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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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-96b231d4/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b231d4/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.474920 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -27.022
Base-Backbone interact. energy: -0.222
local terms energy: -53.333143
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 20.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.629622 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -39.023
Base-Backbone interact. energy: -0.695
local terms energy: -74.971730
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 44.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.477284 (E_RNA)
where:
Base-Base interactions energy: -56.406
where: short stacking energy: -29.251
Base-Backbone interact. energy: 0.196
local terms energy: -53.517652
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: -4.756
Dist. restrs. and SS energy: 29.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.139327 (E_RNA)
where:
Base-Base interactions energy: -60.869
where: short stacking energy: -25.823
Base-Backbone interact. energy: -1.005
local terms energy: -63.596912
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -6.150
Dist. restrs. and SS energy: 25.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191898 (E_RNA)
where:
Base-Base interactions energy: -52.656
where: short stacking energy: -29.833
Base-Backbone interact. energy: -0.266
local terms energy: -58.518393
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 16.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.037249 (E_RNA)
where:
Base-Base interactions energy: -57.160
where: short stacking energy: -27.739
Base-Backbone interact. energy: -0.167
local terms energy: -61.987710
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -5.760
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.848661 (E_RNA)
where:
Base-Base interactions energy: -34.682
where: short stacking energy: -33.506
Base-Backbone interact. energy: -0.032
local terms energy: -58.221630
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 41.346 (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: 2
Temperature: 1.350000
Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.492599 (E_RNA)
where:
Base-Base interactions energy: -41.464
where: short stacking energy: -23.048
Base-Backbone interact. energy: 1.120
local terms energy: -45.848986
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -10.441
flat angles P-C4'-P energy: -5.279
tors. eta vs tors. theta energy: -1.099
Dist. restrs. and SS energy: 32.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.715700 (E_RNA)
where:
Base-Base interactions energy: -81.264
where: short stacking energy: -26.382
Base-Backbone interact. energy: -0.056
local terms energy: -59.382889
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -11.642
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.385429 (E_RNA)
where:
Base-Base interactions energy: -51.597
where: short stacking energy: -30.593
Base-Backbone interact. energy: -0.355
local terms energy: -52.433543
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: 1.559
Dist. restrs. and SS energy: 22.107 (S_DIST_RNA)
chem. 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: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.762899 (E_RNA)
where:
Base-Base interactions energy: -61.494
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.515
local terms energy: -64.753519
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 22.298 (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: 4
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -121.402550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.411958 (E_RNA)
where:
Base-Base interactions energy: -82.756
where: short stacking energy: -26.671
Base-Backbone interact. energy: -0.065
local terms energy: -56.448826
where:
bonds (distance) C4'-P energy: -10.716
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -15.944
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -0.143
Dist. restrs. and SS energy: 14.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -96.617825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.818826 (E_RNA)
where:
Base-Base interactions energy: -55.809
where: short stacking energy: -20.855
Base-Backbone interact. energy: -1.006
local terms energy: -51.118688
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -11.601
flat angles P-C4'-P energy: -6.506
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.931422 (E_RNA)
where:
Base-Base interactions energy: -65.545
where: short stacking energy: -25.417
Base-Backbone interact. energy: -0.030
local terms energy: -50.356792
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -12.269
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -4.926
Dist. restrs. and SS energy: 7.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.175807 (E_RNA)
where:
Base-Base interactions energy: -56.726
where: short stacking energy: -21.200
Base-Backbone interact. energy: -0.943
local terms energy: -53.506394
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -2.543
tors. eta vs tors. theta energy: -4.526
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.445559 (E_RNA)
where:
Base-Base interactions energy: -41.292
where: short stacking energy: -20.953
Base-Backbone interact. energy: 1.463
local terms energy: -45.432598
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -8.033
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -0.155
Dist. restrs. and SS energy: 19.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.768404 (E_RNA)
where:
Base-Base interactions energy: -111.604
where: short stacking energy: -48.992
Base-Backbone interact. energy: -0.192
local terms energy: -69.686722
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.704028 (E_RNA)
where:
Base-Base interactions energy: -82.744
where: short stacking energy: -39.448
Base-Backbone interact. energy: 0.128
local terms energy: -65.423589
where:
bonds (distance) C4'-P energy: -12.115
bonds (distance) P-C4' energy: -21.544
flat angles C4'-P-C4' energy: -11.567
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -11.242
Dist. restrs. and SS energy: 13.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -133.503254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.503254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.289369 (E_RNA)
where:
Base-Base interactions energy: -79.863
where: short stacking energy: -19.374
Base-Backbone interact. energy: -0.170
local terms energy: -66.397262
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -4.053
Dist. restrs. and SS energy: 10.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.628920 (E_RNA)
where:
Base-Base interactions energy: -39.211
where: short stacking energy: -31.805
Base-Backbone interact. energy: -0.269
local terms energy: -67.617643
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -1.392
Dist. restrs. and SS energy: 13.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -102.923695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.607946 (E_RNA)
where:
Base-Base interactions energy: -59.597
where: short stacking energy: -17.537
Base-Backbone interact. energy: -0.342
local terms energy: -49.668699
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -8.687
flat angles P-C4'-P energy: -8.131
tors. eta vs tors. theta energy: 1.128
Dist. restrs. and SS energy: 6.684 (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: 4
Temperature: 1.221429
Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.632969 (E_RNA)
where:
Base-Base interactions energy: -56.013
where: short stacking energy: -23.319
Base-Backbone interact. energy: -0.835
local terms energy: -37.385895
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -11.974
flat angles P-C4'-P energy: -2.187
tors. eta vs tors. theta energy: 4.010
Dist. restrs. and SS energy: 13.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -134.710353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.983850 (E_RNA)
where:
Base-Base interactions energy: -93.724
where: short stacking energy: -36.088
Base-Backbone interact. energy: -0.225
local terms energy: -44.034663
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -8.619
flat angles P-C4'-P energy: -4.251
tors. eta vs tors. theta energy: -3.655
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: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -89.565366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.044206 (E_RNA)
where:
Base-Base interactions energy: -42.645
where: short stacking energy: -13.573
Base-Backbone interact. energy: -0.800
local terms energy: -53.937017
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -5.682
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -2.533
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.959719 (E_RNA)
where:
Base-Base interactions energy: -110.929
where: short stacking energy: -38.294
Base-Backbone interact. energy: -0.189
local terms energy: -71.778878
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -10.245
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -141.886847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.886847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.082719 (E_RNA)
where:
Base-Base interactions energy: -88.447
where: short stacking energy: -30.114
Base-Backbone interact. energy: -1.082
local terms energy: -58.682676
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -2.957
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.654083 (E_RNA)
where:
Base-Base interactions energy: -103.139
where: short stacking energy: -36.727
Base-Backbone interact. energy: -0.362
local terms energy: -52.252813
where:
bonds (distance) C4'-P energy: -8.973
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -3.581
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -117.767736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.488916 (E_RNA)
where:
Base-Base interactions energy: -70.952
where: short stacking energy: -30.133
Base-Backbone interact. energy: -0.740
local terms energy: -60.796500
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -12.963
flat angles P-C4'-P energy: -8.666
tors. eta vs tors. theta energy: -6.704
Dist. restrs. and SS energy: 14.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.090077 (E_RNA)
where:
Base-Base interactions energy: -49.532
where: short stacking energy: -20.598
Base-Backbone interact. energy: -0.261
local terms energy: -45.818905
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -11.184
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: 2.723
Dist. restrs. and SS energy: 12.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.154208 (E_RNA)
where:
Base-Base interactions energy: -100.801
where: short stacking energy: -36.074
Base-Backbone interact. energy: -0.494
local terms energy: -54.900775
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -13.893
flat angles P-C4'-P energy: -2.573
tors. eta vs tors. theta energy: -8.805
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.508215 (E_RNA)
where:
Base-Base interactions energy: -69.709
where: short stacking energy: -26.621
Base-Backbone interact. energy: 0.619
local terms energy: -41.220803
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -8.484
flat angles P-C4'-P energy: -0.920
tors. eta vs tors. theta energy: -2.328
Dist. restrs. and SS energy: 7.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -85.614030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.401736 (E_RNA)
where:
Base-Base interactions energy: -50.237
where: short stacking energy: -11.620
Base-Backbone interact. energy: -0.392
local terms energy: -44.594363
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -10.519
flat angles P-C4'-P energy: -7.274
tors. eta vs tors. theta energy: -0.698
Dist. restrs. and SS energy: 8.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.448592 (E_RNA)
where:
Base-Base interactions energy: -117.993
where: short stacking energy: -50.053
Base-Backbone interact. energy: -0.074
local terms energy: -63.052665
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -6.630
tors. eta vs tors. theta energy: -10.839
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -155.960063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.050305 (E_RNA)
where:
Base-Base interactions energy: -97.287
where: short stacking energy: -42.470
Base-Backbone interact. energy: -0.255
local terms energy: -61.873123
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -4.067
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -165.534579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.066996 (E_RNA)
where:
Base-Base interactions energy: -98.393
where: short stacking energy: -40.954
Base-Backbone interact. energy: -0.390
local terms energy: -79.284459
where:
bonds (distance) C4'-P energy: -18.533
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: 12.532 (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: 5
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -144.672415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.923518 (E_RNA)
where:
Base-Base interactions energy: -91.057
where: short stacking energy: -33.212
Base-Backbone interact. energy: -0.143
local terms energy: -62.661251
where:
bonds (distance) C4'-P energy: -10.343
bonds (distance) P-C4' energy: -12.856
flat angles C4'-P-C4' energy: -13.350
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.530608 (E_RNA)
where:
Base-Base interactions energy: -129.124
where: short stacking energy: -50.455
Base-Backbone interact. energy: -0.005
local terms energy: -53.676781
where:
bonds (distance) C4'-P energy: -12.916
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -10.864
flat angles P-C4'-P energy: -3.421
tors. eta vs tors. theta energy: -11.078
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.008095 (E_RNA)
where:
Base-Base interactions energy: -50.759
where: short stacking energy: -23.979
Base-Backbone interact. energy: -0.309
local terms energy: -59.395924
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -11.759
flat angles P-C4'-P energy: -7.505
tors. eta vs tors. theta energy: -10.347
Dist. restrs. and SS energy: 11.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -99.705649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.026414 (E_RNA)
where:
Base-Base interactions energy: -61.653
where: short stacking energy: -24.043
Base-Backbone interact. energy: -0.433
local terms energy: -52.864853
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -10.765
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -1.471
Dist. restrs. and SS energy: 14.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -102.277090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.691625 (E_RNA)
where:
Base-Base interactions energy: -68.188
where: short stacking energy: -20.060
Base-Backbone interact. energy: -0.162
local terms energy: -45.341189
where:
bonds (distance) C4'-P energy: -13.120
bonds (distance) P-C4' energy: -11.283
flat angles C4'-P-C4' energy: -13.504
flat angles P-C4'-P energy: -6.802
tors. eta vs tors. theta energy: -0.632
Dist. restrs. and SS energy: 11.415 (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: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.551320 (E_RNA)
where:
Base-Base interactions energy: -122.624
where: short stacking energy: -56.051
Base-Backbone interact. energy: -0.128
local terms energy: -75.096050
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -15.910
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -162.792084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.792084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.035474 (E_RNA)
where:
Base-Base interactions energy: -96.301
where: short stacking energy: -47.431
Base-Backbone interact. energy: -0.272
local terms energy: -73.815125
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -10.694
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -153.553433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.272246 (E_RNA)
where:
Base-Base interactions energy: -106.432
where: short stacking energy: -30.562
Base-Backbone interact. energy: -0.091
local terms energy: -50.013228
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -3.947
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.331128 (E_RNA)
where:
Base-Base interactions energy: -132.720
where: short stacking energy: -48.546
Base-Backbone interact. energy: -0.281
local terms energy: -66.330460
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -7.777
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -149.586020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.548040 (E_RNA)
where:
Base-Base interactions energy: -96.536
where: short stacking energy: -39.383
Base-Backbone interact. energy: -0.060
local terms energy: -61.648497
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -15.227
flat angles C4'-P-C4' energy: -11.384
flat angles P-C4'-P energy: -7.648
tors. eta vs tors. theta energy: -13.593
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -130.938707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.846665 (E_RNA)
where:
Base-Base interactions energy: -84.940
where: short stacking energy: -36.556
Base-Backbone interact. energy: 0.513
local terms energy: -52.419912
where:
bonds (distance) C4'-P energy: -9.825
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -10.289
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -2.489
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -98.879879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.056884 (E_RNA)
where:
Base-Base interactions energy: -61.118
where: short stacking energy: -20.847
Base-Backbone interact. energy: -0.258
local terms energy: -46.297372
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -11.631
flat angles C4'-P-C4' energy: -14.531
flat angles P-C4'-P energy: -1.958
tors. eta vs tors. theta energy: -1.550
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -96.569115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.363479 (E_RNA)
where:
Base-Base interactions energy: -54.986
where: short stacking energy: -21.504
Base-Backbone interact. energy: 1.539
local terms energy: -53.916301
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: 1.417
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.629719 (E_RNA)
where:
Base-Base interactions energy: -138.860
where: short stacking energy: -60.783
Base-Backbone interact. energy: 1.340
local terms energy: -68.892416
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -10.784
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -172.242807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.938847 (E_RNA)
where:
Base-Base interactions energy: -111.189
where: short stacking energy: -43.664
Base-Backbone interact. energy: -1.368
local terms energy: -65.610384
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -8.309
flat angles P-C4'-P energy: -7.359
tors. eta vs tors. theta energy: -11.712
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -197.836853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.052576 (E_RNA)
where:
Base-Base interactions energy: -130.618
where: short stacking energy: -51.468
Base-Backbone interact. energy: -0.519
local terms energy: -66.916150
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -9.699
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -155.590164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.590164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.911157 (E_RNA)
where:
Base-Base interactions energy: -108.538
where: short stacking energy: -40.848
Base-Backbone interact. energy: -0.120
local terms energy: -50.253242
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -12.914
flat angles C4'-P-C4' energy: -9.573
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -6.886
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -151.003472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.003472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.596614 (E_RNA)
where:
Base-Base interactions energy: -100.083
where: short stacking energy: -38.998
Base-Backbone interact. energy: -0.093
local terms energy: -55.722301
where:
bonds (distance) C4'-P energy: -6.555
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -8.376
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -122.831119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.476895 (E_RNA)
where:
Base-Base interactions energy: -74.207
where: short stacking energy: -34.150
Base-Backbone interact. energy: -0.122
local terms energy: -57.674586
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -11.732
flat angles C4'-P-C4' energy: -11.373
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -4.988
Dist. restrs. and SS energy: 8.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -123.781074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.969633 (E_RNA)
where:
Base-Base interactions energy: -59.746
where: short stacking energy: -22.029
Base-Backbone interact. energy: -0.304
local terms energy: -67.919114
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -14.732
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -2.988
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.384080 (E_RNA)
where:
Base-Base interactions energy: -60.852
where: short stacking energy: -12.030
Base-Backbone interact. energy: 1.264
local terms energy: -43.269705
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -12.785
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -3.370
tors. eta vs tors. theta energy: 0.749
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.463858 (E_RNA)
where:
Base-Base interactions energy: -126.014
where: short stacking energy: -50.900
Base-Backbone interact. energy: -0.147
local terms energy: -73.834547
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -14.285
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.734280 (E_RNA)
where:
Base-Base interactions energy: -137.491
where: short stacking energy: -56.526
Base-Backbone interact. energy: -0.026
local terms energy: -69.217073
where:
bonds (distance) C4'-P energy: -14.238
bonds (distance) P-C4' energy: -13.307
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -8.715
tors. eta vs tors. theta energy: -14.720
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -159.467952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.695266 (E_RNA)
where:
Base-Base interactions energy: -98.657
where: short stacking energy: -37.901
Base-Backbone interact. energy: -1.838
local terms energy: -66.984031
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -6.191
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 7.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -169.553608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.971593 (E_RNA)
where:
Base-Base interactions energy: -108.309
where: short stacking energy: -28.715
Base-Backbone interact. energy: 2.228
local terms energy: -70.272994
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -17.453
flat angles C4'-P-C4' energy: -12.120
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -164.099389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.927644 (E_RNA)
where:
Base-Base interactions energy: -104.603
where: short stacking energy: -39.930
Base-Backbone interact. energy: -0.118
local terms energy: -65.206592
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -16.616
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -7.718
Dist. restrs. and SS energy: 5.828 (S_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: 9
Temperature: 1.221429
Total energy: -150.456389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.456389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.034522 (E_RNA)
where:
Base-Base interactions energy: -86.879
where: short stacking energy: -22.825
Base-Backbone interact. energy: -0.099
local terms energy: -68.056473
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -16.180
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -11.385
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: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -134.751876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.683204 (E_RNA)
where:
Base-Base interactions energy: -79.632
where: short stacking energy: -25.751
Base-Backbone interact. energy: -0.128
local terms energy: -63.922469
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -10.471
tors. eta vs tors. theta energy: -4.586
Dist. restrs. and SS energy: 8.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.743626 (E_RNA)
where:
Base-Base interactions energy: -70.907
where: short stacking energy: -25.757
Base-Backbone interact. energy: -0.303
local terms energy: -49.534288
where:
bonds (distance) C4'-P energy: -13.895
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -0.926
Dist. restrs. and SS energy: 11.844 (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: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -213.475957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.475957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.752838 (E_RNA)
where:
Base-Base interactions energy: -139.915
where: short stacking energy: -58.723
Base-Backbone interact. energy: -0.090
local terms energy: -74.829928
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -13.215
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -226.611683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.527687 (E_RNA)
where:
Base-Base interactions energy: -144.791
where: short stacking energy: -61.560
Base-Backbone interact. energy: -0.120
local terms energy: -82.616574
where:
bonds (distance) C4'-P energy: -16.940
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -18.444
flat angles P-C4'-P energy: -12.790
tors. eta vs tors. theta energy: -16.554
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: 3, replica: 5
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -183.413344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.521412 (E_RNA)
where:
Base-Base interactions energy: -120.695
where: short stacking energy: -48.492
Base-Backbone interact. energy: -0.464
local terms energy: -66.362290
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -15.820
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -8.565
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -144.089127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.620337 (E_RNA)
where:
Base-Base interactions energy: -103.215
where: short stacking energy: -41.296
Base-Backbone interact. energy: -0.321
local terms energy: -47.863060
where:
bonds (distance) C4'-P energy: -11.529
bonds (distance) P-C4' energy: -13.219
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -3.358
tors. eta vs tors. theta energy: -7.718
Dist. restrs. and SS energy: 6.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -159.158970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.924467 (E_RNA)
where:
Base-Base interactions energy: -105.654
where: short stacking energy: -36.153
Base-Backbone interact. energy: -0.065
local terms energy: -56.218817
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -1.812
tors. eta vs tors. theta energy: -6.712
Dist. restrs. and SS energy: 2.765 (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: 4
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -170.242073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.242073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.866933 (E_RNA)
where:
Base-Base interactions energy: -112.975
where: short stacking energy: -46.329
Base-Backbone interact. energy: -0.080
local terms energy: -61.812207
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -10.788
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -10.198
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: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -120.895481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.895481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.157402 (E_RNA)
where:
Base-Base interactions energy: -78.840
where: short stacking energy: -37.810
Base-Backbone interact. energy: 2.616
local terms energy: -51.313938
where:
bonds (distance) C4'-P energy: -10.551
bonds (distance) P-C4' energy: -16.280
flat angles C4'-P-C4' energy: -8.620
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -5.101
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -99.356231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.752811 (E_RNA)
where:
Base-Base interactions energy: -56.670
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.163
local terms energy: -51.918974
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -18.513
flat angles C4'-P-C4' energy: -11.657
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -0.633
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. 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: -207.313227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.208302 (E_RNA)
where:
Base-Base interactions energy: -132.474
where: short stacking energy: -59.534
Base-Backbone interact. energy: -0.204
local terms energy: -77.836377
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -15.130
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -15.221
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -200.693835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.693835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.245682 (E_RNA)
where:
Base-Base interactions energy: -130.907
where: short stacking energy: -46.865
Base-Backbone interact. energy: -0.312
local terms energy: -72.026689
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -13.947
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -213.271816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.271816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.362418 (E_RNA)
where:
Base-Base interactions energy: -140.790
where: short stacking energy: -52.284
Base-Backbone interact. energy: -0.566
local terms energy: -72.006200
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -10.601
tors. eta vs tors. theta energy: -13.484
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -173.514619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.514619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.625396 (E_RNA)
where:
Base-Base interactions energy: -112.925
where: short stacking energy: -37.541
Base-Backbone interact. energy: -0.103
local terms energy: -64.236697
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -14.079
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -6.253
tors. eta vs tors. theta energy: -14.002
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -143.643552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.703070 (E_RNA)
where:
Base-Base interactions energy: -98.576
where: short stacking energy: -25.365
Base-Backbone interact. energy: -0.802
local terms energy: -51.837901
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -4.311
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -151.043440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.043440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.707608 (E_RNA)
where:
Base-Base interactions energy: -103.515
where: short stacking energy: -34.224
Base-Backbone interact. energy: -0.202
local terms energy: -54.990419
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -10.456
flat angles C4'-P-C4' energy: -9.220
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -7.456
Dist. restrs. and SS energy: 7.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -149.849519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.849519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.105808 (E_RNA)
where:
Base-Base interactions energy: -97.429
where: short stacking energy: -42.145
Base-Backbone interact. energy: -0.008
local terms energy: -60.669314
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -4.298
tors. eta vs tors. theta energy: -12.877
Dist. restrs. and SS energy: 8.256 (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: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -107.344147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.155368 (E_RNA)
where:
Base-Base interactions energy: -55.108
where: short stacking energy: -17.993
Base-Backbone interact. energy: -0.817
local terms energy: -59.230489
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -1.361
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. 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: -211.099832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.298793 (E_RNA)
where:
Base-Base interactions energy: -138.967
where: short stacking energy: -59.083
Base-Backbone interact. energy: -0.166
local terms energy: -75.964180
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -8.060
tors. eta vs tors. theta energy: -15.719
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.798 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -197.251655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.366356 (E_RNA)
where:
Base-Base interactions energy: -128.245
where: short stacking energy: -46.547
Base-Backbone interact. energy: -0.081
local terms energy: -71.040291
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -12.627
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -10.841
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: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -204.524038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.524038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.327235 (E_RNA)
where:
Base-Base interactions energy: -127.814
where: short stacking energy: -51.547
Base-Backbone interact. energy: -0.748
local terms energy: -76.764588
where:
bonds (distance) C4'-P energy: -14.966
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -13.099
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: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -188.281185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.696514 (E_RNA)
where:
Base-Base interactions energy: -130.504
where: short stacking energy: -52.071
Base-Backbone interact. energy: -0.200
local terms energy: -62.764339
where:
bonds (distance) C4'-P energy: -8.469
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -12.965
flat angles P-C4'-P energy: -6.390
tors. eta vs tors. theta energy: -15.821
Dist. restrs. and SS energy: 4.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -166.093517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.093517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.877276 (E_RNA)
where:
Base-Base interactions energy: -108.868
where: short stacking energy: -47.373
Base-Backbone interact. energy: -0.202
local terms energy: -64.349834
where:
bonds (distance) C4'-P energy: -16.849
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -9.215
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -156.303959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.303959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.868190 (E_RNA)
where:
Base-Base interactions energy: -94.988
where: short stacking energy: -39.237
Base-Backbone interact. energy: -0.955
local terms energy: -63.924664
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -15.677
flat angles P-C4'-P energy: -6.114
tors. eta vs tors. theta energy: -9.190
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: 2
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -123.149729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.236939 (E_RNA)
where:
Base-Base interactions energy: -70.151
where: short stacking energy: -23.727
Base-Backbone interact. energy: -0.544
local terms energy: -58.542190
where:
bonds (distance) C4'-P energy: -10.633
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -18.731
flat angles P-C4'-P energy: -7.740
tors. eta vs tors. theta energy: -3.936
Dist. restrs. and SS energy: 6.087 (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: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -135.336808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.336808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.373941 (E_RNA)
where:
Base-Base interactions energy: -87.377
where: short stacking energy: -45.564
Base-Backbone interact. energy: -0.123
local terms energy: -53.873101
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -11.966
flat angles P-C4'-P energy: -6.638
tors. eta vs tors. theta energy: -7.612
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: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -214.580381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.580381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.928272 (E_RNA)
where:
Base-Base interactions energy: -142.339
where: short stacking energy: -56.089
Base-Backbone interact. energy: -0.032
local terms energy: -73.344214
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -11.190
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -13.391
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -211.166503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.166503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.514805 (E_RNA)
where:
Base-Base interactions energy: -137.713
where: short stacking energy: -60.528
Base-Backbone interact. energy: -0.112
local terms energy: -74.690515
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -14.809
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -15.228
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: 5
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -202.884568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.570558 (E_RNA)
where:
Base-Base interactions energy: -132.549
where: short stacking energy: -47.008
Base-Backbone interact. energy: -0.196
local terms energy: -71.825190
where:
bonds (distance) C4'-P energy: -10.275
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -15.185
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -182.906939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.906939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.920332 (E_RNA)
where:
Base-Base interactions energy: -127.053
where: short stacking energy: -42.440
Base-Backbone interact. energy: -0.017
local terms energy: -58.850065
where:
bonds (distance) C4'-P energy: -13.742
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -10.430
flat angles P-C4'-P energy: -6.693
tors. eta vs tors. theta energy: -11.096
Dist. restrs. and SS energy: 3.013 (S_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: 13
Temperature: 1.157143
Total energy: -159.499656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.499656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.785152 (E_RNA)
where:
Base-Base interactions energy: -107.888
where: short stacking energy: -48.802
Base-Backbone interact. energy: -0.261
local terms energy: -58.482486
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -11.001
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -5.498
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -154.668315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.668315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.005465 (E_RNA)
where:
Base-Base interactions energy: -94.701
where: short stacking energy: -35.129
Base-Backbone interact. energy: -0.296
local terms energy: -65.094440
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -16.944
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -6.730
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -126.238603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.948278 (E_RNA)
where:
Base-Base interactions energy: -82.456
where: short stacking energy: -24.420
Base-Backbone interact. energy: -1.222
local terms energy: -46.271005
where:
bonds (distance) C4'-P energy: -10.697
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -6.330
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -5.491
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: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -136.550238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.550238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.179315 (E_RNA)
where:
Base-Base interactions energy: -89.155
where: short stacking energy: -42.668
Base-Backbone interact. energy: -0.651
local terms energy: -52.373330
where:
bonds (distance) C4'-P energy: -14.137
bonds (distance) P-C4' energy: -9.049
flat angles C4'-P-C4' energy: -9.657
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -213.500396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.500396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.594206 (E_RNA)
where:
Base-Base interactions energy: -139.971
where: short stacking energy: -54.944
Base-Backbone interact. energy: -0.533
local terms energy: -75.089941
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -13.441
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -10.506
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: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -212.414545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.414545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.549796 (E_RNA)
where:
Base-Base interactions energy: -143.364
where: short stacking energy: -57.577
Base-Backbone interact. energy: -0.022
local terms energy: -70.697055
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -13.065
flat angles P-C4'-P energy: -9.475
tors. eta vs tors. theta energy: -13.701
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -187.408162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.408162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.883317 (E_RNA)
where:
Base-Base interactions energy: -124.965
where: short stacking energy: -53.229
Base-Backbone interact. energy: -0.627
local terms energy: -65.291542
where:
bonds (distance) C4'-P energy: -12.067
bonds (distance) P-C4' energy: -14.823
flat angles C4'-P-C4' energy: -8.663
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -162.974877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.974877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.388411 (E_RNA)
where:
Base-Base interactions energy: -111.724
where: short stacking energy: -38.473
Base-Backbone interact. energy: -0.136
local terms energy: -55.058643
where:
bonds (distance) C4'-P energy: -10.943
bonds (distance) P-C4' energy: -14.758
flat angles C4'-P-C4' energy: -10.471
flat angles P-C4'-P energy: -8.413
tors. eta vs tors. theta energy: -10.474
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -170.966299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.138739 (E_RNA)
where:
Base-Base interactions energy: -108.833
where: short stacking energy: -35.048
Base-Backbone interact. energy: -0.029
local terms energy: -65.276526
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -14.137
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -7.199
Dist. restrs. and SS energy: 3.172 (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: 3
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -150.379058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.379058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.376347 (E_RNA)
where:
Base-Base interactions energy: -98.849
where: short stacking energy: -39.255
Base-Backbone interact. energy: -0.066
local terms energy: -59.754151
where:
bonds (distance) C4'-P energy: -11.226
bonds (distance) P-C4' energy: -14.336
flat angles C4'-P-C4' energy: -15.986
flat angles P-C4'-P energy: -10.964
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -140.813647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.813647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.988845 (E_RNA)
where:
Base-Base interactions energy: -96.957
where: short stacking energy: -37.748
Base-Backbone interact. energy: -0.476
local terms energy: -51.556001
where:
bonds (distance) C4'-P energy: -12.367
bonds (distance) P-C4' energy: -15.179
flat angles C4'-P-C4' energy: -11.361
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -3.507
Dist. restrs. and SS energy: 8.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -124.850989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.085739 (E_RNA)
where:
Base-Base interactions energy: -84.886
where: short stacking energy: -30.866
Base-Backbone interact. energy: 4.155
local terms energy: -48.355062
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -9.382
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -0.836
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -219.538107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.538107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.906073 (E_RNA)
where:
Base-Base interactions energy: -146.625
where: short stacking energy: -65.131
Base-Backbone interact. energy: 0.496
local terms energy: -73.776405
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -13.848
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -15.894
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -225.195526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.195526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.497241 (E_RNA)
where:
Base-Base interactions energy: -148.724
where: short stacking energy: -66.077
Base-Backbone interact. energy: -0.080
local terms energy: -77.866451
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -181.480289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.480289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.766662 (E_RNA)
where:
Base-Base interactions energy: -111.408
where: short stacking energy: -42.881
Base-Backbone interact. energy: -0.121
local terms energy: -74.237016
where:
bonds (distance) C4'-P energy: -17.809
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -11.189
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: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -184.749512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.749512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.739756 (E_RNA)
where:
Base-Base interactions energy: -119.911
where: short stacking energy: -39.301
Base-Backbone interact. energy: -0.272
local terms energy: -68.557181
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -14.880
flat angles P-C4'-P energy: -7.996
tors. eta vs tors. theta energy: -7.664
Dist. restrs. and SS energy: 3.990 (S_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: 15
Temperature: 1.157143
Total energy: -185.819764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.498839 (E_RNA)
where:
Base-Base interactions energy: -119.705
where: short stacking energy: -54.427
Base-Backbone interact. energy: -0.198
local terms energy: -67.595191
where:
bonds (distance) C4'-P energy: -8.210
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -12.932
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -14.078
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: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -133.631919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.631919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.773394 (E_RNA)
where:
Base-Base interactions energy: -84.560
where: short stacking energy: -36.634
Base-Backbone interact. energy: 1.334
local terms energy: -58.548033
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -17.711
flat angles C4'-P-C4' energy: -10.632
flat angles P-C4'-P energy: -9.260
tors. eta vs tors. theta energy: -3.597
Dist. restrs. and SS energy: 8.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -132.591834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.591834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.049889 (E_RNA)
where:
Base-Base interactions energy: -83.064
where: short stacking energy: -41.982
Base-Backbone interact. energy: -1.071
local terms energy: -62.208433
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -16.610
flat angles C4'-P-C4' energy: -11.539
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -9.603
Dist. restrs. and SS energy: 9.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.294 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -82.875407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.177640 (E_RNA)
where:
Base-Base interactions energy: -45.582
where: short stacking energy: -13.892
Base-Backbone interact. energy: -0.615
local terms energy: -45.980899
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -3.463
tors. eta vs tors. theta energy: 5.458
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -230.686363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.872464 (E_RNA)
where:
Base-Base interactions energy: -150.100
where: short stacking energy: -68.899
Base-Backbone interact. energy: -0.039
local terms energy: -82.984010
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -16.514
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -213.558770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.558770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.223915 (E_RNA)
where:
Base-Base interactions energy: -135.592
where: short stacking energy: -54.736
Base-Backbone interact. energy: -0.208
local terms energy: -78.423992
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -14.574
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -172.081512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.569346 (E_RNA)
where:
Base-Base interactions energy: -121.896
where: short stacking energy: -47.422
Base-Backbone interact. energy: -0.147
local terms energy: -54.719052
where:
bonds (distance) C4'-P energy: -12.759
bonds (distance) P-C4' energy: -13.996
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -6.911
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -183.956164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.956164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.752688 (E_RNA)
where:
Base-Base interactions energy: -114.842
where: short stacking energy: -46.797
Base-Backbone interact. energy: -0.077
local terms energy: -71.833272
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -11.627
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -16.180
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: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -158.251035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.251035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.775701 (E_RNA)
where:
Base-Base interactions energy: -101.090
where: short stacking energy: -30.706
Base-Backbone interact. energy: -0.180
local terms energy: -59.506104
where:
bonds (distance) C4'-P energy: -11.708
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -11.236
flat angles P-C4'-P energy: -8.984
tors. eta vs tors. theta energy: -10.439
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. 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: -148.317336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.317336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.294273 (E_RNA)
where:
Base-Base interactions energy: -89.095
where: short stacking energy: -32.784
Base-Backbone interact. energy: -0.220
local terms energy: -60.978644
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -12.987
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -9.437
tors. eta vs tors. theta energy: -7.776
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: 3
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -147.262208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.403660 (E_RNA)
where:
Base-Base interactions energy: -85.111
where: short stacking energy: -39.965
Base-Backbone interact. energy: -0.079
local terms energy: -68.904274
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -8.179
Dist. restrs. and SS energy: 5.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -109.208841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.208841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.221293 (E_RNA)
where:
Base-Base interactions energy: -65.227
where: short stacking energy: -27.862
Base-Backbone interact. energy: -0.218
local terms energy: -47.775795
where:
bonds (distance) C4'-P energy: -9.826
bonds (distance) P-C4' energy: -15.374
flat angles C4'-P-C4' energy: -12.980
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: 0.711
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -226.589533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.034266 (E_RNA)
where:
Base-Base interactions energy: -144.053
where: short stacking energy: -64.530
Base-Backbone interact. energy: -0.016
local terms energy: -83.319468
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -16.532
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -12.571
tors. eta vs tors. theta energy: -15.892
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -215.805479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.319013 (E_RNA)
where:
Base-Base interactions energy: -134.251
where: short stacking energy: -58.199
Base-Backbone interact. energy: -0.058
local terms energy: -83.010816
where:
bonds (distance) C4'-P energy: -14.858
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -20.408
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -15.712
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -194.247102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.247102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.540240 (E_RNA)
where:
Base-Base interactions energy: -130.057
where: short stacking energy: -48.238
Base-Backbone interact. energy: -0.286
local terms energy: -67.050604
where:
bonds (distance) C4'-P energy: -12.758
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -12.357
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -176.995239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.859665 (E_RNA)
where:
Base-Base interactions energy: -116.180
where: short stacking energy: -40.684
Base-Backbone interact. energy: -0.142
local terms energy: -63.426800
where:
bonds (distance) C4'-P energy: -13.553
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: -9.858
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -159.439242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.439242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.847578 (E_RNA)
where:
Base-Base interactions energy: -102.617
where: short stacking energy: -48.709
Base-Backbone interact. energy: 2.362
local terms energy: -63.592909
where:
bonds (distance) C4'-P energy: -9.031
bonds (distance) P-C4' energy: -14.976
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -13.470
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -157.399141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.399141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.028609 (E_RNA)
where:
Base-Base interactions energy: -99.858
where: short stacking energy: -32.483
Base-Backbone interact. energy: -0.194
local terms energy: -61.627045
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -10.482
tors. eta vs tors. theta energy: -8.510
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -126.963765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.627178 (E_RNA)
where:
Base-Base interactions energy: -80.861
where: short stacking energy: -22.521
Base-Backbone interact. energy: -0.502
local terms energy: -49.264914
where:
bonds (distance) C4'-P energy: -6.485
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -10.377
flat angles P-C4'-P energy: -9.689
tors. eta vs tors. theta energy: -3.412
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -109.325868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.325868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.561712 (E_RNA)
where:
Base-Base interactions energy: -77.018
where: short stacking energy: -22.816
Base-Backbone interact. energy: 0.753
local terms energy: -42.297557
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -11.753
flat angles P-C4'-P energy: -3.842
tors. eta vs tors. theta energy: 1.547
Dist. restrs. and SS energy: 9.236 (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: 18
Temperature: 0.900000
Total energy: -232.822593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.142531 (E_RNA)
where:
Base-Base interactions energy: -149.700
where: short stacking energy: -67.709
Base-Backbone interact. energy: 0.126
local terms energy: -84.153054
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -17.855
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -17.139
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -220.261224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.261224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.843699 (E_RNA)
where:
Base-Base interactions energy: -142.723
where: short stacking energy: -62.675
Base-Backbone interact. energy: 1.190
local terms energy: -80.646720
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -18.674
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -18.074
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -190.796543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.796543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.624342 (E_RNA)
where:
Base-Base interactions energy: -129.339
where: short stacking energy: -48.018
Base-Backbone interact. energy: -0.150
local terms energy: -66.038991
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -14.915
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -12.808
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -184.933614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.933614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.304608 (E_RNA)
where:
Base-Base interactions energy: -123.196
where: short stacking energy: -40.106
Base-Backbone interact. energy: -0.206
local terms energy: -64.252387
where:
bonds (distance) C4'-P energy: -14.249
bonds (distance) P-C4' energy: -15.276
flat angles C4'-P-C4' energy: -11.539
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -11.890
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -182.226821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.226821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.575929 (E_RNA)
where:
Base-Base interactions energy: -125.138
where: short stacking energy: -56.852
Base-Backbone interact. energy: 0.793
local terms energy: -62.200945
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -8.933
flat angles C4'-P-C4' energy: -13.031
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -13.148
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -118.902878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.364368 (E_RNA)
where:
Base-Base interactions energy: -71.617
where: short stacking energy: -20.340
Base-Backbone interact. energy: -0.438
local terms energy: -54.309903
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -19.688
flat angles C4'-P-C4' energy: -12.315
flat angles P-C4'-P energy: -4.415
tors. eta vs tors. theta energy: -3.570
Dist. restrs. and SS energy: 7.461 (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: 2
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -112.641972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.641972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.713205 (E_RNA)
where:
Base-Base interactions energy: -76.303
where: short stacking energy: -24.384
Base-Backbone interact. energy: 0.242
local terms energy: -45.652252
where:
bonds (distance) C4'-P energy: -14.923
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -4.966
flat angles P-C4'-P energy: -6.401
tors. eta vs tors. theta energy: -3.560
Dist. restrs. and SS energy: 9.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -146.891136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.944851 (E_RNA)
where:
Base-Base interactions energy: -97.619
where: short stacking energy: -33.073
Base-Backbone interact. energy: -0.142
local terms energy: -52.188153
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -14.782
flat angles C4'-P-C4' energy: -13.477
flat angles P-C4'-P energy: -1.888
tors. eta vs tors. theta energy: -11.052
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -230.884275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.884275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.114222 (E_RNA)
where:
Base-Base interactions energy: -152.291
where: short stacking energy: -70.236
Base-Backbone interact. energy: -0.099
local terms energy: -79.452630
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -17.302
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -211.576384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.241790 (E_RNA)
where:
Base-Base interactions energy: -143.227
where: short stacking energy: -62.142
Base-Backbone interact. energy: 1.652
local terms energy: -71.318691
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -13.427
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -10.703
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -199.140374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.140374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.896000 (E_RNA)
where:
Base-Base interactions energy: -129.528
where: short stacking energy: -45.531
Base-Backbone interact. energy: -0.607
local terms energy: -72.761346
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -10.160
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -14.841
Dist. restrs. and SS energy: 3.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -188.585568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.040093 (E_RNA)
where:
Base-Base interactions energy: -127.493
where: short stacking energy: -56.201
Base-Backbone interact. energy: 0.518
local terms energy: -63.064698
where:
bonds (distance) C4'-P energy: -10.115
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -11.982
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -14.653
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -163.174930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.442922 (E_RNA)
where:
Base-Base interactions energy: -108.965
where: short stacking energy: -35.463
Base-Backbone interact. energy: -0.187
local terms energy: -56.966307
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -14.738
flat angles C4'-P-C4' energy: -10.656
flat angles P-C4'-P energy: -7.076
tors. eta vs tors. theta energy: -10.817
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -157.147729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.147729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.141799 (E_RNA)
where:
Base-Base interactions energy: -102.313
where: short stacking energy: -37.579
Base-Backbone interact. energy: -0.319
local terms energy: -56.510130
where:
bonds (distance) C4'-P energy: -8.107
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -15.190
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -6.603
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -108.930479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.269603 (E_RNA)
where:
Base-Base interactions energy: -70.810
where: short stacking energy: -26.075
Base-Backbone interact. energy: -0.236
local terms energy: -50.223606
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -5.939
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -4.010
Dist. restrs. and SS energy: 12.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -135.068378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.068378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.935042 (E_RNA)
where:
Base-Base interactions energy: -85.011
where: short stacking energy: -38.913
Base-Backbone interact. energy: -0.201
local terms energy: -58.723005
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -10.233
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -6.829
Dist. restrs. and SS energy: 8.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -232.748057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.887259 (E_RNA)
where:
Base-Base interactions energy: -155.829
where: short stacking energy: -69.866
Base-Backbone interact. energy: -0.176
local terms energy: -78.568709
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -17.475
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -17.009
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -208.916917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.916917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.047773 (E_RNA)
where:
Base-Base interactions energy: -138.617
where: short stacking energy: -56.065
Base-Backbone interact. energy: -0.309
local terms energy: -70.709157
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -10.724
tors. eta vs tors. theta energy: -9.726
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -207.747506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.139996 (E_RNA)
where:
Base-Base interactions energy: -135.660
where: short stacking energy: -58.405
Base-Backbone interact. energy: -0.149
local terms energy: -73.467339
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -14.949
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -13.079
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -182.774524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.774524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.673486 (E_RNA)
where:
Base-Base interactions energy: -122.289
where: short stacking energy: -41.545
Base-Backbone interact. energy: -0.074
local terms energy: -63.309815
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -14.904
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -8.136
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -159.726237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.726237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.181879 (E_RNA)
where:
Base-Base interactions energy: -104.045
where: short stacking energy: -39.582
Base-Backbone interact. energy: -0.198
local terms energy: -58.756404
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -13.401
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -155.083101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.083101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.073515 (E_RNA)
where:
Base-Base interactions energy: -87.893
where: short stacking energy: -48.648
Base-Backbone interact. energy: -1.226
local terms energy: -74.954532
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -16.457
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -12.036
Dist. restrs. and SS energy: 8.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -139.919902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.936705 (E_RNA)
where:
Base-Base interactions energy: -91.211
where: short stacking energy: -34.166
Base-Backbone interact. energy: -0.696
local terms energy: -53.934441
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -5.061
flat angles P-C4'-P energy: -9.327
tors. eta vs tors. theta energy: -7.752
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -118.283761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.095607 (E_RNA)
where:
Base-Base interactions energy: -73.289
where: short stacking energy: -23.575
Base-Backbone interact. energy: 0.175
local terms energy: -49.981511
where:
bonds (distance) C4'-P energy: -6.753
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -11.221
flat angles P-C4'-P energy: -7.466
tors. eta vs tors. theta energy: -5.962
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -220.962102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.153237 (E_RNA)
where:
Base-Base interactions energy: -149.712
where: short stacking energy: -65.486
Base-Backbone interact. energy: -0.205
local terms energy: -74.410364
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -13.090
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -8.268
tors. eta vs tors. theta energy: -20.299
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -209.325571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.325571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.618437 (E_RNA)
where:
Base-Base interactions energy: -139.849
where: short stacking energy: -56.458
Base-Backbone interact. energy: -0.403
local terms energy: -69.366188
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -11.528
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: -15.228
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -197.797597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.780136 (E_RNA)
where:
Base-Base interactions energy: -130.986
where: short stacking energy: -46.536
Base-Backbone interact. energy: -0.161
local terms energy: -70.404285
where:
bonds (distance) C4'-P energy: -12.464
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -12.721
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -162.864149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.864149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.040079 (E_RNA)
where:
Base-Base interactions energy: -97.721
where: short stacking energy: -41.337
Base-Backbone interact. energy: -0.218
local terms energy: -68.658291
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -8.930
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -166.473626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.473626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.915875 (E_RNA)
where:
Base-Base interactions energy: -112.495
where: short stacking energy: -44.411
Base-Backbone interact. energy: -0.358
local terms energy: -58.063234
where:
bonds (distance) C4'-P energy: -7.207
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -13.612
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: -13.543
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: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -171.208335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.318135 (E_RNA)
where:
Base-Base interactions energy: -113.361
where: short stacking energy: -44.554
Base-Backbone interact. energy: -0.459
local terms energy: -59.499118
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -11.002
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -10.438
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: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -149.600714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.600714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.940660 (E_RNA)
where:
Base-Base interactions energy: -88.605
where: short stacking energy: -43.747
Base-Backbone interact. energy: 0.522
local terms energy: -71.129595
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -13.297
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -11.373
tors. eta vs tors. theta energy: -12.766
Dist. restrs. and SS energy: 7.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -118.260464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.260464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.134306 (E_RNA)
where:
Base-Base interactions energy: -77.829
where: short stacking energy: -37.176
Base-Backbone interact. energy: -0.698
local terms energy: -51.607215
where:
bonds (distance) C4'-P energy: -9.728
bonds (distance) P-C4' energy: -14.067
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -1.586
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 11.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -232.044341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.044341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.293437 (E_RNA)
where:
Base-Base interactions energy: -158.629
where: short stacking energy: -71.548
Base-Backbone interact. energy: -0.231
local terms energy: -74.890960
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -15.194
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -217.915937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.915937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.793415 (E_RNA)
where:
Base-Base interactions energy: -147.195
where: short stacking energy: -60.415
Base-Backbone interact. energy: -0.189
local terms energy: -71.409973
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -12.899
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: 3, replica: 3
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -192.702861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.000814 (E_RNA)
where:
Base-Base interactions energy: -127.933
where: short stacking energy: -56.184
Base-Backbone interact. energy: 1.369
local terms energy: -67.437576
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -11.276
flat angles P-C4'-P energy: -9.106
tors. eta vs tors. theta energy: -12.812
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: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -174.252472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.252472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.901345 (E_RNA)
where:
Base-Base interactions energy: -111.542
where: short stacking energy: -45.920
Base-Backbone interact. energy: -0.402
local terms energy: -66.899449
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -11.401
tors. eta vs tors. theta energy: -12.848
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -198.631380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.149448 (E_RNA)
where:
Base-Base interactions energy: -134.289
where: short stacking energy: -53.825
Base-Backbone interact. energy: -0.362
local terms energy: -65.889791
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -7.037
tors. eta vs tors. theta energy: -15.202
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -173.978967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.978967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.028043 (E_RNA)
where:
Base-Base interactions energy: -105.298
where: short stacking energy: -46.024
Base-Backbone interact. energy: -0.431
local terms energy: -72.302910
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -16.039
flat angles P-C4'-P energy: -5.875
tors. eta vs tors. theta energy: -14.905
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -168.132302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.132302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.284348 (E_RNA)
where:
Base-Base interactions energy: -109.552
where: short stacking energy: -42.881
Base-Backbone interact. energy: -0.180
local terms energy: -60.671047
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -6.526
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -9.159
tors. eta vs tors. theta energy: -12.590
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -110.068469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.614119 (E_RNA)
where:
Base-Base interactions energy: -66.360
where: short stacking energy: -32.192
Base-Backbone interact. energy: -0.795
local terms energy: -54.459299
where:
bonds (distance) C4'-P energy: -14.704
bonds (distance) P-C4' energy: -13.037
flat angles C4'-P-C4' energy: -10.155
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -4.888
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: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -236.345334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.345334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.413917 (E_RNA)
where:
Base-Base interactions energy: -156.785
where: short stacking energy: -68.813
Base-Backbone interact. energy: -0.270
local terms energy: -81.592458
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -10.392
tors. eta vs tors. theta energy: -19.870
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -204.508327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.424026 (E_RNA)
where:
Base-Base interactions energy: -136.159
where: short stacking energy: -61.231
Base-Backbone interact. energy: -0.088
local terms energy: -70.821502
where:
bonds (distance) C4'-P energy: -13.727
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -15.616
flat angles P-C4'-P energy: -8.183
tors. eta vs tors. theta energy: -15.131
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -205.270449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.415224 (E_RNA)
where:
Base-Base interactions energy: -129.478
where: short stacking energy: -49.794
Base-Backbone interact. energy: -0.523
local terms energy: -75.414260
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -17.018
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -217.980617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.327956 (E_RNA)
where:
Base-Base interactions energy: -142.192
where: short stacking energy: -57.709
Base-Backbone interact. energy: -0.356
local terms energy: -76.308607
where:
bonds (distance) C4'-P energy: -14.495
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -14.170
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -16.554
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -173.418564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.418564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.695748 (E_RNA)
where:
Base-Base interactions energy: -109.483
where: short stacking energy: -48.825
Base-Backbone interact. energy: 0.000
local terms energy: -69.215661
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -11.646
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -12.733
Dist. restrs. and SS energy: 5.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -141.884651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.884651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.700924 (E_RNA)
where:
Base-Base interactions energy: -96.950
where: short stacking energy: -36.365
Base-Backbone interact. energy: 0.166
local terms energy: -46.917357
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -11.573
flat angles C4'-P-C4' energy: -11.503
flat angles P-C4'-P energy: -2.736
tors. eta vs tors. theta energy: -6.183
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: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -156.896239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.517878 (E_RNA)
where:
Base-Base interactions energy: -109.430
where: short stacking energy: -37.460
Base-Backbone interact. energy: -0.033
local terms energy: -50.209956
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -0.968
tors. eta vs tors. theta energy: -5.335
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -139.103143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.103143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.968216 (E_RNA)
where:
Base-Base interactions energy: -92.481
where: short stacking energy: -33.663
Base-Backbone interact. energy: -0.141
local terms energy: -51.346618
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -10.505
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -3.887
Dist. restrs. and SS energy: 4.865 (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: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -243.084888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.346287 (E_RNA)
where:
Base-Base interactions energy: -155.286
where: short stacking energy: -69.157
Base-Backbone interact. energy: -0.250
local terms energy: -87.851187
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -17.197
flat angles C4'-P-C4' energy: -19.054
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -20.236
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -201.207874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.207874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.758746 (E_RNA)
where:
Base-Base interactions energy: -125.737
where: short stacking energy: -46.893
Base-Backbone interact. energy: -0.151
local terms energy: -75.871331
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -13.573
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -12.702
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: 5
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -212.214455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.214455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.606425 (E_RNA)
where:
Base-Base interactions energy: -134.495
where: short stacking energy: -56.497
Base-Backbone interact. energy: -0.311
local terms energy: -77.799892
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -17.520
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: 7
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -203.794674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.794674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.241914 (E_RNA)
where:
Base-Base interactions energy: -131.950
where: short stacking energy: -51.958
Base-Backbone interact. energy: -0.444
local terms energy: -71.847169
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -14.196
flat angles P-C4'-P energy: -12.536
tors. eta vs tors. theta energy: -13.909
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -151.071674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.071674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.980079 (E_RNA)
where:
Base-Base interactions energy: -96.905
where: short stacking energy: -40.983
Base-Backbone interact. energy: -0.331
local terms energy: -59.548577
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -11.882
flat angles C4'-P-C4' energy: -10.506
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -9.028
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -134.707080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.707080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.187798 (E_RNA)
where:
Base-Base interactions energy: -85.840
where: short stacking energy: -40.793
Base-Backbone interact. energy: -0.538
local terms energy: -63.810466
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -11.332
tors. eta vs tors. theta energy: -4.333
Dist. restrs. and SS energy: 15.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -159.475666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.475666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.447738 (E_RNA)
where:
Base-Base interactions energy: -104.943
where: short stacking energy: -38.716
Base-Backbone interact. energy: -0.255
local terms energy: -58.505182
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -10.003
flat angles C4'-P-C4' energy: -10.703
flat angles P-C4'-P energy: -12.637
tors. eta vs tors. theta energy: -11.159
Dist. restrs. and SS energy: 3.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -137.759610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.759610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.293205 (E_RNA)
where:
Base-Base interactions energy: -95.267
where: short stacking energy: -32.945
Base-Backbone interact. energy: -0.248
local terms energy: -47.777718
where:
bonds (distance) C4'-P energy: -9.160
bonds (distance) P-C4' energy: -12.586
flat angles C4'-P-C4' energy: -12.530
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -6.094
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -215.276660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.276660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.394902 (E_RNA)
where:
Base-Base interactions energy: -135.708
where: short stacking energy: -58.499
Base-Backbone interact. energy: -0.531
local terms energy: -79.749915
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -14.557
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -212.567875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.567875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.765991 (E_RNA)
where:
Base-Base interactions energy: -138.961
where: short stacking energy: -62.925
Base-Backbone interact. energy: -0.317
local terms energy: -73.488638
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -16.457
flat angles P-C4'-P energy: -8.793
tors. eta vs tors. theta energy: -15.831
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -206.507876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.507876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.414985 (E_RNA)
where:
Base-Base interactions energy: -129.242
where: short stacking energy: -56.416
Base-Backbone interact. energy: -0.063
local terms energy: -79.110069
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -12.636
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: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -208.456685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.456685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.706989 (E_RNA)
where:
Base-Base interactions energy: -142.794
where: short stacking energy: -55.925
Base-Backbone interact. energy: -0.149
local terms energy: -65.764389
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -7.893
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -12.190
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -169.766003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.531576 (E_RNA)
where:
Base-Base interactions energy: -113.867
where: short stacking energy: -42.315
Base-Backbone interact. energy: -0.206
local terms energy: -62.800095
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -8.376
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -12.431
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -163.923562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.923562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.308137 (E_RNA)
where:
Base-Base interactions energy: -113.207
where: short stacking energy: -32.076
Base-Backbone interact. energy: -0.132
local terms energy: -52.969605
where:
bonds (distance) C4'-P energy: -6.194
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -13.867
flat angles P-C4'-P energy: -9.078
tors. eta vs tors. theta energy: -8.234
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: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -120.138585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.138585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.801210 (E_RNA)
where:
Base-Base interactions energy: -76.137
where: short stacking energy: -25.368
Base-Backbone interact. energy: -0.384
local terms energy: -47.780024
where:
bonds (distance) C4'-P energy: -13.210
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -6.817
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -2.272
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -148.965830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.967466 (E_RNA)
where:
Base-Base interactions energy: -101.214
where: short stacking energy: -47.347
Base-Backbone interact. energy: -0.158
local terms energy: -52.595057
where:
bonds (distance) C4'-P energy: -11.860
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -14.592
flat angles P-C4'-P energy: -5.448
tors. eta vs tors. theta energy: -7.795
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -223.334028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.334028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.165219 (E_RNA)
where:
Base-Base interactions energy: -148.279
where: short stacking energy: -66.788
Base-Backbone interact. energy: -0.277
local terms energy: -75.609238
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -17.140
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -16.565
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: 1
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -221.652135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.652135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.745729 (E_RNA)
where:
Base-Base interactions energy: -148.310
where: short stacking energy: -64.104
Base-Backbone interact. energy: -0.780
local terms energy: -73.492182
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -13.091
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -15.677
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -197.184146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.310107 (E_RNA)
where:
Base-Base interactions energy: -133.743
where: short stacking energy: -51.489
Base-Backbone interact. energy: 0.469
local terms energy: -64.036140
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -11.033
flat angles P-C4'-P energy: -9.844
tors. eta vs tors. theta energy: -12.751
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -196.381588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.381588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.662065 (E_RNA)
where:
Base-Base interactions energy: -128.510
where: short stacking energy: -46.938
Base-Backbone interact. energy: -0.037
local terms energy: -69.114724
where:
bonds (distance) C4'-P energy: -12.266
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: -11.111
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: 5, replica: 8
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -171.597993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.597993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.264798 (E_RNA)
where:
Base-Base interactions energy: -113.762
where: short stacking energy: -41.248
Base-Backbone interact. energy: -0.395
local terms energy: -63.132102
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -15.349
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -9.246
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -166.838311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.838311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.728097 (E_RNA)
where:
Base-Base interactions energy: -111.122
where: short stacking energy: -40.622
Base-Backbone interact. energy: -0.065
local terms energy: -58.540613
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -12.022
flat angles C4'-P-C4' energy: -8.852
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -11.019
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: 2
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -139.448322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.600419 (E_RNA)
where:
Base-Base interactions energy: -96.466
where: short stacking energy: -29.269
Base-Backbone interact. energy: -0.284
local terms energy: -43.850016
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -6.084
flat angles C4'-P-C4' energy: -13.748
flat angles P-C4'-P energy: -4.657
tors. eta vs tors. theta energy: -4.011
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -131.038101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.544324 (E_RNA)
where:
Base-Base interactions energy: -85.946
where: short stacking energy: -23.607
Base-Backbone interact. energy: 0.449
local terms energy: -49.048003
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -13.141
flat angles P-C4'-P energy: -5.081
tors. eta vs tors. theta energy: 0.230
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -220.237137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.627613 (E_RNA)
where:
Base-Base interactions energy: -146.136
where: short stacking energy: -62.465
Base-Backbone interact. energy: -0.328
local terms energy: -74.164195
where:
bonds (distance) C4'-P energy: -11.973
bonds (distance) P-C4' energy: -15.150
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -19.091
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: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -213.521127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.521127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.530093 (E_RNA)
where:
Base-Base interactions energy: -137.055
where: short stacking energy: -52.556
Base-Backbone interact. energy: -0.082
local terms energy: -76.393832
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -14.629
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -186.162637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.162637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.077426 (E_RNA)
where:
Base-Base interactions energy: -120.077
where: short stacking energy: -49.705
Base-Backbone interact. energy: -0.163
local terms energy: -69.585267
where:
bonds (distance) C4'-P energy: -19.485
bonds (distance) P-C4' energy: -14.285
flat angles C4'-P-C4' energy: -12.991
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -11.083
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -174.250407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.250407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.671384 (E_RNA)
where:
Base-Base interactions energy: -109.020
where: short stacking energy: -43.944
Base-Backbone interact. energy: -0.172
local terms energy: -68.352309
where:
bonds (distance) C4'-P energy: -13.751
bonds (distance) P-C4' energy: -21.307
flat angles C4'-P-C4' energy: -11.911
flat angles P-C4'-P energy: -10.422
tors. eta vs tors. theta energy: -10.961
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -175.519458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.252336 (E_RNA)
where:
Base-Base interactions energy: -106.463
where: short stacking energy: -41.444
Base-Backbone interact. energy: -0.046
local terms energy: -72.168917
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -18.331
flat angles C4'-P-C4' energy: -11.047
flat angles P-C4'-P energy: -14.052
tors. eta vs tors. theta energy: -12.783
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -155.769689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.769689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.994783 (E_RNA)
where:
Base-Base interactions energy: -113.190
where: short stacking energy: -41.130
Base-Backbone interact. energy: -0.278
local terms energy: -45.526459
where:
bonds (distance) C4'-P energy: -6.303
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -3.892
tors. eta vs tors. theta energy: -5.319
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -137.471903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.369558 (E_RNA)
where:
Base-Base interactions energy: -90.269
where: short stacking energy: -28.974
Base-Backbone interact. energy: -0.321
local terms energy: -52.123793
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -12.918
flat angles C4'-P-C4' energy: -17.545
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -2.204
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -118.567482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.105426 (E_RNA)
where:
Base-Base interactions energy: -83.578
where: short stacking energy: -25.201
Base-Backbone interact. energy: 0.207
local terms energy: -40.735100
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -10.065
flat angles C4'-P-C4' energy: -5.781
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: 0.452
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -233.566065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.566065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.711087 (E_RNA)
where:
Base-Base interactions energy: -149.955
where: short stacking energy: -63.103
Base-Backbone interact. energy: -0.398
local terms energy: -83.358245
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -13.513
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -220.780371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.780371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.088818 (E_RNA)
where:
Base-Base interactions energy: -150.185
where: short stacking energy: -60.016
Base-Backbone interact. energy: -0.547
local terms energy: -70.357000
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -9.290
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -16.278
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -188.841431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.841431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.607023 (E_RNA)
where:
Base-Base interactions energy: -126.031
where: short stacking energy: -43.909
Base-Backbone interact. energy: -0.192
local terms energy: -65.626380
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -14.222
flat angles C4'-P-C4' energy: -17.281
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -10.223
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -188.866903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.021039 (E_RNA)
where:
Base-Base interactions energy: -121.237
where: short stacking energy: -40.187
Base-Backbone interact. energy: -0.222
local terms energy: -67.562154
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -15.799
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -13.739
tors. eta vs tors. theta energy: -7.951
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -165.502112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.502112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.117993 (E_RNA)
where:
Base-Base interactions energy: -111.097
where: short stacking energy: -43.433
Base-Backbone interact. energy: -0.339
local terms energy: -59.682084
where:
bonds (distance) C4'-P energy: -12.657
bonds (distance) P-C4' energy: -11.511
flat angles C4'-P-C4' energy: -14.713
flat angles P-C4'-P energy: -12.114
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -167.046267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.437825 (E_RNA)
where:
Base-Base interactions energy: -111.911
where: short stacking energy: -43.669
Base-Backbone interact. energy: 1.334
local terms energy: -58.086710
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -15.997
flat angles C4'-P-C4' energy: -10.561
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -6.484
Dist. restrs. and SS energy: 1.392 (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: 2
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -126.048374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.048374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.815429 (E_RNA)
where:
Base-Base interactions energy: -82.704
where: short stacking energy: -32.077
Base-Backbone interact. energy: -0.362
local terms energy: -54.811563
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -5.359
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -3.057
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -150.232848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.232848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.850795 (E_RNA)
where:
Base-Base interactions energy: -108.570
where: short stacking energy: -39.745
Base-Backbone interact. energy: -0.241
local terms energy: -46.039729
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -12.938
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -1.608
tors. eta vs tors. theta energy: -4.952
Dist. restrs. and SS energy: 4.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -225.485996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.485996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.694616 (E_RNA)
where:
Base-Base interactions energy: -147.435
where: short stacking energy: -57.981
Base-Backbone interact. energy: 0.255
local terms energy: -78.514862
where:
bonds (distance) C4'-P energy: -12.353
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -15.854
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -17.354
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -218.973607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.973607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.422224 (E_RNA)
where:
Base-Base interactions energy: -151.637
where: short stacking energy: -62.658
Base-Backbone interact. energy: -0.515
local terms energy: -67.340590
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -10.964
flat angles C4'-P-C4' energy: -12.401
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -17.675
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -196.047758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.047758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.175178 (E_RNA)
where:
Base-Base interactions energy: -132.345
where: short stacking energy: -46.017
Base-Backbone interact. energy: -0.218
local terms energy: -66.404329
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -9.903
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -13.122
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -191.672514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.672514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.018956 (E_RNA)
where:
Base-Base interactions energy: -116.589
where: short stacking energy: -48.707
Base-Backbone interact. energy: -0.227
local terms energy: -76.203162
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -12.316
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -171.195647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.195647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.323039 (E_RNA)
where:
Base-Base interactions energy: -110.142
where: short stacking energy: -48.332
Base-Backbone interact. energy: -0.197
local terms energy: -67.052431
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -15.538
flat angles P-C4'-P energy: -10.416
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -139.006536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.006536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.996172 (E_RNA)
where:
Base-Base interactions energy: -91.075
where: short stacking energy: -29.988
Base-Backbone interact. energy: -0.045
local terms energy: -53.023490
where:
bonds (distance) C4'-P energy: -11.350
bonds (distance) P-C4' energy: -11.974
flat angles C4'-P-C4' energy: -13.096
flat angles P-C4'-P energy: -8.176
tors. eta vs tors. theta energy: -8.427
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -146.016757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.016757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.252466 (E_RNA)
where:
Base-Base interactions energy: -99.303
where: short stacking energy: -39.202
Base-Backbone interact. energy: -0.460
local terms energy: -49.489614
where:
bonds (distance) C4'-P energy: -9.864
bonds (distance) P-C4' energy: -12.662
flat angles C4'-P-C4' energy: -8.893
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -6.026
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: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -140.812813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.898843 (E_RNA)
where:
Base-Base interactions energy: -99.363
where: short stacking energy: -30.774
Base-Backbone interact. energy: -0.297
local terms energy: -46.238802
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -11.906
flat angles C4'-P-C4' energy: -11.153
flat angles P-C4'-P energy: -5.225
tors. eta vs tors. theta energy: -4.332
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -226.826295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.826295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.942613 (E_RNA)
where:
Base-Base interactions energy: -145.636
where: short stacking energy: -60.358
Base-Backbone interact. energy: -0.388
local terms energy: -80.918193
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -15.679
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -222.624097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.709427 (E_RNA)
where:
Base-Base interactions energy: -147.648
where: short stacking energy: -66.037
Base-Backbone interact. energy: -0.489
local terms energy: -74.572689
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -17.661
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -16.801
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -209.826697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.826697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.197406 (E_RNA)
where:
Base-Base interactions energy: -132.829
where: short stacking energy: -53.957
Base-Backbone interact. energy: -0.500
local terms energy: -76.867631
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -12.605
tors. eta vs tors. theta energy: -15.154
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -189.954143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.564102 (E_RNA)
where:
Base-Base interactions energy: -125.701
where: short stacking energy: -48.042
Base-Backbone interact. energy: -0.229
local terms energy: -67.993661
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -12.621
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.360 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -185.043746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.043746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.118748 (E_RNA)
where:
Base-Base interactions energy: -117.992
where: short stacking energy: -46.657
Base-Backbone interact. energy: -0.163
local terms energy: -70.963376
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -11.688
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -13.984
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -168.438891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.438891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.662238 (E_RNA)
where:
Base-Base interactions energy: -111.366
where: short stacking energy: -34.055
Base-Backbone interact. energy: -0.129
local terms energy: -60.167117
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -12.120
flat angles C4'-P-C4' energy: -13.575
flat angles P-C4'-P energy: -8.309
tors. eta vs tors. theta energy: -9.163
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -155.078497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.078497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.400441 (E_RNA)
where:
Base-Base interactions energy: -107.669
where: short stacking energy: -35.271
Base-Backbone interact. energy: -0.210
local terms energy: -52.521800
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -10.831
flat angles P-C4'-P energy: -8.090
tors. eta vs tors. theta energy: -5.840
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -131.670464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.670464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.418302 (E_RNA)
where:
Base-Base interactions energy: -93.136
where: short stacking energy: -31.086
Base-Backbone interact. energy: -0.438
local terms energy: -43.844860
where:
bonds (distance) C4'-P energy: -8.459
bonds (distance) P-C4' energy: -12.784
flat angles C4'-P-C4' energy: -11.604
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -4.947
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -219.036758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.036758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.397047 (E_RNA)
where:
Base-Base interactions energy: -141.338
where: short stacking energy: -58.042
Base-Backbone interact. energy: 2.358
local terms energy: -80.416425
where:
bonds (distance) C4'-P energy: -13.550
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -18.519
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -17.790
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: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -217.683078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.683078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.925388 (E_RNA)
where:
Base-Base interactions energy: -140.649
where: short stacking energy: -61.516
Base-Backbone interact. energy: -0.415
local terms energy: -77.126206
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -18.040
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -20.666
Dist. restrs. and SS energy: 0.242 (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: 1
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -206.599148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.599148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.838633 (E_RNA)
where:
Base-Base interactions energy: -142.791
where: short stacking energy: -64.885
Base-Backbone interact. energy: 0.485
local terms energy: -64.533467
where:
bonds (distance) C4'-P energy: -11.553
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -17.067
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -16.209
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -189.424593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.424593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.448015 (E_RNA)
where:
Base-Base interactions energy: -126.422
where: short stacking energy: -45.788
Base-Backbone interact. energy: -0.206
local terms energy: -66.239564
where:
bonds (distance) C4'-P energy: -13.173
bonds (distance) P-C4' energy: -17.165
flat angles C4'-P-C4' energy: -13.654
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -14.700
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -181.952735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.952735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.191818 (E_RNA)
where:
Base-Base interactions energy: -118.780
where: short stacking energy: -46.765
Base-Backbone interact. energy: -0.326
local terms energy: -65.086134
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -12.315
flat angles P-C4'-P energy: -8.217
tors. eta vs tors. theta energy: -10.271
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -169.171918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.171918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.438027 (E_RNA)
where:
Base-Base interactions energy: -107.137
where: short stacking energy: -38.862
Base-Backbone interact. energy: 1.379
local terms energy: -64.679485
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -11.945
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -6.096
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -162.465031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.465031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.954341 (E_RNA)
where:
Base-Base interactions energy: -100.647
where: short stacking energy: -28.517
Base-Backbone interact. energy: -0.138
local terms energy: -64.168816
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -15.351
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -7.847
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -158.104159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.104159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.200425 (E_RNA)
where:
Base-Base interactions energy: -102.977
where: short stacking energy: -32.989
Base-Backbone interact. energy: -0.126
local terms energy: -56.096908
where:
bonds (distance) C4'-P energy: -12.249
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -12.770
flat angles P-C4'-P energy: -8.003
tors. eta vs tors. theta energy: -7.817
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: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -229.124414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.124414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.360637 (E_RNA)
where:
Base-Base interactions energy: -153.442
where: short stacking energy: -70.510
Base-Backbone interact. energy: -0.347
local terms energy: -76.609055
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -19.950
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -8.919
tors. eta vs tors. theta energy: -17.168
Dist. restrs. and SS energy: 1.236 (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: 5
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -204.868529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.868529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.784077 (E_RNA)
where:
Base-Base interactions energy: -131.651
where: short stacking energy: -53.768
Base-Backbone interact. energy: -0.923
local terms energy: -73.210281
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -11.385
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: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -202.339245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.339245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.329718 (E_RNA)
where:
Base-Base interactions energy: -136.241
where: short stacking energy: -52.013
Base-Backbone interact. energy: -0.043
local terms energy: -70.201165
where:
bonds (distance) C4'-P energy: -15.236
bonds (distance) P-C4' energy: -15.036
flat angles C4'-P-C4' energy: -13.340
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -15.376
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -190.176373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.878634 (E_RNA)
where:
Base-Base interactions energy: -121.592
where: short stacking energy: -50.096
Base-Backbone interact. energy: -0.276
local terms energy: -69.381094
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -9.974
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -10.372
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -177.119056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.980330 (E_RNA)
where:
Base-Base interactions energy: -114.956
where: short stacking energy: -50.067
Base-Backbone interact. energy: -0.045
local terms energy: -64.979653
where:
bonds (distance) C4'-P energy: -10.742
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -13.332
flat angles P-C4'-P energy: -6.241
tors. eta vs tors. theta energy: -15.645
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -181.458743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.458743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.683071 (E_RNA)
where:
Base-Base interactions energy: -127.344
where: short stacking energy: -48.842
Base-Backbone interact. energy: -0.331
local terms energy: -56.779607
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -8.831
flat angles C4'-P-C4' energy: -12.728
flat angles P-C4'-P energy: -10.205
tors. eta vs tors. theta energy: -9.099
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -164.798216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.798216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.041036 (E_RNA)
where:
Base-Base interactions energy: -107.014
where: short stacking energy: -40.222
Base-Backbone interact. energy: -0.073
local terms energy: -61.204270
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -11.065
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -143.229414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.229414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.702878 (E_RNA)
where:
Base-Base interactions energy: -100.151
where: short stacking energy: -34.190
Base-Backbone interact. energy: -0.077
local terms energy: -45.487446
where:
bonds (distance) C4'-P energy: -10.832
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -5.687
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -4.973
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -229.692494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.857613 (E_RNA)
where:
Base-Base interactions energy: -151.006
where: short stacking energy: -66.465
Base-Backbone interact. energy: -0.642
local terms energy: -78.208819
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -18.598
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -16.752
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -216.246923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.689335 (E_RNA)
where:
Base-Base interactions energy: -149.322
where: short stacking energy: -65.563
Base-Backbone interact. energy: -0.107
local terms energy: -70.844464
where:
bonds (distance) C4'-P energy: -14.775
bonds (distance) P-C4' energy: -14.165
flat angles C4'-P-C4' energy: -15.134
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -198.251779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.251779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.151045 (E_RNA)
where:
Base-Base interactions energy: -129.940
where: short stacking energy: -57.782
Base-Backbone interact. energy: -0.155
local terms energy: -71.056063
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -12.682
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -14.390
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -176.197353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.971073 (E_RNA)
where:
Base-Base interactions energy: -116.389
where: short stacking energy: -47.167
Base-Backbone interact. energy: -0.476
local terms energy: -65.173427
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -9.402
flat angles P-C4'-P energy: -13.505
tors. eta vs tors. theta energy: -10.811
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -177.947469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.947469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.381778 (E_RNA)
where:
Base-Base interactions energy: -115.338
where: short stacking energy: -47.636
Base-Backbone interact. energy: -0.714
local terms energy: -64.329405
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -7.807
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: 6, replica: 8
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -170.571155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.571155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.957543 (E_RNA)
where:
Base-Base interactions energy: -109.641
where: short stacking energy: -40.718
Base-Backbone interact. energy: 0.668
local terms energy: -64.479444
where:
bonds (distance) C4'-P energy: -14.282
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -10.922
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -160.952186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.952186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.587175 (E_RNA)
where:
Base-Base interactions energy: -96.484
where: short stacking energy: -37.119
Base-Backbone interact. energy: -0.149
local terms energy: -69.953800
where:
bonds (distance) C4'-P energy: -15.168
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -10.739
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: 8, replica: 6
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -160.583727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.595944 (E_RNA)
where:
Base-Base interactions energy: -108.874
where: short stacking energy: -42.772
Base-Backbone interact. energy: -0.056
local terms energy: -57.483292
where:
bonds (distance) C4'-P energy: -12.174
bonds (distance) P-C4' energy: -13.952
flat angles C4'-P-C4' energy: -11.862
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -9.555
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -237.494356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.494356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.672534 (E_RNA)
where:
Base-Base interactions energy: -155.673
where: short stacking energy: -66.892
Base-Backbone interact. energy: 0.079
local terms energy: -82.079195
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -18.914
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -219.054930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.054930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.617729 (E_RNA)
where:
Base-Base interactions energy: -140.532
where: short stacking energy: -53.993
Base-Backbone interact. energy: 0.134
local terms energy: -82.219006
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -21.208
flat angles C4'-P-C4' energy: -17.492
flat angles P-C4'-P energy: -11.364
tors. eta vs tors. theta energy: -17.952
Dist. restrs. and SS energy: 3.563 (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: 5
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -199.399017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.399017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.907288 (E_RNA)
where:
Base-Base interactions energy: -129.279
where: short stacking energy: -57.203
Base-Backbone interact. energy: 3.570
local terms energy: -74.197958
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: -11.247
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -163.146333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.146333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.127872 (E_RNA)
where:
Base-Base interactions energy: -104.060
where: short stacking energy: -40.472
Base-Backbone interact. energy: 1.125
local terms energy: -66.104351
where:
bonds (distance) C4'-P energy: -12.680
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -12.196
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -10.418
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -186.047168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.047168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.314197 (E_RNA)
where:
Base-Base interactions energy: -123.354
where: short stacking energy: -47.667
Base-Backbone interact. energy: -0.413
local terms energy: -63.547394
where:
bonds (distance) C4'-P energy: -9.401
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -18.943
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -10.840
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -183.396164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.396164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.771313 (E_RNA)
where:
Base-Base interactions energy: -123.838
where: short stacking energy: -44.408
Base-Backbone interact. energy: -0.206
local terms energy: -59.935897
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -12.524
flat angles C4'-P-C4' energy: -16.172
flat angles P-C4'-P energy: -6.564
tors. eta vs tors. theta energy: -8.396
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -162.959954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.017170 (E_RNA)
where:
Base-Base interactions energy: -113.687
where: short stacking energy: -50.014
Base-Backbone interact. energy: 0.950
local terms energy: -58.280788
where:
bonds (distance) C4'-P energy: -8.812
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -7.339
Dist. restrs. and SS energy: 8.057 (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: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -150.365444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.472965 (E_RNA)
where:
Base-Base interactions energy: -104.531
where: short stacking energy: -34.410
Base-Backbone interact. energy: -0.018
local terms energy: -49.299756
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -8.624
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -7.725
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -237.332089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.332089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.364098 (E_RNA)
where:
Base-Base interactions energy: -162.092
where: short stacking energy: -75.211
Base-Backbone interact. energy: -0.611
local terms energy: -74.729407
where:
bonds (distance) C4'-P energy: -13.276
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -18.102
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -216.121819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.691453 (E_RNA)
where:
Base-Base interactions energy: -140.932
where: short stacking energy: -54.703
Base-Backbone interact. energy: -0.193
local terms energy: -78.565896
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -21.190
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -199.556387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.556387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.688558 (E_RNA)
where:
Base-Base interactions energy: -136.071
where: short stacking energy: -59.560
Base-Backbone interact. energy: -0.691
local terms energy: -64.927134
where:
bonds (distance) C4'-P energy: -12.011
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -11.091
flat angles P-C4'-P energy: -5.722
tors. eta vs tors. theta energy: -15.230
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: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -186.867351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.033675 (E_RNA)
where:
Base-Base interactions energy: -129.667
where: short stacking energy: -50.034
Base-Backbone interact. energy: -0.960
local terms energy: -57.392054
where:
bonds (distance) C4'-P energy: -13.973
bonds (distance) P-C4' energy: -8.680
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -4.904
tors. eta vs tors. theta energy: -12.205
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -182.379334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.379334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.915326 (E_RNA)
where:
Base-Base interactions energy: -119.344
where: short stacking energy: -51.015
Base-Backbone interact. energy: -0.083
local terms energy: -63.488265
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -12.713
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -6.391
tors. eta vs tors. theta energy: -13.345
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -199.904515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.376891 (E_RNA)
where:
Base-Base interactions energy: -130.989
where: short stacking energy: -48.713
Base-Backbone interact. energy: -0.002
local terms energy: -69.385986
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -12.097
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -173.838556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.838556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.924241 (E_RNA)
where:
Base-Base interactions energy: -107.802
where: short stacking energy: -43.558
Base-Backbone interact. energy: -0.220
local terms energy: -71.353849
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -13.964
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -16.083
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -152.363849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.742953 (E_RNA)
where:
Base-Base interactions energy: -100.365
where: short stacking energy: -37.184
Base-Backbone interact. energy: -0.038
local terms energy: -55.950606
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -13.905
flat angles C4'-P-C4' energy: -7.887
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -9.211
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -227.443439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.443439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.634638 (E_RNA)
where:
Base-Base interactions energy: -150.536
where: short stacking energy: -63.606
Base-Backbone interact. energy: -1.132
local terms energy: -75.966157
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -15.778
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -210.950358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.950358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.187258 (E_RNA)
where:
Base-Base interactions energy: -140.566
where: short stacking energy: -50.069
Base-Backbone interact. energy: -0.072
local terms energy: -74.549552
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: -13.049
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -206.788525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.788525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.819967 (E_RNA)
where:
Base-Base interactions energy: -143.257
where: short stacking energy: -57.823
Base-Backbone interact. energy: -0.563
local terms energy: -63.000509
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -13.712
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -12.631
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -188.952734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.952734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.800244 (E_RNA)
where:
Base-Base interactions energy: -124.188
where: short stacking energy: -57.913
Base-Backbone interact. energy: -0.044
local terms energy: -66.568519
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -11.381
flat angles C4'-P-C4' energy: -14.128
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -15.073
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: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -188.390472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.390472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.749983 (E_RNA)
where:
Base-Base interactions energy: -120.035
where: short stacking energy: -49.119
Base-Backbone interact. energy: -0.262
local terms energy: -68.501374
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -16.117
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -10.567
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -162.685385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.685385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.847183 (E_RNA)
where:
Base-Base interactions energy: -114.559
where: short stacking energy: -46.629
Base-Backbone interact. energy: 0.154
local terms energy: -49.442586
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -11.611
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -8.148
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -144.449164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.449164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.659233 (E_RNA)
where:
Base-Base interactions energy: -88.396
where: short stacking energy: -33.472
Base-Backbone interact. energy: -0.143
local terms energy: -62.538078
where:
bonds (distance) C4'-P energy: -18.206
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -6.435
tors. eta vs tors. theta energy: -6.800
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -137.423530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.423530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.207798 (E_RNA)
where:
Base-Base interactions energy: -91.242
where: short stacking energy: -36.712
Base-Backbone interact. energy: -0.388
local terms energy: -57.289677
where:
bonds (distance) C4'-P energy: -14.406
bonds (distance) P-C4' energy: -9.874
flat angles C4'-P-C4' energy: -14.260
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -9.661
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -238.357727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.451941 (E_RNA)
where:
Base-Base interactions energy: -157.058
where: short stacking energy: -69.980
Base-Backbone interact. energy: -0.250
local terms energy: -82.892635
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -17.740
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -200.038135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.038135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.191275 (E_RNA)
where:
Base-Base interactions energy: -131.601
where: short stacking energy: -49.309
Base-Backbone interact. energy: -0.474
local terms energy: -68.155738
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -16.484
flat angles P-C4'-P energy: -10.226
tors. eta vs tors. theta energy: -11.248
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -195.608061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.608061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.628550 (E_RNA)
where:
Base-Base interactions energy: -129.317
where: short stacking energy: -50.351
Base-Backbone interact. energy: -0.158
local terms energy: -71.153469
where:
bonds (distance) C4'-P energy: -11.473
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -6.537
tors. eta vs tors. theta energy: -15.750
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: 4, replica: 8
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -198.698211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.698211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.061301 (E_RNA)
where:
Base-Base interactions energy: -127.726
where: short stacking energy: -45.618
Base-Backbone interact. energy: -0.231
local terms energy: -71.104624
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -6.953
tors. eta vs tors. theta energy: -13.760
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -175.710988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.710988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.813932 (E_RNA)
where:
Base-Base interactions energy: -116.624
where: short stacking energy: -46.074
Base-Backbone interact. energy: -0.459
local terms energy: -63.731180
where:
bonds (distance) C4'-P energy: -9.877
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -13.349
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -11.707
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: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -159.685933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.685933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.266750 (E_RNA)
where:
Base-Base interactions energy: -100.802
where: short stacking energy: -26.745
Base-Backbone interact. energy: -0.276
local terms energy: -65.188194
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -11.532
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -10.988
Dist. restrs. and SS energy: 6.581 (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: 3
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -168.329273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.329273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.433486 (E_RNA)
where:
Base-Base interactions energy: -118.084
where: short stacking energy: -51.279
Base-Backbone interact. energy: 0.015
local terms energy: -51.364391
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -10.169
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: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -154.124202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.124202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.648264 (E_RNA)
where:
Base-Base interactions energy: -103.230
where: short stacking energy: -43.983
Base-Backbone interact. energy: 0.516
local terms energy: -54.934958
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -11.707
flat angles C4'-P-C4' energy: -12.287
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -10.280
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -232.204247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.204247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.806631 (E_RNA)
where:
Base-Base interactions energy: -149.244
where: short stacking energy: -66.096
Base-Backbone interact. energy: -0.338
local terms energy: -83.224685
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -14.597
tors. eta vs tors. theta energy: -17.283
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: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -209.123442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.674034 (E_RNA)
where:
Base-Base interactions energy: -138.915
where: short stacking energy: -57.852
Base-Backbone interact. energy: 1.247
local terms energy: -72.005795
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -13.975
flat angles P-C4'-P energy: -8.041
tors. eta vs tors. theta energy: -16.325
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -201.903952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.903952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.769705 (E_RNA)
where:
Base-Base interactions energy: -131.941
where: short stacking energy: -52.319
Base-Backbone interact. energy: -0.160
local terms energy: -73.668843
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -15.505
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -18.228
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -189.442416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.442416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.867430 (E_RNA)
where:
Base-Base interactions energy: -131.693
where: short stacking energy: -46.341
Base-Backbone interact. energy: -0.150
local terms energy: -58.195745
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -15.130
flat angles P-C4'-P energy: -6.853
tors. eta vs tors. theta energy: -5.083
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -171.742980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.742980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.143775 (E_RNA)
where:
Base-Base interactions energy: -108.579
where: short stacking energy: -49.577
Base-Backbone interact. energy: 0.752
local terms energy: -72.316108
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -12.569
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -161.645300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.645300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.944054 (E_RNA)
where:
Base-Base interactions energy: -107.023
where: short stacking energy: -36.589
Base-Backbone interact. energy: -0.036
local terms energy: -58.115588
where:
bonds (distance) C4'-P energy: -13.136
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -7.780
tors. eta vs tors. theta energy: -7.933
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -163.501079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.501079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.283841 (E_RNA)
where:
Base-Base interactions energy: -107.732
where: short stacking energy: -48.530
Base-Backbone interact. energy: 0.630
local terms energy: -61.181874
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -11.068
flat angles C4'-P-C4' energy: -6.854
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -14.088
Dist. restrs. and SS energy: 4.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -161.938490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.938490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.516488 (E_RNA)
where:
Base-Base interactions energy: -107.617
where: short stacking energy: -34.959
Base-Backbone interact. energy: 0.359
local terms energy: -55.259268
where:
bonds (distance) C4'-P energy: -11.280
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -8.788
flat angles P-C4'-P energy: -4.887
tors. eta vs tors. theta energy: -9.434
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: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -239.791912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.791912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.214501 (E_RNA)
where:
Base-Base interactions energy: -157.055
where: short stacking energy: -70.270
Base-Backbone interact. energy: 0.434
local terms energy: -83.593180
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -19.867
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -18.864
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -223.822451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.173869 (E_RNA)
where:
Base-Base interactions energy: -148.816
where: short stacking energy: -59.624
Base-Backbone interact. energy: -0.203
local terms energy: -75.488998
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -8.298
tors. eta vs tors. theta energy: -16.121
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -196.030479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.030479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.405041 (E_RNA)
where:
Base-Base interactions energy: -132.595
where: short stacking energy: -53.919
Base-Backbone interact. energy: -0.060
local terms energy: -68.749700
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -10.619
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -180.098041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.098041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.938582 (E_RNA)
where:
Base-Base interactions energy: -125.208
where: short stacking energy: -49.050
Base-Backbone interact. energy: -0.053
local terms energy: -56.677936
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -2.292
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: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -158.211743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.368188 (E_RNA)
where:
Base-Base interactions energy: -116.877
where: short stacking energy: -40.413
Base-Backbone interact. energy: -0.491
local terms energy: -50.000617
where:
bonds (distance) C4'-P energy: -12.971
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -5.302
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -8.309
Dist. restrs. and SS energy: 9.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -169.589274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.589274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.193412 (E_RNA)
where:
Base-Base interactions energy: -105.580
where: short stacking energy: -49.625
Base-Backbone interact. energy: 0.027
local terms energy: -67.640458
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -142.681865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.681865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.345626 (E_RNA)
where:
Base-Base interactions energy: -96.431
where: short stacking energy: -30.691
Base-Backbone interact. energy: -0.151
local terms energy: -51.763592
where:
bonds (distance) C4'-P energy: -13.311
bonds (distance) P-C4' energy: -11.215
flat angles C4'-P-C4' energy: -8.399
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -7.859
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -157.457444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.457444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.660396 (E_RNA)
where:
Base-Base interactions energy: -110.619
where: short stacking energy: -47.778
Base-Backbone interact. energy: -0.075
local terms energy: -50.966454
where:
bonds (distance) C4'-P energy: -14.381
bonds (distance) P-C4' energy: -11.221
flat angles C4'-P-C4' energy: -9.349
flat angles P-C4'-P energy: -3.436
tors. eta vs tors. theta energy: -12.581
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -222.635594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.635594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.747859 (E_RNA)
where:
Base-Base interactions energy: -145.472
where: short stacking energy: -54.446
Base-Backbone interact. energy: 0.265
local terms energy: -77.711812
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -11.938
tors. eta vs tors. theta energy: -13.739
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -228.341154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.341154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.091611 (E_RNA)
where:
Base-Base interactions energy: -143.749
where: short stacking energy: -63.969
Base-Backbone interact. energy: -0.456
local terms energy: -84.886145
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -18.162
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: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -203.238005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.740287 (E_RNA)
where:
Base-Base interactions energy: -135.017
where: short stacking energy: -51.492
Base-Backbone interact. energy: -0.165
local terms energy: -72.558402
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -18.147
Dist. restrs. and SS energy: 4.502 (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: 8
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -195.629910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.693537 (E_RNA)
where:
Base-Base interactions energy: -126.599
where: short stacking energy: -48.569
Base-Backbone interact. energy: -0.036
local terms energy: -70.584692
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -7.779
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -177.712760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.712760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.760886 (E_RNA)
where:
Base-Base interactions energy: -116.477
where: short stacking energy: -45.584
Base-Backbone interact. energy: -0.121
local terms energy: -66.162732
where:
bonds (distance) C4'-P energy: -13.690
bonds (distance) P-C4' energy: -11.092
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -8.273
tors. eta vs tors. theta energy: -15.179
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -137.878567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.878567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.698206 (E_RNA)
where:
Base-Base interactions energy: -86.015
where: short stacking energy: -32.100
Base-Backbone interact. energy: -1.251
local terms energy: -54.431794
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -2.362
tors. eta vs tors. theta energy: -9.787
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -154.446794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.411888 (E_RNA)
where:
Base-Base interactions energy: -96.431
where: short stacking energy: -32.774
Base-Backbone interact. energy: -0.021
local terms energy: -59.960321
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -11.254
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -4.824
tors. eta vs tors. theta energy: -16.031
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: 8, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -133.187053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.786423 (E_RNA)
where:
Base-Base interactions energy: -90.443
where: short stacking energy: -34.968
Base-Backbone interact. energy: -0.011
local terms energy: -48.470145
where:
bonds (distance) C4'-P energy: -11.218
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -11.708
flat angles P-C4'-P energy: -8.897
tors. eta vs tors. theta energy: -2.130
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -217.873342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.873342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.533143 (E_RNA)
where:
Base-Base interactions energy: -142.945
where: short stacking energy: -57.543
Base-Backbone interact. energy: -0.450
local terms energy: -76.188521
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -11.916
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -229.462846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.462846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.952545 (E_RNA)
where:
Base-Base interactions energy: -143.092
where: short stacking energy: -61.954
Base-Backbone interact. energy: -0.272
local terms energy: -86.870814
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -18.674
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -206.432596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.432596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.095618 (E_RNA)
where:
Base-Base interactions energy: -142.103
where: short stacking energy: -60.621
Base-Backbone interact. energy: -0.124
local terms energy: -68.868234
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -15.431
flat angles C4'-P-C4' energy: -11.054
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -17.395
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -169.800788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.800788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.524832 (E_RNA)
where:
Base-Base interactions energy: -106.177
where: short stacking energy: -41.276
Base-Backbone interact. energy: -0.051
local terms energy: -68.296361
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -19.164
flat angles P-C4'-P energy: -8.719
tors. eta vs tors. theta energy: -10.695
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: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -186.666654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.666654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.821857 (E_RNA)
where:
Base-Base interactions energy: -125.249
where: short stacking energy: -47.843
Base-Backbone interact. energy: -0.123
local terms energy: -64.449927
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -10.941
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -9.854
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -135.420149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.420149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.516716 (E_RNA)
where:
Base-Base interactions energy: -92.980
where: short stacking energy: -40.345
Base-Backbone interact. energy: -0.136
local terms energy: -49.400573
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -9.654
flat angles P-C4'-P energy: -1.912
tors. eta vs tors. theta energy: -5.727
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -130.929786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.922292 (E_RNA)
where:
Base-Base interactions energy: -75.232
where: short stacking energy: -39.670
Base-Backbone interact. energy: -0.418
local terms energy: -61.272240
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -12.906
flat angles C4'-P-C4' energy: -13.108
flat angles P-C4'-P energy: -9.476
tors. eta vs tors. theta energy: -9.249
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -165.162594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.162594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.862894 (E_RNA)
where:
Base-Base interactions energy: -109.684
where: short stacking energy: -42.344
Base-Backbone interact. energy: -0.446
local terms energy: -58.732700
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -11.029
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -6.485
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -237.366189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.402693 (E_RNA)
where:
Base-Base interactions energy: -163.227
where: short stacking energy: -75.533
Base-Backbone interact. energy: 0.903
local terms energy: -76.521149
where:
bonds (distance) C4'-P energy: -12.508
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -16.070
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -21.082
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -214.744016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.744016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.868767 (E_RNA)
where:
Base-Base interactions energy: -146.093
where: short stacking energy: -62.376
Base-Backbone interact. energy: -0.535
local terms energy: -69.240996
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -14.121
flat angles C4'-P-C4' energy: -17.774
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -12.801
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: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -177.675487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.675487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.304855 (E_RNA)
where:
Base-Base interactions energy: -117.024
where: short stacking energy: -44.530
Base-Backbone interact. energy: -0.100
local terms energy: -66.180871
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -13.762
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -184.783714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.783714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.259257 (E_RNA)
where:
Base-Base interactions energy: -122.959
where: short stacking energy: -49.649
Base-Backbone interact. energy: 0.410
local terms energy: -67.252284
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -5.345
tors. eta vs tors. theta energy: -13.721
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -178.503541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.503541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.601161 (E_RNA)
where:
Base-Base interactions energy: -125.972
where: short stacking energy: -48.039
Base-Backbone interact. energy: -0.542
local terms energy: -57.087140
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -12.616
flat angles C4'-P-C4' energy: -10.572
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -12.254
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -158.405236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.405236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.246964 (E_RNA)
where:
Base-Base interactions energy: -109.645
where: short stacking energy: -46.528
Base-Backbone interact. energy: -0.542
local terms energy: -50.263922
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -10.844
flat angles C4'-P-C4' energy: -6.314
flat angles P-C4'-P energy: -10.235
tors. eta vs tors. theta energy: -11.508
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -165.163671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.163671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.466257 (E_RNA)
where:
Base-Base interactions energy: -102.837
where: short stacking energy: -36.883
Base-Backbone interact. energy: -0.196
local terms energy: -65.491897
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -3.817
tors. eta vs tors. theta energy: -9.747
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -101.435995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.310489 (E_RNA)
where:
Base-Base interactions energy: -67.671
where: short stacking energy: -26.433
Base-Backbone interact. energy: 1.003
local terms energy: -44.643189
where:
bonds (distance) C4'-P energy: -9.483
bonds (distance) P-C4' energy: -14.553
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -1.203
Dist. restrs. and SS energy: 9.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -243.516035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.516035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.783393 (E_RNA)
where:
Base-Base interactions energy: -161.425
where: short stacking energy: -73.465
Base-Backbone interact. energy: -0.441
local terms energy: -82.235314
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -18.447
flat angles C4'-P-C4' energy: -13.474
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -19.509
Dist. restrs. and SS energy: 0.267 (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: 43
Temperature: 0.964286
Total energy: -222.567810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.004185 (E_RNA)
where:
Base-Base interactions energy: -141.149
where: short stacking energy: -56.922
Base-Backbone interact. energy: -0.357
local terms energy: -81.497527
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -14.410
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -187.868751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.868751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.150888 (E_RNA)
where:
Base-Base interactions energy: -127.895
where: short stacking energy: -44.961
Base-Backbone interact. energy: 0.471
local terms energy: -65.727241
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -11.545
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -10.354
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -207.680626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.192522 (E_RNA)
where:
Base-Base interactions energy: -135.297
where: short stacking energy: -66.895
Base-Backbone interact. energy: -0.530
local terms energy: -76.365152
where:
bonds (distance) C4'-P energy: -15.487
bonds (distance) P-C4' energy: -16.107
flat angles C4'-P-C4' energy: -11.894
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -20.219
Dist. restrs. and SS energy: 4.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -187.934015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.934015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.349849 (E_RNA)
where:
Base-Base interactions energy: -123.257
where: short stacking energy: -42.559
Base-Backbone interact. energy: 0.405
local terms energy: -71.633463
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -15.355
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -164.094623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.094623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.028800 (E_RNA)
where:
Base-Base interactions energy: -120.537
where: short stacking energy: -46.409
Base-Backbone interact. energy: -0.076
local terms energy: -48.415849
where:
bonds (distance) C4'-P energy: -11.530
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -11.948
flat angles P-C4'-P energy: -2.983
tors. eta vs tors. theta energy: -4.174
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -168.302484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.935942 (E_RNA)
where:
Base-Base interactions energy: -116.507
where: short stacking energy: -43.164
Base-Backbone interact. energy: -0.035
local terms energy: -54.547529
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -13.217
flat angles C4'-P-C4' energy: -10.957
flat angles P-C4'-P energy: -4.947
tors. eta vs tors. theta energy: -11.527
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -101.483804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.483804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.603336 (E_RNA)
where:
Base-Base interactions energy: -47.121
where: short stacking energy: -17.230
Base-Backbone interact. energy: -0.574
local terms energy: -61.907790
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -14.267
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -3.208
Dist. restrs. and SS energy: 8.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -240.546412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.546412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.554028 (E_RNA)
where:
Base-Base interactions energy: -154.916
where: short stacking energy: -67.549
Base-Backbone interact. energy: -0.419
local terms energy: -85.219185
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -21.036
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -210.871567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.871567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.287716 (E_RNA)
where:
Base-Base interactions energy: -135.186
where: short stacking energy: -55.780
Base-Backbone interact. energy: 1.388
local terms energy: -77.489644
where:
bonds (distance) C4'-P energy: -17.320
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -10.559
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -194.486935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.486935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.168677 (E_RNA)
where:
Base-Base interactions energy: -136.681
where: short stacking energy: -51.348
Base-Backbone interact. energy: -0.430
local terms energy: -60.057856
where:
bonds (distance) C4'-P energy: -8.361
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -14.133
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: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -181.696971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.696971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.172491 (E_RNA)
where:
Base-Base interactions energy: -120.099
where: short stacking energy: -44.516
Base-Backbone interact. energy: -0.183
local terms energy: -64.890834
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -11.532
flat angles C4'-P-C4' energy: -14.231
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: -17.771
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -169.621284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.621284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.573957 (E_RNA)
where:
Base-Base interactions energy: -122.056
where: short stacking energy: -43.414
Base-Backbone interact. energy: -0.027
local terms energy: -56.995855
where:
bonds (distance) C4'-P energy: -12.238
bonds (distance) P-C4' energy: -14.178
flat angles C4'-P-C4' energy: -8.839
flat angles P-C4'-P energy: -7.932
tors. eta vs tors. theta energy: -13.810
Dist. restrs. and SS energy: 5.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -150.087443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.946848 (E_RNA)
where:
Base-Base interactions energy: -109.161
where: short stacking energy: -38.137
Base-Backbone interact. energy: -0.197
local terms energy: -45.589128
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -10.614
flat angles C4'-P-C4' energy: -5.889
flat angles P-C4'-P energy: -8.804
tors. eta vs tors. theta energy: -6.476
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -160.483938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.483938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.336276 (E_RNA)
where:
Base-Base interactions energy: -107.150
where: short stacking energy: -43.912
Base-Backbone interact. energy: -0.123
local terms energy: -58.062833
where:
bonds (distance) C4'-P energy: -9.834
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -16.422
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -6.429
Dist. restrs. and SS energy: 4.852 (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: 44
Temperature: 1.350000
Total energy: -58.963863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.963863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -68.019859 (E_RNA)
where:
Base-Base interactions energy: -32.980
where: short stacking energy: -10.264
Base-Backbone interact. energy: -0.386
local terms energy: -34.653694
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -11.939
flat angles C4'-P-C4' energy: -10.181
flat angles P-C4'-P energy: -5.932
tors. eta vs tors. theta energy: 6.438
Dist. restrs. and SS energy: 9.056 (S_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: 45
Temperature: 0.900000
Total energy: -235.102911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.102911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.593303 (E_RNA)
where:
Base-Base interactions energy: -161.275
where: short stacking energy: -71.048
Base-Backbone interact. energy: -0.395
local terms energy: -74.309238
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -14.355
flat angles C4'-P-C4' energy: -14.895
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -17.015
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -212.272330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.272330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.792610 (E_RNA)
where:
Base-Base interactions energy: -142.155
where: short stacking energy: -64.759
Base-Backbone interact. energy: -0.284
local terms energy: -72.353276
where:
bonds (distance) C4'-P energy: -11.823
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -17.792
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -13.509
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: 3, replica: 3
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -199.403301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.403301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.542591 (E_RNA)
where:
Base-Base interactions energy: -130.186
where: short stacking energy: -55.139
Base-Backbone interact. energy: -0.495
local terms energy: -70.861300
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -10.144
flat angles C4'-P-C4' energy: -18.360
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -17.986
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: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -178.493481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.493481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.184077 (E_RNA)
where:
Base-Base interactions energy: -112.893
where: short stacking energy: -37.095
Base-Backbone interact. energy: -0.100
local terms energy: -69.847144
where:
bonds (distance) C4'-P energy: -17.776
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -12.271
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -10.627
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -180.479194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.479194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.197972 (E_RNA)
where:
Base-Base interactions energy: -122.133
where: short stacking energy: -51.328
Base-Backbone interact. energy: -0.238
local terms energy: -61.827346
where:
bonds (distance) C4'-P energy: -11.484
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -14.333
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -12.475
Dist. restrs. and SS energy: 3.719 (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: 8
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -181.327816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.722057 (E_RNA)
where:
Base-Base interactions energy: -121.916
where: short stacking energy: -49.525
Base-Backbone interact. energy: -0.221
local terms energy: -60.618699
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -7.489
flat angles C4'-P-C4' energy: -14.355
flat angles P-C4'-P energy: -6.416
tors. eta vs tors. theta energy: -14.685
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -152.856976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.493533 (E_RNA)
where:
Base-Base interactions energy: -95.833
where: short stacking energy: -34.837
Base-Backbone interact. energy: -0.301
local terms energy: -63.359497
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -14.213
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -7.273
tors. eta vs tors. theta energy: -10.183
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: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -48.634051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -48.634051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -63.541272 (E_RNA)
where:
Base-Base interactions energy: -42.725
where: short stacking energy: -3.475
Base-Backbone interact. energy: -0.636
local terms energy: -22.032425
where:
bonds (distance) C4'-P energy: -11.047
bonds (distance) P-C4' energy: -15.190
flat angles C4'-P-C4' energy: -1.945
flat angles P-C4'-P energy: -2.388
tors. eta vs tors. theta energy: 8.537
Dist. restrs. and SS energy: 14.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -226.246549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.246549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.802469 (E_RNA)
where:
Base-Base interactions energy: -145.860
where: short stacking energy: -64.730
Base-Backbone interact. energy: 0.413
local terms energy: -82.919419
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -14.406
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -222.035464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.035464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.204096 (E_RNA)
where:
Base-Base interactions energy: -147.332
where: short stacking energy: -60.713
Base-Backbone interact. energy: -0.417
local terms energy: -76.797176
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -14.172
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -210.225856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.225856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.382416 (E_RNA)
where:
Base-Base interactions energy: -141.091
where: short stacking energy: -58.324
Base-Backbone interact. energy: -0.030
local terms energy: -71.873960
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -11.029
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -18.064
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -197.241838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.596267 (E_RNA)
where:
Base-Base interactions energy: -126.724
where: short stacking energy: -54.802
Base-Backbone interact. energy: 0.651
local terms energy: -73.523530
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -16.426
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -15.397
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: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -175.080966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.407889 (E_RNA)
where:
Base-Base interactions energy: -118.134
where: short stacking energy: -45.718
Base-Backbone interact. energy: -0.321
local terms energy: -60.952681
where:
bonds (distance) C4'-P energy: -11.966
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -13.120
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -13.494
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -192.206655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.206655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.562561 (E_RNA)
where:
Base-Base interactions energy: -127.978
where: short stacking energy: -52.145
Base-Backbone interact. energy: -0.228
local terms energy: -65.356204
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -7.985
tors. eta vs tors. theta energy: -8.732
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: 6
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -174.270579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.683335 (E_RNA)
where:
Base-Base interactions energy: -114.818
where: short stacking energy: -43.838
Base-Backbone interact. energy: -0.183
local terms energy: -61.681617
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -10.352
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -12.445
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -112.401078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.408269 (E_RNA)
where:
Base-Base interactions energy: -78.723
where: short stacking energy: -28.128
Base-Backbone interact. energy: -0.652
local terms energy: -40.419401
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -8.546
flat angles P-C4'-P energy: -3.524
tors. eta vs tors. theta energy: 0.003
Dist. restrs. and SS energy: 7.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -234.596708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.596708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.578451 (E_RNA)
where:
Base-Base interactions energy: -162.006
where: short stacking energy: -73.783
Base-Backbone interact. energy: -0.621
local terms energy: -72.951157
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -18.117
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -16.818
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: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -216.066613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.828835 (E_RNA)
where:
Base-Base interactions energy: -150.776
where: short stacking energy: -62.297
Base-Backbone interact. energy: -0.471
local terms energy: -65.582454
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -11.206
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -16.285
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: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -207.127907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.127907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.920220 (E_RNA)
where:
Base-Base interactions energy: -141.939
where: short stacking energy: -63.665
Base-Backbone interact. energy: -0.074
local terms energy: -68.837414
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -13.025
flat angles C4'-P-C4' energy: -11.728
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -17.455
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -170.930182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.930182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.720627 (E_RNA)
where:
Base-Base interactions energy: -106.371
where: short stacking energy: -35.172
Base-Backbone interact. energy: -0.881
local terms energy: -68.468389
where:
bonds (distance) C4'-P energy: -17.842
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -7.517
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -190.183724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.183724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.018082 (E_RNA)
where:
Base-Base interactions energy: -127.169
where: short stacking energy: -57.616
Base-Backbone interact. energy: -0.019
local terms energy: -63.830147
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -4.746
tors. eta vs tors. theta energy: -14.324
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -203.053307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.053307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.402410 (E_RNA)
where:
Base-Base interactions energy: -129.015
where: short stacking energy: -51.437
Base-Backbone interact. energy: -0.250
local terms energy: -74.136833
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -14.942
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -11.529
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -143.545332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.457353 (E_RNA)
where:
Base-Base interactions energy: -96.649
where: short stacking energy: -37.843
Base-Backbone interact. energy: -0.449
local terms energy: -50.358724
where:
bonds (distance) C4'-P energy: -8.894
bonds (distance) P-C4' energy: -13.478
flat angles C4'-P-C4' energy: -11.665
flat angles P-C4'-P energy: -6.553
tors. eta vs tors. theta energy: -9.768
Dist. restrs. and SS energy: 3.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -125.465050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.465050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.051504 (E_RNA)
where:
Base-Base interactions energy: -80.574
where: short stacking energy: -22.241
Base-Backbone interact. energy: -2.747
local terms energy: -45.730880
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -7.463
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: 1.015
Dist. restrs. and SS energy: 3.586 (S_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: 48
Temperature: 0.900000
Total energy: -233.297284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.297284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.468349 (E_RNA)
where:
Base-Base interactions energy: -149.955
where: short stacking energy: -65.957
Base-Backbone interact. energy: -0.609
local terms energy: -82.904748
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -11.745
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -228.567997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.567997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.794455 (E_RNA)
where:
Base-Base interactions energy: -153.601
where: short stacking energy: -67.083
Base-Backbone interact. energy: -0.620
local terms energy: -74.573076
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -13.311
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -16.941
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -201.146785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.146785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.286612 (E_RNA)
where:
Base-Base interactions energy: -134.537
where: short stacking energy: -54.004
Base-Backbone interact. energy: -0.039
local terms energy: -69.710670
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -14.862
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: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -158.585053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.772057 (E_RNA)
where:
Base-Base interactions energy: -99.695
where: short stacking energy: -32.849
Base-Backbone interact. energy: -0.129
local terms energy: -64.146427
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -9.945
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -6.986
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -197.786882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.786882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.909506 (E_RNA)
where:
Base-Base interactions energy: -133.470
where: short stacking energy: -50.295
Base-Backbone interact. energy: -0.434
local terms energy: -64.005570
where:
bonds (distance) C4'-P energy: -11.822
bonds (distance) P-C4' energy: -18.257
flat angles C4'-P-C4' energy: -12.668
flat angles P-C4'-P energy: -11.447
tors. eta vs tors. theta energy: -9.811
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -187.981308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.096625 (E_RNA)
where:
Base-Base interactions energy: -120.353
where: short stacking energy: -46.204
Base-Backbone interact. energy: -0.242
local terms energy: -69.502282
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -14.367
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -16.059
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: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -117.994264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.994264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.927254 (E_RNA)
where:
Base-Base interactions energy: -75.075
where: short stacking energy: -25.943
Base-Backbone interact. energy: -0.258
local terms energy: -51.594596
where:
bonds (distance) C4'-P energy: -9.850
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -14.698
flat angles P-C4'-P energy: -4.195
tors. eta vs tors. theta energy: -4.399
Dist. restrs. and SS energy: 8.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -130.867021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.867021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.617004 (E_RNA)
where:
Base-Base interactions energy: -91.519
where: short stacking energy: -29.537
Base-Backbone interact. energy: -0.293
local terms energy: -49.799455
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -6.315
flat angles P-C4'-P energy: -6.987
tors. eta vs tors. theta energy: -1.932
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.994 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -230.820535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.820535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.853104 (E_RNA)
where:
Base-Base interactions energy: -150.685
where: short stacking energy: -61.872
Base-Backbone interact. energy: -0.385
local terms energy: -79.783563
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -18.017
flat angles P-C4'-P energy: -10.773
tors. eta vs tors. theta energy: -17.665
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -210.173197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.360018 (E_RNA)
where:
Base-Base interactions energy: -139.556
where: short stacking energy: -65.574
Base-Backbone interact. energy: -0.302
local terms energy: -73.502430
where:
bonds (distance) C4'-P energy: -19.038
bonds (distance) P-C4' energy: -11.718
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -15.902
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: 3, replica: 1
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -215.365772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.365772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.910850 (E_RNA)
where:
Base-Base interactions energy: -143.222
where: short stacking energy: -57.751
Base-Backbone interact. energy: -0.673
local terms energy: -72.015998
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -200.440939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.440939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.114984 (E_RNA)
where:
Base-Base interactions energy: -132.783
where: short stacking energy: -56.470
Base-Backbone interact. energy: -0.341
local terms energy: -68.991609
where:
bonds (distance) C4'-P energy: -14.313
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -9.035
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -13.322
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -172.976034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.976034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.863388 (E_RNA)
where:
Base-Base interactions energy: -112.290
where: short stacking energy: -50.610
Base-Backbone interact. energy: -0.141
local terms energy: -62.432250
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -13.259
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: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -168.414782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.660833 (E_RNA)
where:
Base-Base interactions energy: -108.428
where: short stacking energy: -46.854
Base-Backbone interact. energy: 1.485
local terms energy: -63.717482
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -10.483
flat angles C4'-P-C4' energy: -12.808
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -13.484
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: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -104.920722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.920722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.456551 (E_RNA)
where:
Base-Base interactions energy: -75.346
where: short stacking energy: -33.657
Base-Backbone interact. energy: 2.755
local terms energy: -41.865323
where:
bonds (distance) C4'-P energy: -10.617
bonds (distance) P-C4' energy: -11.511
flat angles C4'-P-C4' energy: -5.873
flat angles P-C4'-P energy: -7.813
tors. eta vs tors. theta energy: -6.051
Dist. restrs. and SS energy: 9.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -111.733213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.733213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.975773 (E_RNA)
where:
Base-Base interactions energy: -69.412
where: short stacking energy: -17.035
Base-Backbone interact. energy: -0.699
local terms energy: -50.317126
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -15.023
flat angles C4'-P-C4' energy: -10.771
flat angles P-C4'-P energy: -6.358
tors. eta vs tors. theta energy: -0.271
Dist. restrs. and SS energy: 7.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -233.762321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.079255 (E_RNA)
where:
Base-Base interactions energy: -150.629
where: short stacking energy: -61.723
Base-Backbone interact. energy: -0.173
local terms energy: -83.276994
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -13.701
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -20.916
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -191.504719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.504719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.930106 (E_RNA)
where:
Base-Base interactions energy: -135.177
where: short stacking energy: -55.463
Base-Backbone interact. energy: 1.027
local terms energy: -61.780069
where:
bonds (distance) C4'-P energy: -12.281
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -8.587
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -14.129
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: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -222.270780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.270780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.817091 (E_RNA)
where:
Base-Base interactions energy: -149.486
where: short stacking energy: -65.077
Base-Backbone interact. energy: -0.736
local terms energy: -72.594665
where:
bonds (distance) C4'-P energy: -12.030
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -16.597
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -17.253
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -213.001396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.001396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.364610 (E_RNA)
where:
Base-Base interactions energy: -141.617
where: short stacking energy: -55.961
Base-Backbone interact. energy: -0.402
local terms energy: -71.346192
where:
bonds (distance) C4'-P energy: -11.155
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -14.881
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -15.428
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -175.043352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.043352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.484347 (E_RNA)
where:
Base-Base interactions energy: -114.077
where: short stacking energy: -47.286
Base-Backbone interact. energy: -0.446
local terms energy: -61.961138
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -1.081
tors. eta vs tors. theta energy: -12.211
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -168.857704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.700092 (E_RNA)
where:
Base-Base interactions energy: -114.497
where: short stacking energy: -43.187
Base-Backbone interact. energy: -0.364
local terms energy: -56.839263
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -12.996
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -10.343
tors. eta vs tors. theta energy: -11.736
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: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -130.920870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.920870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.617197 (E_RNA)
where:
Base-Base interactions energy: -84.122
where: short stacking energy: -28.006
Base-Backbone interact. energy: 1.556
local terms energy: -56.749262
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -12.929
flat angles P-C4'-P energy: -6.898
tors. eta vs tors. theta energy: -3.938
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -105.290422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.290422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.176283 (E_RNA)
where:
Base-Base interactions energy: -74.163
where: short stacking energy: -31.340
Base-Backbone interact. energy: -1.035
local terms energy: -41.977719
where:
bonds (distance) C4'-P energy: -10.682
bonds (distance) P-C4' energy: -13.250
flat angles C4'-P-C4' energy: -7.449
flat angles P-C4'-P energy: -3.474
tors. eta vs tors. theta energy: -7.123
Dist. restrs. and SS energy: 11.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -236.281305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.281305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.647299 (E_RNA)
where:
Base-Base interactions energy: -156.014
where: short stacking energy: -66.975
Base-Backbone interact. energy: -0.117
local terms energy: -80.516168
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -13.237
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -19.441
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -231.530926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.530926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.730477 (E_RNA)
where:
Base-Base interactions energy: -158.699
where: short stacking energy: -70.084
Base-Backbone interact. energy: -0.740
local terms energy: -72.292101
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -16.195
flat angles C4'-P-C4' energy: -14.426
flat angles P-C4'-P energy: -12.079
tors. eta vs tors. theta energy: -17.183
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -191.957114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.838936 (E_RNA)
where:
Base-Base interactions energy: -124.419
where: short stacking energy: -56.874
Base-Backbone interact. energy: -0.032
local terms energy: -70.388110
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -12.017
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -16.830
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: 4, replica: 1
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -213.969946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.969946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.987478 (E_RNA)
where:
Base-Base interactions energy: -143.927
where: short stacking energy: -60.185
Base-Backbone interact. energy: -0.147
local terms energy: -69.913561
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -10.370
flat angles P-C4'-P energy: -11.749
tors. eta vs tors. theta energy: -14.757
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -186.178473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.178473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.339361 (E_RNA)
where:
Base-Base interactions energy: -120.719
where: short stacking energy: -44.369
Base-Backbone interact. energy: -0.419
local terms energy: -66.202089
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -9.184
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -14.967
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -151.069083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.069083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.181900 (E_RNA)
where:
Base-Base interactions energy: -97.296
where: short stacking energy: -33.990
Base-Backbone interact. energy: -0.305
local terms energy: -57.987964
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -9.298
flat angles P-C4'-P energy: -9.273
tors. eta vs tors. theta energy: -10.926
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -147.621602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.621602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.160489 (E_RNA)
where:
Base-Base interactions energy: -89.702
where: short stacking energy: -29.913
Base-Backbone interact. energy: 0.227
local terms energy: -64.870810
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -12.757
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -8.798
Dist. restrs. and SS energy: 5.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -114.746489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.629652 (E_RNA)
where:
Base-Base interactions energy: -77.283
where: short stacking energy: -34.606
Base-Backbone interact. energy: -0.459
local terms energy: -51.887963
where:
bonds (distance) C4'-P energy: -10.804
bonds (distance) P-C4' energy: -13.249
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: -7.047
Dist. restrs. and SS energy: 14.883 (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: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -222.592222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.592222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.845943 (E_RNA)
where:
Base-Base interactions energy: -143.915
where: short stacking energy: -61.377
Base-Backbone interact. energy: 0.448
local terms energy: -80.378288
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -14.668
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -13.492
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -215.084685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.084685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.593837 (E_RNA)
where:
Base-Base interactions energy: -140.489
where: short stacking energy: -56.565
Base-Backbone interact. energy: 0.352
local terms energy: -75.456404
where:
bonds (distance) C4'-P energy: -13.663
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -16.090
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: 3, replica: 1
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -199.250703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.250703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.588155 (E_RNA)
where:
Base-Base interactions energy: -125.950
where: short stacking energy: -51.184
Base-Backbone interact. energy: 1.390
local terms energy: -75.028500
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -20.456
flat angles P-C4'-P energy: -9.160
tors. eta vs tors. theta energy: -12.781
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -190.950515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.950515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.704035 (E_RNA)
where:
Base-Base interactions energy: -128.690
where: short stacking energy: -54.958
Base-Backbone interact. energy: -0.038
local terms energy: -64.975404
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -16.049
flat angles C4'-P-C4' energy: -13.548
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -11.825
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: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -164.780850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.780850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.147301 (E_RNA)
where:
Base-Base interactions energy: -108.242
where: short stacking energy: -39.889
Base-Backbone interact. energy: 1.111
local terms energy: -61.016509
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -10.460
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -10.410
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -154.792665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.792665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.153852 (E_RNA)
where:
Base-Base interactions energy: -94.474
where: short stacking energy: -34.854
Base-Backbone interact. energy: -0.086
local terms energy: -67.989899
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -5.809
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.396 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -144.189768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.189768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.313866 (E_RNA)
where:
Base-Base interactions energy: -97.617
where: short stacking energy: -37.835
Base-Backbone interact. energy: -0.033
local terms energy: -51.064143
where:
bonds (distance) C4'-P energy: -12.071
bonds (distance) P-C4' energy: -13.462
flat angles C4'-P-C4' energy: -11.014
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -130.131345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.024013 (E_RNA)
where:
Base-Base interactions energy: -72.501
where: short stacking energy: -38.542
Base-Backbone interact. energy: -0.473
local terms energy: -65.138091
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -8.162
tors. eta vs tors. theta energy: -10.246
Dist. restrs. and SS energy: 7.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -226.685062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.685062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.150424 (E_RNA)
where:
Base-Base interactions energy: -145.262
where: short stacking energy: -64.513
Base-Backbone interact. energy: -0.253
local terms energy: -81.635266
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -17.414
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -227.694925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.694925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.182363 (E_RNA)
where:
Base-Base interactions energy: -144.701
where: short stacking energy: -62.858
Base-Backbone interact. energy: -0.264
local terms energy: -83.266121
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -18.066
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 0.487 (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: 1
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -200.415462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.415462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.754205 (E_RNA)
where:
Base-Base interactions energy: -137.249
where: short stacking energy: -59.317
Base-Backbone interact. energy: -0.231
local terms energy: -63.797342
where:
bonds (distance) C4'-P energy: -14.757
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -13.232
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -11.199
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -199.760913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.760913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.938219 (E_RNA)
where:
Base-Base interactions energy: -133.702
where: short stacking energy: -63.230
Base-Backbone interact. energy: -0.073
local terms energy: -69.163619
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -13.439
flat angles P-C4'-P energy: -10.271
tors. eta vs tors. theta energy: -12.831
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: 5, replica: 3
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -167.182685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.182685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.022657 (E_RNA)
where:
Base-Base interactions energy: -113.961
where: short stacking energy: -42.909
Base-Backbone interact. energy: 5.624
local terms energy: -63.175148
where:
bonds (distance) C4'-P energy: -16.658
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -2.664
tors. eta vs tors. theta energy: -8.078
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -155.888504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.005860 (E_RNA)
where:
Base-Base interactions energy: -108.563
where: short stacking energy: -38.125
Base-Backbone interact. energy: -0.331
local terms energy: -53.437174
where:
bonds (distance) C4'-P energy: -9.892
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -11.257
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -6.929
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -126.863406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.863406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.761102 (E_RNA)
where:
Base-Base interactions energy: -76.187
where: short stacking energy: -29.310
Base-Backbone interact. energy: -0.138
local terms energy: -55.436241
where:
bonds (distance) C4'-P energy: -9.602
bonds (distance) P-C4' energy: -12.572
flat angles C4'-P-C4' energy: -11.991
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -11.862
Dist. restrs. and SS energy: 4.898 (S_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: 53
Temperature: 1.350000
Total energy: -118.655104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.521805 (E_RNA)
where:
Base-Base interactions energy: -66.892
where: short stacking energy: -26.233
Base-Backbone interact. energy: -0.672
local terms energy: -59.107377
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -11.433
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -4.426
Dist. restrs. and SS energy: 7.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -232.430737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.268644 (E_RNA)
where:
Base-Base interactions energy: -150.164
where: short stacking energy: -64.329
Base-Backbone interact. energy: -0.482
local terms energy: -83.233125
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -17.332
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -229.587603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.587603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.881656 (E_RNA)
where:
Base-Base interactions energy: -146.470
where: short stacking energy: -66.178
Base-Backbone interact. energy: -0.338
local terms energy: -83.226643
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -19.239
flat angles P-C4'-P energy: -10.522
tors. eta vs tors. theta energy: -20.225
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -208.831105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.831105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.830295 (E_RNA)
where:
Base-Base interactions energy: -135.585
where: short stacking energy: -58.474
Base-Backbone interact. energy: -0.215
local terms energy: -76.776565
where:
bonds (distance) C4'-P energy: -17.391
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -16.291
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -195.315694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.315694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.456065 (E_RNA)
where:
Base-Base interactions energy: -125.660
where: short stacking energy: -44.595
Base-Backbone interact. energy: -0.135
local terms energy: -70.948383
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -9.735
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -175.624502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.591753 (E_RNA)
where:
Base-Base interactions energy: -117.213
where: short stacking energy: -47.276
Base-Backbone interact. energy: -0.281
local terms energy: -63.436042
where:
bonds (distance) C4'-P energy: -17.013
bonds (distance) P-C4' energy: -14.692
flat angles C4'-P-C4' energy: -10.392
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -12.337
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -172.792193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.804108 (E_RNA)
where:
Base-Base interactions energy: -111.053
where: short stacking energy: -44.923
Base-Backbone interact. energy: -0.219
local terms energy: -70.561459
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -13.982
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -11.426
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -129.870970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.816530 (E_RNA)
where:
Base-Base interactions energy: -85.782
where: short stacking energy: -33.294
Base-Backbone interact. energy: -0.152
local terms energy: -51.946973
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -14.976
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -5.436
tors. eta vs tors. theta energy: -3.867
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -133.694466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.694466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.224280 (E_RNA)
where:
Base-Base interactions energy: -92.584
where: short stacking energy: -44.851
Base-Backbone interact. energy: 0.266
local terms energy: -47.906154
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -14.263
flat angles C4'-P-C4' energy: -3.101
flat angles P-C4'-P energy: -4.561
tors. eta vs tors. theta energy: -11.539
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -220.779100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.844361 (E_RNA)
where:
Base-Base interactions energy: -143.041
where: short stacking energy: -52.498
Base-Backbone interact. energy: -0.297
local terms energy: -77.533156
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -15.529
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -225.015191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.019795 (E_RNA)
where:
Base-Base interactions energy: -146.952
where: short stacking energy: -62.789
Base-Backbone interact. energy: -0.459
local terms energy: -78.661370
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -17.108
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -17.910
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -203.714428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.714428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.906810 (E_RNA)
where:
Base-Base interactions energy: -141.861
where: short stacking energy: -63.168
Base-Backbone interact. energy: -0.290
local terms energy: -65.238606
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -10.976
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -17.451
Dist. restrs. and SS energy: 3.192 (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: 55
Temperature: 1.092857
Total energy: -191.777530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.777530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.625613 (E_RNA)
where:
Base-Base interactions energy: -123.585
where: short stacking energy: -45.804
Base-Backbone interact. energy: -0.132
local terms energy: -70.226995
where:
bonds (distance) C4'-P energy: -13.156
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -10.908
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -177.653054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.653054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.869163 (E_RNA)
where:
Base-Base interactions energy: -109.462
where: short stacking energy: -48.349
Base-Backbone interact. energy: -0.219
local terms energy: -72.447814
where:
bonds (distance) C4'-P energy: -15.305
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -16.531
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -14.959
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -169.005010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.005010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.593740 (E_RNA)
where:
Base-Base interactions energy: -109.926
where: short stacking energy: -43.881
Base-Backbone interact. energy: -0.267
local terms energy: -62.717722
where:
bonds (distance) C4'-P energy: -9.342
bonds (distance) P-C4' energy: -12.729
flat angles C4'-P-C4' energy: -12.777
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -16.165
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -140.426759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.353999 (E_RNA)
where:
Base-Base interactions energy: -85.933
where: short stacking energy: -37.451
Base-Backbone interact. energy: -0.255
local terms energy: -59.166024
where:
bonds (distance) C4'-P energy: -11.296
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -8.013
Dist. restrs. and SS energy: 4.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -139.688100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.688100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.481281 (E_RNA)
where:
Base-Base interactions energy: -87.844
where: short stacking energy: -32.816
Base-Backbone interact. energy: -0.439
local terms energy: -56.961663
where:
bonds (distance) C4'-P energy: -8.969
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -7.582
tors. eta vs tors. theta energy: -11.476
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -238.326723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.639964 (E_RNA)
where:
Base-Base interactions energy: -155.756
where: short stacking energy: -66.944
Base-Backbone interact. energy: -0.419
local terms energy: -82.569440
where:
bonds (distance) C4'-P energy: -17.913
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -18.711
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -17.477
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -218.603063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.603063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.859651 (E_RNA)
where:
Base-Base interactions energy: -144.183
where: short stacking energy: -65.102
Base-Backbone interact. energy: -0.535
local terms energy: -74.142028
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -15.047
flat angles P-C4'-P energy: -8.666
tors. eta vs tors. theta energy: -17.333
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: 3, replica: 1
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -205.107237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.107237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.398270 (E_RNA)
where:
Base-Base interactions energy: -139.729
where: short stacking energy: -57.687
Base-Backbone interact. energy: -0.493
local terms energy: -65.176140
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -12.762
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -10.431
tors. eta vs tors. theta energy: -12.210
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -188.303796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.634152 (E_RNA)
where:
Base-Base interactions energy: -126.857
where: short stacking energy: -52.096
Base-Backbone interact. energy: 0.211
local terms energy: -65.192051
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -7.539
tors. eta vs tors. theta energy: -17.586
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -184.413003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.273333 (E_RNA)
where:
Base-Base interactions energy: -105.045
where: short stacking energy: -48.849
Base-Backbone interact. energy: -0.247
local terms energy: -82.981167
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -14.546
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -172.147424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.343471 (E_RNA)
where:
Base-Base interactions energy: -113.000
where: short stacking energy: -42.701
Base-Backbone interact. energy: 1.220
local terms energy: -64.043085
where:
bonds (distance) C4'-P energy: -10.512
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -13.211
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -9.445
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -145.183138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.183138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.260211 (E_RNA)
where:
Base-Base interactions energy: -98.646
where: short stacking energy: -37.361
Base-Backbone interact. energy: -0.173
local terms energy: -51.440678
where:
bonds (distance) C4'-P energy: -9.433
bonds (distance) P-C4' energy: -10.893
flat angles C4'-P-C4' energy: -13.331
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -7.802
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: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -132.416173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.416173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.301529 (E_RNA)
where:
Base-Base interactions energy: -84.481
where: short stacking energy: -38.653
Base-Backbone interact. energy: -0.140
local terms energy: -56.109435
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -14.173
flat angles C4'-P-C4' energy: -5.296
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -10.711
Dist. restrs. and SS energy: 5.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -232.699863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.699863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.214262 (E_RNA)
where:
Base-Base interactions energy: -151.581
where: short stacking energy: -72.410
Base-Backbone interact. energy: -0.179
local terms energy: -81.455045
where:
bonds (distance) C4'-P energy: -13.603
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -20.724
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -229.823656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.823656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.905705 (E_RNA)
where:
Base-Base interactions energy: -149.646
where: short stacking energy: -63.489
Base-Backbone interact. energy: -0.356
local terms energy: -79.904434
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -16.761
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -213.438469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.438469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.489342 (E_RNA)
where:
Base-Base interactions energy: -146.156
where: short stacking energy: -61.163
Base-Backbone interact. energy: -0.983
local terms energy: -66.350135
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -10.899
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -10.540
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -179.982148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.982148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.468085 (E_RNA)
where:
Base-Base interactions energy: -121.776
where: short stacking energy: -46.759
Base-Backbone interact. energy: 1.275
local terms energy: -64.146697
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -6.903
tors. eta vs tors. theta energy: -11.858
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -171.151766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.151766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.920759 (E_RNA)
where:
Base-Base interactions energy: -113.186
where: short stacking energy: -49.712
Base-Backbone interact. energy: -0.198
local terms energy: -61.535970
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -14.032
flat angles C4'-P-C4' energy: -6.034
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -12.088
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: 6, replica: 6
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -130.548566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.548566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.811561 (E_RNA)
where:
Base-Base interactions energy: -79.101
where: short stacking energy: -26.045
Base-Backbone interact. energy: -0.357
local terms energy: -53.939469
where:
bonds (distance) C4'-P energy: -10.853
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -11.500
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -6.370
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -140.028708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.028708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.261199 (E_RNA)
where:
Base-Base interactions energy: -98.406
where: short stacking energy: -31.537
Base-Backbone interact. energy: -0.369
local terms energy: -44.791295
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -9.762
flat angles C4'-P-C4' energy: -9.540
flat angles P-C4'-P energy: -5.459
tors. eta vs tors. theta energy: -3.190
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -124.553073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.553073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.667562 (E_RNA)
where:
Base-Base interactions energy: -79.623
where: short stacking energy: -33.203
Base-Backbone interact. energy: -0.237
local terms energy: -57.694590
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -10.892
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -5.296
Dist. restrs. and SS energy: 11.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -235.579197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.579197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.733167 (E_RNA)
where:
Base-Base interactions energy: -153.745
where: short stacking energy: -64.494
Base-Backbone interact. energy: -0.404
local terms energy: -81.613655
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -20.990
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -9.453
tors. eta vs tors. theta energy: -16.241
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -228.825056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.825056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.080564 (E_RNA)
where:
Base-Base interactions energy: -147.526
where: short stacking energy: -62.267
Base-Backbone interact. energy: -0.381
local terms energy: -81.173373
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -19.325
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: 58
Temperature: 1.028571
Total energy: -191.064998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.064998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.336196 (E_RNA)
where:
Base-Base interactions energy: -125.697
where: short stacking energy: -47.357
Base-Backbone interact. energy: -0.105
local terms energy: -68.864912
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -11.423
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: -18.560
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -221.411678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.411678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.479920 (E_RNA)
where:
Base-Base interactions energy: -144.951
where: short stacking energy: -63.636
Base-Backbone interact. energy: -0.420
local terms energy: -76.108795
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -17.507
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -14.107
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -136.838171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.838171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.995249 (E_RNA)
where:
Base-Base interactions energy: -86.846
where: short stacking energy: -27.793
Base-Backbone interact. energy: -0.545
local terms energy: -57.618661
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -7.222
tors. eta vs tors. theta energy: -0.797
Dist. restrs. and SS energy: 8.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -164.484818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.484818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.859908 (E_RNA)
where:
Base-Base interactions energy: -100.764
where: short stacking energy: -40.320
Base-Backbone interact. energy: 0.801
local terms energy: -65.272178
where:
bonds (distance) C4'-P energy: -14.548
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -154.503090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.503090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.975204 (E_RNA)
where:
Base-Base interactions energy: -100.105
where: short stacking energy: -38.511
Base-Backbone interact. energy: -0.272
local terms energy: -56.859987
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -13.153
flat angles C4'-P-C4' energy: -10.277
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -8.967
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -109.030549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.618603 (E_RNA)
where:
Base-Base interactions energy: -66.489
where: short stacking energy: -23.111
Base-Backbone interact. energy: 0.675
local terms energy: -50.541495
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -9.158
flat angles C4'-P-C4' energy: -13.945
flat angles P-C4'-P energy: -0.792
tors. eta vs tors. theta energy: -7.738
Dist. restrs. and SS energy: 4.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -230.455095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.455095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.516536 (E_RNA)
where:
Base-Base interactions energy: -158.832
where: short stacking energy: -70.442
Base-Backbone interact. energy: -0.386
local terms energy: -71.299007
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -9.015
tors. eta vs tors. theta energy: -13.581
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: 7
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -235.339999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.339999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.449997 (E_RNA)
where:
Base-Base interactions energy: -150.137
where: short stacking energy: -67.109
Base-Backbone interact. energy: -0.403
local terms energy: -85.161662
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -19.705
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -186.979272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.979272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.723338 (E_RNA)
where:
Base-Base interactions energy: -122.885
where: short stacking energy: -52.569
Base-Backbone interact. energy: -0.586
local terms energy: -67.423233
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -5.062
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -211.926958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.926958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.136858 (E_RNA)
where:
Base-Base interactions energy: -142.958
where: short stacking energy: -56.455
Base-Backbone interact. energy: -0.192
local terms energy: -68.987125
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -8.544
tors. eta vs tors. theta energy: -10.744
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -145.025666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.344508 (E_RNA)
where:
Base-Base interactions energy: -93.929
where: short stacking energy: -29.978
Base-Backbone interact. energy: -0.471
local terms energy: -56.944136
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -14.735
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -0.865
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -156.858902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.285824 (E_RNA)
where:
Base-Base interactions energy: -102.872
where: short stacking energy: -37.396
Base-Backbone interact. energy: -0.417
local terms energy: -57.663838
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -16.938
flat angles P-C4'-P energy: 0.490
tors. eta vs tors. theta energy: -5.582
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -149.442551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.442551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.470378 (E_RNA)
where:
Base-Base interactions energy: -95.736
where: short stacking energy: -34.292
Base-Backbone interact. energy: -0.164
local terms energy: -55.570092
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -13.700
flat angles C4'-P-C4' energy: -13.137
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: -4.950
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -99.333184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.333184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.125357 (E_RNA)
where:
Base-Base interactions energy: -56.334
where: short stacking energy: -20.375
Base-Backbone interact. energy: 0.714
local terms energy: -51.033612
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -5.191
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: -2.911
Dist. restrs. and SS energy: 6.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -234.223946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.223946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.250834 (E_RNA)
where:
Base-Base interactions energy: -152.620
where: short stacking energy: -63.408
Base-Backbone interact. energy: 0.183
local terms energy: -81.813568
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -18.454
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -18.643
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -222.752857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.752857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.845409 (E_RNA)
where:
Base-Base interactions energy: -143.178
where: short stacking energy: -56.289
Base-Backbone interact. energy: -0.408
local terms energy: -79.259570
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -17.461
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -13.235
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -212.517593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.907090 (E_RNA)
where:
Base-Base interactions energy: -136.064
where: short stacking energy: -50.896
Base-Backbone interact. energy: -0.468
local terms energy: -76.375741
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -16.117
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -14.064
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -184.683680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.683680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.541105 (E_RNA)
where:
Base-Base interactions energy: -127.051
where: short stacking energy: -43.510
Base-Backbone interact. energy: -0.008
local terms energy: -61.482254
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -1.660
tors. eta vs tors. theta energy: -9.050
Dist. restrs. and SS energy: 3.857 (S_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: 60
Temperature: 1.157143
Total energy: -167.006594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.006594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.935342 (E_RNA)
where:
Base-Base interactions energy: -107.261
where: short stacking energy: -44.112
Base-Backbone interact. energy: -0.304
local terms energy: -66.346836
where:
bonds (distance) C4'-P energy: -12.933
bonds (distance) P-C4' energy: -14.067
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -10.609
Dist. restrs. and SS energy: 4.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -153.470852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.496063 (E_RNA)
where:
Base-Base interactions energy: -94.496
where: short stacking energy: -36.217
Base-Backbone interact. energy: -0.438
local terms energy: -62.562232
where:
bonds (distance) C4'-P energy: -10.843
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -13.024
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -133.302708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.302708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.248567 (E_RNA)
where:
Base-Base interactions energy: -90.594
where: short stacking energy: -25.962
Base-Backbone interact. energy: -0.207
local terms energy: -46.727774
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -16.210
flat angles C4'-P-C4' energy: -8.757
flat angles P-C4'-P energy: -1.889
tors. eta vs tors. theta energy: -6.258
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -94.284454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.284454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.643743 (E_RNA)
where:
Base-Base interactions energy: -56.245
where: short stacking energy: -14.985
Base-Backbone interact. energy: -0.413
local terms energy: -46.985670
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -16.694
flat angles C4'-P-C4' energy: -5.676
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -0.461
Dist. restrs. and SS energy: 9.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -237.782813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.960972 (E_RNA)
where:
Base-Base interactions energy: -150.970
where: short stacking energy: -68.723
Base-Backbone interact. energy: -0.251
local terms energy: -86.739149
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -20.745
flat angles P-C4'-P energy: -12.615
tors. eta vs tors. theta energy: -17.241
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -222.381503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.381503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.457205 (E_RNA)
where:
Base-Base interactions energy: -148.781
where: short stacking energy: -59.695
Base-Backbone interact. energy: -0.622
local terms energy: -73.054039
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -12.148
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -223.233725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.233725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.536559 (E_RNA)
where:
Base-Base interactions energy: -143.480
where: short stacking energy: -67.524
Base-Backbone interact. energy: -0.352
local terms energy: -79.704789
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -19.060
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -16.937
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -164.252559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.252559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.181049 (E_RNA)
where:
Base-Base interactions energy: -92.647
where: short stacking energy: -39.303
Base-Backbone interact. energy: -0.922
local terms energy: -74.612793
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -8.847
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -171.366392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.366392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.716487 (E_RNA)
where:
Base-Base interactions energy: -100.358
where: short stacking energy: -44.445
Base-Backbone interact. energy: -0.002
local terms energy: -73.476953
where:
bonds (distance) C4'-P energy: -16.120
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -13.592
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -173.009504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.009504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.546010 (E_RNA)
where:
Base-Base interactions energy: -113.441
where: short stacking energy: -40.867
Base-Backbone interact. energy: 1.869
local terms energy: -64.973555
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -11.869
flat angles P-C4'-P energy: -11.956
tors. eta vs tors. theta energy: -10.949
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -144.085636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.085636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.121971 (E_RNA)
where:
Base-Base interactions energy: -79.915
where: short stacking energy: -16.384
Base-Backbone interact. energy: -0.054
local terms energy: -67.152385
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -4.391
tors. eta vs tors. theta energy: -12.090
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: 8, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -135.745171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.745171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.599200 (E_RNA)
where:
Base-Base interactions energy: -95.994
where: short stacking energy: -29.898
Base-Backbone interact. energy: 0.226
local terms energy: -43.831890
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -13.162
flat angles C4'-P-C4' energy: -9.244
flat angles P-C4'-P energy: -2.453
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -217.973086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.074806 (E_RNA)
where:
Base-Base interactions energy: -143.241
where: short stacking energy: -54.951
Base-Backbone interact. energy: -0.774
local terms energy: -74.060203
where:
bonds (distance) C4'-P energy: -14.409
bonds (distance) P-C4' energy: -17.141
flat angles C4'-P-C4' energy: -16.495
flat angles P-C4'-P energy: -11.793
tors. eta vs tors. theta energy: -14.221
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -226.278420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.278420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.612488 (E_RNA)
where:
Base-Base interactions energy: -149.668
where: short stacking energy: -65.553
Base-Backbone interact. energy: -0.277
local terms energy: -76.667624
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -14.321
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -18.532
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -209.834016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.834016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.860015 (E_RNA)
where:
Base-Base interactions energy: -134.425
where: short stacking energy: -53.280
Base-Backbone interact. energy: -0.489
local terms energy: -74.945804
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -182.272957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.974294 (E_RNA)
where:
Base-Base interactions energy: -118.083
where: short stacking energy: -53.151
Base-Backbone interact. energy: -0.722
local terms energy: -65.169380
where:
bonds (distance) C4'-P energy: -9.310
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -13.304
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: -12.957
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: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -174.180545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.180545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.117885 (E_RNA)
where:
Base-Base interactions energy: -113.736
where: short stacking energy: -46.099
Base-Backbone interact. energy: -0.234
local terms energy: -65.155904
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -13.717
flat angles C4'-P-C4' energy: -10.353
flat angles P-C4'-P energy: -9.153
tors. eta vs tors. theta energy: -17.517
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -183.574659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.275627 (E_RNA)
where:
Base-Base interactions energy: -121.155
where: short stacking energy: -46.756
Base-Backbone interact. energy: -0.248
local terms energy: -64.873049
where:
bonds (distance) C4'-P energy: -8.927
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -16.862
flat angles P-C4'-P energy: -5.625
tors. eta vs tors. theta energy: -15.914
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: 7, replica: 2
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -144.861293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.861293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.344074 (E_RNA)
where:
Base-Base interactions energy: -103.217
where: short stacking energy: -34.175
Base-Backbone interact. energy: -0.072
local terms energy: -46.055756
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -13.929
flat angles C4'-P-C4' energy: -7.101
flat angles P-C4'-P energy: -6.884
tors. eta vs tors. theta energy: -6.046
Dist. restrs. and SS energy: 4.483 (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: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -130.048753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.048753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.251354 (E_RNA)
where:
Base-Base interactions energy: -87.142
where: short stacking energy: -45.102
Base-Backbone interact. energy: 1.738
local terms energy: -52.775783
where:
bonds (distance) C4'-P energy: -11.802
bonds (distance) P-C4' energy: -9.272
flat angles C4'-P-C4' energy: -8.280
flat angles P-C4'-P energy: -9.884
tors. eta vs tors. theta energy: -13.538
Dist. restrs. and SS energy: 5.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.928 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -232.347669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.347669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.380567 (E_RNA)
where:
Base-Base interactions energy: -158.714
where: short stacking energy: -65.413
Base-Backbone interact. energy: -0.874
local terms energy: -72.792507
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -15.426
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -230.227178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.855185 (E_RNA)
where:
Base-Base interactions energy: -153.636
where: short stacking energy: -68.717
Base-Backbone interact. energy: 0.374
local terms energy: -78.593145
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -15.318
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -225.049458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.049458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.600154 (E_RNA)
where:
Base-Base interactions energy: -147.847
where: short stacking energy: -59.023
Base-Backbone interact. energy: -0.390
local terms energy: -77.362912
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -15.977
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: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -184.248704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.248704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.125128 (E_RNA)
where:
Base-Base interactions energy: -132.742
where: short stacking energy: -49.866
Base-Backbone interact. energy: -0.463
local terms energy: -52.920331
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -9.417
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -6.580
tors. eta vs tors. theta energy: -9.146
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: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -169.718428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.718428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.449444 (E_RNA)
where:
Base-Base interactions energy: -110.964
where: short stacking energy: -39.707
Base-Backbone interact. energy: -0.581
local terms energy: -59.904455
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -10.760
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -7.872
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: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -183.543101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.543101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.151984 (E_RNA)
where:
Base-Base interactions energy: -121.396
where: short stacking energy: -44.421
Base-Backbone interact. energy: -0.184
local terms energy: -64.572087
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -13.675
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -11.894
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -150.664653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.664653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.675032 (E_RNA)
where:
Base-Base interactions energy: -104.289
where: short stacking energy: -40.597
Base-Backbone interact. energy: -0.085
local terms energy: -53.301848
where:
bonds (distance) C4'-P energy: -13.450
bonds (distance) P-C4' energy: -14.735
flat angles C4'-P-C4' energy: -10.080
flat angles P-C4'-P energy: -4.073
tors. eta vs tors. theta energy: -10.964
Dist. restrs. and SS energy: 7.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -133.706241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.001157 (E_RNA)
where:
Base-Base interactions energy: -100.672
where: short stacking energy: -40.922
Base-Backbone interact. energy: 0.428
local terms energy: -39.136254
where:
bonds (distance) C4'-P energy: -5.293
bonds (distance) P-C4' energy: -11.181
flat angles C4'-P-C4' energy: -4.007
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -7.068
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -227.498821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.498821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.860683 (E_RNA)
where:
Base-Base interactions energy: -148.455
where: short stacking energy: -57.184
Base-Backbone interact. energy: -0.535
local terms energy: -78.870230
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -13.136
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: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -216.705624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.019039 (E_RNA)
where:
Base-Base interactions energy: -140.557
where: short stacking energy: -58.498
Base-Backbone interact. energy: -0.378
local terms energy: -76.084397
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -7.759
tors. eta vs tors. theta energy: -18.015
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -225.194604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.194604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.564573 (E_RNA)
where:
Base-Base interactions energy: -147.570
where: short stacking energy: -70.319
Base-Backbone interact. energy: -0.436
local terms energy: -77.558030
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -13.625
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -20.955
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: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -181.034866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.034866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.811290 (E_RNA)
where:
Base-Base interactions energy: -112.576
where: short stacking energy: -45.598
Base-Backbone interact. energy: -0.190
local terms energy: -72.045703
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -9.774
Dist. restrs. and SS energy: 3.776 (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: 4
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -185.761544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.380744 (E_RNA)
where:
Base-Base interactions energy: -128.338
where: short stacking energy: -41.258
Base-Backbone interact. energy: -0.034
local terms energy: -58.008103
where:
bonds (distance) C4'-P energy: -14.249
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -9.424
flat angles P-C4'-P energy: -6.763
tors. eta vs tors. theta energy: -8.853
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -162.182959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.644659 (E_RNA)
where:
Base-Base interactions energy: -102.639
where: short stacking energy: -33.224
Base-Backbone interact. energy: -1.013
local terms energy: -63.519504
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -10.379
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -7.625
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -151.777800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.777800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.411795 (E_RNA)
where:
Base-Base interactions energy: -98.628
where: short stacking energy: -45.551
Base-Backbone interact. energy: -1.248
local terms energy: -59.535284
where:
bonds (distance) C4'-P energy: -9.628
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -11.428
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -13.906
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -130.473035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.473035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.750392 (E_RNA)
where:
Base-Base interactions energy: -92.919
where: short stacking energy: -33.938
Base-Backbone interact. energy: 3.537
local terms energy: -48.641780
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -14.215
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -5.359
tors. eta vs tors. theta energy: -7.164
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -228.451551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.451551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.931145 (E_RNA)
where:
Base-Base interactions energy: -152.309
where: short stacking energy: -64.694
Base-Backbone interact. energy: 0.195
local terms energy: -76.817117
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -14.168
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -15.798
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -224.541432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.541432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.629423 (E_RNA)
where:
Base-Base interactions energy: -146.375
where: short stacking energy: -62.987
Base-Backbone interact. energy: -0.264
local terms energy: -77.989910
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -18.084
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -211.656859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.656859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.885960 (E_RNA)
where:
Base-Base interactions energy: -140.151
where: short stacking energy: -55.935
Base-Backbone interact. energy: -0.507
local terms energy: -71.738293
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -13.997
flat angles P-C4'-P energy: -8.309
tors. eta vs tors. theta energy: -15.461
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -179.277781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.471408 (E_RNA)
where:
Base-Base interactions energy: -120.851
where: short stacking energy: -45.409
Base-Backbone interact. energy: 2.256
local terms energy: -61.876095
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -5.878
tors. eta vs tors. theta energy: -13.725
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: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -170.513008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.513008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.234654 (E_RNA)
where:
Base-Base interactions energy: -116.335
where: short stacking energy: -45.481
Base-Backbone interact. energy: -0.336
local terms energy: -56.564359
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -10.502
flat angles C4'-P-C4' energy: -13.346
flat angles P-C4'-P energy: -8.861
tors. eta vs tors. theta energy: -8.900
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -150.718329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.685844 (E_RNA)
where:
Base-Base interactions energy: -91.898
where: short stacking energy: -28.561
Base-Backbone interact. energy: -0.799
local terms energy: -60.989241
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -13.901
flat angles C4'-P-C4' energy: -14.448
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -4.893
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -129.228392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.228392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.154572 (E_RNA)
where:
Base-Base interactions energy: -81.419
where: short stacking energy: -26.182
Base-Backbone interact. energy: -0.448
local terms energy: -56.286840
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -10.854
flat angles P-C4'-P energy: -9.025
tors. eta vs tors. theta energy: -9.110
Dist. restrs. and SS energy: 8.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -138.800232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.543529 (E_RNA)
where:
Base-Base interactions energy: -89.938
where: short stacking energy: -39.219
Base-Backbone interact. energy: 1.681
local terms energy: -58.488358
where:
bonds (distance) C4'-P energy: -12.118
bonds (distance) P-C4' energy: -10.826
flat angles C4'-P-C4' energy: -16.907
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -10.852
Dist. restrs. and SS energy: 7.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -229.202854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.202854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.353939 (E_RNA)
where:
Base-Base interactions energy: -152.942
where: short stacking energy: -68.277
Base-Backbone interact. energy: -0.564
local terms energy: -75.848428
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -16.813
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -209.470476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.764147 (E_RNA)
where:
Base-Base interactions energy: -139.136
where: short stacking energy: -50.083
Base-Backbone interact. energy: -0.519
local terms energy: -70.109249
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -12.773
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -12.221
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -216.885516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.885516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.027706 (E_RNA)
where:
Base-Base interactions energy: -150.420
where: short stacking energy: -63.627
Base-Backbone interact. energy: -0.498
local terms energy: -66.999497
where:
bonds (distance) C4'-P energy: -13.692
bonds (distance) P-C4' energy: -12.990
flat angles C4'-P-C4' energy: -17.545
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: -15.789
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -164.903885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.903885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.227620 (E_RNA)
where:
Base-Base interactions energy: -101.948
where: short stacking energy: -43.969
Base-Backbone interact. energy: -0.059
local terms energy: -67.220007
where:
bonds (distance) C4'-P energy: -11.124
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -10.394
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: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -168.255452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.255452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.446312 (E_RNA)
where:
Base-Base interactions energy: -102.756
where: short stacking energy: -36.708
Base-Backbone interact. energy: -0.202
local terms energy: -68.487523
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -18.774
flat angles P-C4'-P energy: -9.652
tors. eta vs tors. theta energy: -6.486
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: 6, replica: 5
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -153.615423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.615423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.184922 (E_RNA)
where:
Base-Base interactions energy: -101.185
where: short stacking energy: -29.582
Base-Backbone interact. energy: 0.032
local terms energy: -56.032327
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -10.707
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -7.360
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: 7, replica: 2
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -141.431007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.431007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.886086 (E_RNA)
where:
Base-Base interactions energy: -94.842
where: short stacking energy: -30.313
Base-Backbone interact. energy: -0.123
local terms energy: -54.991169
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -10.869
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -6.731
Dist. restrs. and SS energy: 8.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -96.100315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.495981 (E_RNA)
where:
Base-Base interactions energy: -54.445
where: short stacking energy: -22.713
Base-Backbone interact. energy: 0.352
local terms energy: -52.402739
where:
bonds (distance) C4'-P energy: -9.358
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -14.000
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -1.599
Dist. restrs. and SS energy: 10.396 (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: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -234.410325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.521873 (E_RNA)
where:
Base-Base interactions energy: -161.456
where: short stacking energy: -73.397
Base-Backbone interact. energy: -0.284
local terms energy: -72.781132
where:
bonds (distance) C4'-P energy: -7.185
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -18.969
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -219.552591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.552591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.917178 (E_RNA)
where:
Base-Base interactions energy: -146.707
where: short stacking energy: -55.733
Base-Backbone interact. energy: -0.552
local terms energy: -73.814627
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -19.448
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -5.812
tors. eta vs tors. theta energy: -15.907
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -215.559032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.559032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.559032 (E_RNA)
where:
Base-Base interactions energy: -143.720
where: short stacking energy: -55.804
Base-Backbone interact. energy: -0.364
local terms energy: -71.474795
where:
bonds (distance) C4'-P energy: -15.967
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -17.296
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -14.072
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -174.255582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.255582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.179147 (E_RNA)
where:
Base-Base interactions energy: -108.002
where: short stacking energy: -40.549
Base-Backbone interact. energy: -0.038
local terms energy: -69.245564
where:
bonds (distance) C4'-P energy: -17.254
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -7.488
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -165.240465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.240465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.497527 (E_RNA)
where:
Base-Base interactions energy: -102.392
where: short stacking energy: -46.144
Base-Backbone interact. energy: 0.665
local terms energy: -68.770544
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -15.341
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -9.528
Dist. restrs. and SS energy: 5.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -153.485451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.485451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.227997 (E_RNA)
where:
Base-Base interactions energy: -110.585
where: short stacking energy: -27.724
Base-Backbone interact. energy: -0.090
local terms energy: -51.606106
where:
bonds (distance) C4'-P energy: -11.606
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -8.936
flat angles P-C4'-P energy: -6.766
tors. eta vs tors. theta energy: -7.106
Dist. restrs. and SS energy: 8.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -158.722745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.722745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.297555 (E_RNA)
where:
Base-Base interactions energy: -99.998
where: short stacking energy: -38.425
Base-Backbone interact. energy: -0.712
local terms energy: -64.587416
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -19.479
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -8.298
Dist. restrs. and SS energy: 6.575 (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: 67
Temperature: 1.350000
Total energy: -87.314201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.529946 (E_RNA)
where:
Base-Base interactions energy: -49.219
where: short stacking energy: -26.562
Base-Backbone interact. energy: -0.707
local terms energy: -50.604425
where:
bonds (distance) C4'-P energy: -9.606
bonds (distance) P-C4' energy: -10.569
flat angles C4'-P-C4' energy: -17.406
flat angles P-C4'-P energy: -8.065
tors. eta vs tors. theta energy: -4.958
Dist. restrs. and SS energy: 13.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -240.718106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.184552 (E_RNA)
where:
Base-Base interactions energy: -151.719
where: short stacking energy: -67.064
Base-Backbone interact. energy: -0.590
local terms energy: -88.875416
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -18.921
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: 8
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -237.036791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.036791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.231445 (E_RNA)
where:
Base-Base interactions energy: -156.221
where: short stacking energy: -71.521
Base-Backbone interact. energy: -0.701
local terms energy: -81.391909
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -18.397
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -212.994503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.994503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.583780 (E_RNA)
where:
Base-Base interactions energy: -143.325
where: short stacking energy: -59.527
Base-Backbone interact. energy: -0.516
local terms energy: -69.743319
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -13.943
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: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -181.103037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.103037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.861846 (E_RNA)
where:
Base-Base interactions energy: -106.866
where: short stacking energy: -48.249
Base-Backbone interact. energy: 0.836
local terms energy: -80.325689
where:
bonds (distance) C4'-P energy: -16.836
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -12.640
tors. eta vs tors. theta energy: -13.066
Dist. restrs. and SS energy: 3.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -138.813979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.813979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.256350 (E_RNA)
where:
Base-Base interactions energy: -83.829
where: short stacking energy: -36.275
Base-Backbone interact. energy: -0.115
local terms energy: -63.312230
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -14.955
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -4.627
Dist. restrs. and SS energy: 8.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -161.763395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.763395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.430079 (E_RNA)
where:
Base-Base interactions energy: -109.308
where: short stacking energy: -45.969
Base-Backbone interact. energy: -0.328
local terms energy: -56.793215
where:
bonds (distance) C4'-P energy: -8.844
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -7.883
tors. eta vs tors. theta energy: -11.856
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -145.028473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.028473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.611717 (E_RNA)
where:
Base-Base interactions energy: -100.645
where: short stacking energy: -28.671
Base-Backbone interact. energy: 0.248
local terms energy: -49.214458
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -11.748
flat angles P-C4'-P energy: -2.493
tors. eta vs tors. theta energy: -6.978
Dist. restrs. and SS energy: 4.583 (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: 3
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -75.524552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.524552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.266935 (E_RNA)
where:
Base-Base interactions energy: -40.080
where: short stacking energy: -12.134
Base-Backbone interact. energy: -0.983
local terms energy: -48.352719
where:
bonds (distance) C4'-P energy: -12.722
bonds (distance) P-C4' energy: -12.403
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: 3.561
Dist. restrs. and SS energy: 12.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -226.591013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.804959 (E_RNA)
where:
Base-Base interactions energy: -149.117
where: short stacking energy: -62.286
Base-Backbone interact. energy: -0.522
local terms energy: -77.165525
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -14.356
flat angles C4'-P-C4' energy: -21.623
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -14.505
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -221.132327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.132327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.364738 (E_RNA)
where:
Base-Base interactions energy: -151.120
where: short stacking energy: -67.780
Base-Backbone interact. energy: -0.497
local terms energy: -69.746882
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -13.103
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -15.483
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -217.439290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.439290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.675042 (E_RNA)
where:
Base-Base interactions energy: -145.822
where: short stacking energy: -62.067
Base-Backbone interact. energy: -0.524
local terms energy: -71.328453
where:
bonds (distance) C4'-P energy: -9.860
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -17.886
flat angles P-C4'-P energy: -12.167
tors. eta vs tors. theta energy: -13.202
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -171.328069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.328069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.936074 (E_RNA)
where:
Base-Base interactions energy: -112.938
where: short stacking energy: -43.076
Base-Backbone interact. energy: -0.827
local terms energy: -63.528028
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -10.858
flat angles C4'-P-C4' energy: -18.346
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -10.958
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -175.261308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.261308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.154951 (E_RNA)
where:
Base-Base interactions energy: -114.331
where: short stacking energy: -38.529
Base-Backbone interact. energy: -0.135
local terms energy: -62.755687
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -13.278
flat angles C4'-P-C4' energy: -13.717
flat angles P-C4'-P energy: -9.809
tors. eta vs tors. theta energy: -9.171
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -175.069759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.069759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.022893 (E_RNA)
where:
Base-Base interactions energy: -111.357
where: short stacking energy: -52.708
Base-Backbone interact. energy: -0.523
local terms energy: -68.142871
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -14.236
flat angles P-C4'-P energy: -4.501
tors. eta vs tors. theta energy: -16.404
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. 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: -131.078688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.078688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.973482 (E_RNA)
where:
Base-Base interactions energy: -81.309
where: short stacking energy: -19.286
Base-Backbone interact. energy: 0.077
local terms energy: -57.741716
where:
bonds (distance) C4'-P energy: -10.787
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -6.711
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -91.940687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.427394 (E_RNA)
where:
Base-Base interactions energy: -59.679
where: short stacking energy: -22.033
Base-Backbone interact. energy: -0.863
local terms energy: -43.885294
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -14.699
flat angles C4'-P-C4' energy: -11.069
flat angles P-C4'-P energy: -9.176
tors. eta vs tors. theta energy: 5.812
Dist. restrs. and SS energy: 12.487 (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: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -236.023137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.023137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.375193 (E_RNA)
where:
Base-Base interactions energy: -158.806
where: short stacking energy: -65.994
Base-Backbone interact. energy: -0.628
local terms energy: -76.940961
where:
bonds (distance) C4'-P energy: -16.075
bonds (distance) P-C4' energy: -14.788
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -14.975
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -224.208977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.208977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.221446 (E_RNA)
where:
Base-Base interactions energy: -150.623
where: short stacking energy: -66.430
Base-Backbone interact. energy: -0.554
local terms energy: -73.045014
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -10.392
tors. eta vs tors. theta energy: -16.550
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -200.689022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.101903 (E_RNA)
where:
Base-Base interactions energy: -131.946
where: short stacking energy: -52.120
Base-Backbone interact. energy: -0.740
local terms energy: -68.415767
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -13.632
flat angles P-C4'-P energy: -8.747
tors. eta vs tors. theta energy: -13.754
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -190.761345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.051513 (E_RNA)
where:
Base-Base interactions energy: -130.204
where: short stacking energy: -55.589
Base-Backbone interact. energy: -0.450
local terms energy: -64.181637
where:
bonds (distance) C4'-P energy: -11.088
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -13.865
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -12.949
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -157.736185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.736185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.422503 (E_RNA)
where:
Base-Base interactions energy: -96.937
where: short stacking energy: -41.015
Base-Backbone interact. energy: -0.327
local terms energy: -64.158124
where:
bonds (distance) C4'-P energy: -14.102
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -13.968
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -14.066
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -174.840572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.840572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.349610 (E_RNA)
where:
Base-Base interactions energy: -125.111
where: short stacking energy: -50.372
Base-Backbone interact. energy: 0.032
local terms energy: -60.601440
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -11.267
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -7.086
tors. eta vs tors. theta energy: -11.315
Dist. restrs. and SS energy: 10.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -127.582951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.582951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.933755 (E_RNA)
where:
Base-Base interactions energy: -86.126
where: short stacking energy: -27.808
Base-Backbone interact. energy: -0.520
local terms energy: -47.288228
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -6.719
tors. eta vs tors. theta energy: -2.815
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -94.081407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.081407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.275827 (E_RNA)
where:
Base-Base interactions energy: -57.324
where: short stacking energy: -23.557
Base-Backbone interact. energy: -0.323
local terms energy: -47.628853
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -10.056
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: 1.117
Dist. restrs. and SS energy: 11.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -242.994991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.994991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.087605 (E_RNA)
where:
Base-Base interactions energy: -162.975
where: short stacking energy: -68.384
Base-Backbone interact. energy: -0.630
local terms energy: -79.482517
where:
bonds (distance) C4'-P energy: -14.427
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -17.087
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -16.431
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -225.376123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.060537 (E_RNA)
where:
Base-Base interactions energy: -150.499
where: short stacking energy: -62.533
Base-Backbone interact. energy: -0.541
local terms energy: -75.048575
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -18.200
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -17.008
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -200.493078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.493078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.147893 (E_RNA)
where:
Base-Base interactions energy: -134.894
where: short stacking energy: -50.210
Base-Backbone interact. energy: -0.148
local terms energy: -66.106052
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -14.283
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -8.007
tors. eta vs tors. theta energy: -10.901
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: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -175.790515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.790515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.267237 (E_RNA)
where:
Base-Base interactions energy: -114.955
where: short stacking energy: -50.494
Base-Backbone interact. energy: -0.520
local terms energy: -65.791672
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -11.897
flat angles C4'-P-C4' energy: -12.099
flat angles P-C4'-P energy: -10.964
tors. eta vs tors. theta energy: -12.780
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -179.924604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.924604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.875547 (E_RNA)
where:
Base-Base interactions energy: -121.197
where: short stacking energy: -48.334
Base-Backbone interact. energy: -0.217
local terms energy: -63.320206
where:
bonds (distance) C4'-P energy: -8.017
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -14.268
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -12.658
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -156.580973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.580973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.033430 (E_RNA)
where:
Base-Base interactions energy: -100.807
where: short stacking energy: -40.403
Base-Backbone interact. energy: -0.168
local terms energy: -59.427586
where:
bonds (distance) C4'-P energy: -12.887
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -13.568
flat angles P-C4'-P energy: -8.156
tors. eta vs tors. theta energy: -6.594
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -141.544825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.544825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.175912 (E_RNA)
where:
Base-Base interactions energy: -80.678
where: short stacking energy: -27.809
Base-Backbone interact. energy: -0.305
local terms energy: -62.192533
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -5.334
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -62.995132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.995132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.386465 (E_RNA)
where:
Base-Base interactions energy: -38.120
where: short stacking energy: -16.866
Base-Backbone interact. energy: -0.042
local terms energy: -39.223910
where:
bonds (distance) C4'-P energy: -9.454
bonds (distance) P-C4' energy: -11.805
flat angles C4'-P-C4' energy: -9.714
flat angles P-C4'-P energy: -7.045
tors. eta vs tors. theta energy: -1.207
Dist. restrs. and SS energy: 14.391 (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: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -234.424399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.424399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.719048 (E_RNA)
where:
Base-Base interactions energy: -160.067
where: short stacking energy: -66.062
Base-Backbone interact. energy: -0.574
local terms energy: -74.078209
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -13.417
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -234.399614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.399614 (E_RNA)
where:
Base-Base interactions energy: -157.446
where: short stacking energy: -69.682
Base-Backbone interact. energy: -0.414
local terms energy: -76.881813
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -15.727
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -194.677124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.698306 (E_RNA)
where:
Base-Base interactions energy: -130.489
where: short stacking energy: -47.035
Base-Backbone interact. energy: -0.525
local terms energy: -64.683974
where:
bonds (distance) C4'-P energy: -11.142
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -17.134
flat angles P-C4'-P energy: -6.747
tors. eta vs tors. theta energy: -11.077
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: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -211.794494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.794494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.242008 (E_RNA)
where:
Base-Base interactions energy: -136.686
where: short stacking energy: -58.259
Base-Backbone interact. energy: -0.440
local terms energy: -75.115653
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -13.783
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -177.262947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.262947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.379479 (E_RNA)
where:
Base-Base interactions energy: -111.353
where: short stacking energy: -41.175
Base-Backbone interact. energy: -0.077
local terms energy: -66.949053
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -12.983
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -13.181
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: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -184.426241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.426241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.060203 (E_RNA)
where:
Base-Base interactions energy: -124.568
where: short stacking energy: -57.386
Base-Backbone interact. energy: -0.047
local terms energy: -63.444497
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -11.682
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -10.172
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: 7, replica: 5
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -135.666205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.666205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.984728 (E_RNA)
where:
Base-Base interactions energy: -94.814
where: short stacking energy: -35.026
Base-Backbone interact. energy: -0.399
local terms energy: -42.181945
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -13.212
flat angles C4'-P-C4' energy: -1.209
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -5.734
Dist. restrs. and SS energy: 1.319 (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: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -81.962617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.962617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.790090 (E_RNA)
where:
Base-Base interactions energy: -58.944
where: short stacking energy: -16.421
Base-Backbone interact. energy: -0.334
local terms energy: -32.512240
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -10.252
flat angles C4'-P-C4' energy: -10.292
flat angles P-C4'-P energy: -1.939
tors. eta vs tors. theta energy: 5.419
Dist. restrs. and SS energy: 9.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -226.836559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.836559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.918557 (E_RNA)
where:
Base-Base interactions energy: -156.774
where: short stacking energy: -64.687
Base-Backbone interact. energy: -0.821
local terms energy: -69.322860
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -10.718
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -16.146
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -229.569643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.570167 (E_RNA)
where:
Base-Base interactions energy: -151.101
where: short stacking energy: -63.657
Base-Backbone interact. energy: -0.520
local terms energy: -78.657043
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -14.860
tors. eta vs tors. theta energy: -16.126
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -186.896085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.896085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.299315 (E_RNA)
where:
Base-Base interactions energy: -122.586
where: short stacking energy: -44.743
Base-Backbone interact. energy: -0.272
local terms energy: -66.441756
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -5.809
tors. eta vs tors. theta energy: -10.995
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: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -220.154366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.344616 (E_RNA)
where:
Base-Base interactions energy: -145.092
where: short stacking energy: -58.858
Base-Backbone interact. energy: -0.419
local terms energy: -74.833591
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -12.698
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -15.947
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -170.856144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.856144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.226260 (E_RNA)
where:
Base-Base interactions energy: -118.312
where: short stacking energy: -54.561
Base-Backbone interact. energy: -0.099
local terms energy: -54.861228
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -9.601
flat angles P-C4'-P energy: -3.168
tors. eta vs tors. theta energy: -10.470
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -138.732134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.732134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.209273 (E_RNA)
where:
Base-Base interactions energy: -87.564
where: short stacking energy: -44.918
Base-Backbone interact. energy: -0.273
local terms energy: -55.711439
where:
bonds (distance) C4'-P energy: -9.265
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -5.891
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -154.847957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.847957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.579367 (E_RNA)
where:
Base-Base interactions energy: -103.703
where: short stacking energy: -45.666
Base-Backbone interact. energy: -0.131
local terms energy: -55.745524
where:
bonds (distance) C4'-P energy: -11.674
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -9.512
flat angles P-C4'-P energy: -6.441
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 4.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -75.465760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.465760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.088292 (E_RNA)
where:
Base-Base interactions energy: -38.308
where: short stacking energy: -10.721
Base-Backbone interact. energy: -0.889
local terms energy: -45.891321
where:
bonds (distance) C4'-P energy: -12.104
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -10.490
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -1.311
Dist. restrs. and SS energy: 9.623 (S_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: -227.215518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.722817 (E_RNA)
where:
Base-Base interactions energy: -147.498
where: short stacking energy: -61.534
Base-Backbone interact. energy: -0.610
local terms energy: -79.614631
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -13.935
flat angles C4'-P-C4' energy: -16.256
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -17.968
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -233.934842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.008031 (E_RNA)
where:
Base-Base interactions energy: -151.666
where: short stacking energy: -65.427
Base-Backbone interact. energy: -0.671
local terms energy: -81.671480
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -18.649
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -214.482473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.785667 (E_RNA)
where:
Base-Base interactions energy: -147.869
where: short stacking energy: -65.418
Base-Backbone interact. energy: -0.413
local terms energy: -66.503351
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -9.900
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -6.054
tors. eta vs tors. theta energy: -19.373
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -180.274958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.274958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.014871 (E_RNA)
where:
Base-Base interactions energy: -123.416
where: short stacking energy: -39.943
Base-Backbone interact. energy: -0.266
local terms energy: -59.333046
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -10.901
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -9.043
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -159.675504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.169122 (E_RNA)
where:
Base-Base interactions energy: -100.989
where: short stacking energy: -35.001
Base-Backbone interact. energy: -0.278
local terms energy: -61.902230
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -9.934
flat angles P-C4'-P energy: -9.775
tors. eta vs tors. theta energy: -8.858
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: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -162.751794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.925689 (E_RNA)
where:
Base-Base interactions energy: -103.395
where: short stacking energy: -45.426
Base-Backbone interact. energy: -1.696
local terms energy: -66.834328
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -12.475
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -10.922
Dist. restrs. and SS energy: 9.174 (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: 2
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -147.770445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.770445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.090819 (E_RNA)
where:
Base-Base interactions energy: -104.565
where: short stacking energy: -38.974
Base-Backbone interact. energy: 1.334
local terms energy: -47.859568
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -10.795
flat angles C4'-P-C4' energy: -11.273
flat angles P-C4'-P energy: -5.717
tors. eta vs tors. theta energy: -2.436
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -89.189435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.189435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.065751 (E_RNA)
where:
Base-Base interactions energy: -42.850
where: short stacking energy: -19.601
Base-Backbone interact. energy: -0.418
local terms energy: -57.797453
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -13.644
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -4.948
Dist. restrs. and SS energy: 11.876 (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: 75
Temperature: 0.900000
Total energy: -228.977810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.977810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.731286 (E_RNA)
where:
Base-Base interactions energy: -144.797
where: short stacking energy: -63.005
Base-Backbone interact. energy: -0.526
local terms energy: -85.288998
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -18.137
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -224.692554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.692554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.060621 (E_RNA)
where:
Base-Base interactions energy: -140.844
where: short stacking energy: -54.899
Base-Backbone interact. energy: -0.171
local terms energy: -84.051886
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -16.486
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -18.367
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -215.881880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.881880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.992762 (E_RNA)
where:
Base-Base interactions energy: -143.168
where: short stacking energy: -60.171
Base-Backbone interact. energy: -0.411
local terms energy: -72.413263
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -11.106
flat angles C4'-P-C4' energy: -15.561
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -17.122
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -186.318412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.318412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.989351 (E_RNA)
where:
Base-Base interactions energy: -117.581
where: short stacking energy: -47.477
Base-Backbone interact. energy: -0.522
local terms energy: -71.583428
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -17.813
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -10.499
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -181.666949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.925408 (E_RNA)
where:
Base-Base interactions energy: -114.965
where: short stacking energy: -41.237
Base-Backbone interact. energy: -0.173
local terms energy: -69.686370
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -17.799
flat angles P-C4'-P energy: -12.016
tors. eta vs tors. theta energy: -12.933
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -152.027147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.027147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.352483 (E_RNA)
where:
Base-Base interactions energy: -94.788
where: short stacking energy: -34.703
Base-Backbone interact. energy: -0.536
local terms energy: -60.028369
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -6.686
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -7.726
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -128.740987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.849968 (E_RNA)
where:
Base-Base interactions energy: -83.101
where: short stacking energy: -29.934
Base-Backbone interact. energy: -0.467
local terms energy: -51.411116
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -10.984
flat angles P-C4'-P energy: -4.635
tors. eta vs tors. theta energy: -5.493
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -95.982322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.093243 (E_RNA)
where:
Base-Base interactions energy: -63.918
where: short stacking energy: -25.062
Base-Backbone interact. energy: -0.548
local terms energy: -43.626750
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -9.591
flat angles C4'-P-C4' energy: -6.684
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -5.714
Dist. restrs. and SS energy: 12.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -239.386893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.516753 (E_RNA)
where:
Base-Base interactions energy: -156.881
where: short stacking energy: -71.481
Base-Backbone interact. energy: -0.235
local terms energy: -82.400551
where:
bonds (distance) C4'-P energy: -16.571
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -14.011
flat angles P-C4'-P energy: -16.016
tors. eta vs tors. theta energy: -18.037
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -232.597040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.597040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.925860 (E_RNA)
where:
Base-Base interactions energy: -157.679
where: short stacking energy: -64.736
Base-Backbone interact. energy: -0.419
local terms energy: -75.086223
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -14.693
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -193.518736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.115606 (E_RNA)
where:
Base-Base interactions energy: -123.495
where: short stacking energy: -49.293
Base-Backbone interact. energy: -0.349
local terms energy: -71.270871
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -13.353
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: 1
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -202.381015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.381015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.596612 (E_RNA)
where:
Base-Base interactions energy: -139.850
where: short stacking energy: -55.728
Base-Backbone interact. energy: -0.283
local terms energy: -62.463846
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -13.267
flat angles C4'-P-C4' energy: -8.667
flat angles P-C4'-P energy: -8.369
tors. eta vs tors. theta energy: -15.587
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -192.365711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.365711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.939064 (E_RNA)
where:
Base-Base interactions energy: -134.018
where: short stacking energy: -45.648
Base-Backbone interact. energy: -0.328
local terms energy: -59.104640
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -12.158
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -14.396
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -149.987264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.987264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.454217 (E_RNA)
where:
Base-Base interactions energy: -95.076
where: short stacking energy: -32.488
Base-Backbone interact. energy: -0.278
local terms energy: -59.100467
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -15.008
flat angles C4'-P-C4' energy: -14.591
flat angles P-C4'-P energy: -12.894
tors. eta vs tors. theta energy: -3.820
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -141.199547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.199547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.112673 (E_RNA)
where:
Base-Base interactions energy: -87.124
where: short stacking energy: -24.096
Base-Backbone interact. energy: -0.085
local terms energy: -58.903861
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -11.158
flat angles C4'-P-C4' energy: -14.303
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: 4.913 (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: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -84.827421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.827421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.329191 (E_RNA)
where:
Base-Base interactions energy: -53.644
where: short stacking energy: -23.066
Base-Backbone interact. energy: 4.483
local terms energy: -48.167729
where:
bonds (distance) C4'-P energy: -10.394
bonds (distance) P-C4' energy: -12.588
flat angles C4'-P-C4' energy: -13.292
flat angles P-C4'-P energy: -7.661
tors. eta vs tors. theta energy: -4.232
Dist. restrs. and SS energy: 12.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -238.855798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.855798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.862162 (E_RNA)
where:
Base-Base interactions energy: -154.944
where: short stacking energy: -64.362
Base-Backbone interact. energy: -0.337
local terms energy: -84.182066
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -11.969
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -18.945
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -225.674392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.674392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.178171 (E_RNA)
where:
Base-Base interactions energy: -146.379
where: short stacking energy: -58.400
Base-Backbone interact. energy: -0.570
local terms energy: -79.360285
where:
bonds (distance) C4'-P energy: -14.579
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -18.737
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -183.272808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.272808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.264441 (E_RNA)
where:
Base-Base interactions energy: -114.228
where: short stacking energy: -34.285
Base-Backbone interact. energy: -0.466
local terms energy: -70.570068
where:
bonds (distance) C4'-P energy: -17.193
bonds (distance) P-C4' energy: -18.019
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -9.398
tors. eta vs tors. theta energy: -9.460
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -201.587729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.587729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.521260 (E_RNA)
where:
Base-Base interactions energy: -130.883
where: short stacking energy: -49.181
Base-Backbone interact. energy: 0.299
local terms energy: -72.189334
where:
bonds (distance) C4'-P energy: -8.953
bonds (distance) P-C4' energy: -20.233
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -13.362
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -193.309280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.309280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.002808 (E_RNA)
where:
Base-Base interactions energy: -119.423
where: short stacking energy: -52.547
Base-Backbone interact. energy: -0.195
local terms energy: -74.385206
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -15.698
flat angles C4'-P-C4' energy: -15.548
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -15.114
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -142.329057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.329057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.901377 (E_RNA)
where:
Base-Base interactions energy: -94.752
where: short stacking energy: -36.964
Base-Backbone interact. energy: 1.735
local terms energy: -56.884808
where:
bonds (distance) C4'-P energy: -9.952
bonds (distance) P-C4' energy: -15.851
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -9.541
tors. eta vs tors. theta energy: -9.993
Dist. restrs. and SS energy: 7.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -149.324256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.324256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.418673 (E_RNA)
where:
Base-Base interactions energy: -100.380
where: short stacking energy: -46.313
Base-Backbone interact. energy: 0.775
local terms energy: -53.233075
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -11.517
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -8.445
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -116.751118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.751118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.911630 (E_RNA)
where:
Base-Base interactions energy: -80.445
where: short stacking energy: -23.638
Base-Backbone interact. energy: -0.321
local terms energy: -42.145703
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -9.016
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: 2.860
tors. eta vs tors. theta energy: -5.212
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -236.107736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.107736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.379024 (E_RNA)
where:
Base-Base interactions energy: -153.417
where: short stacking energy: -65.074
Base-Backbone interact. energy: 0.039
local terms energy: -83.000778
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -16.770
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -18.566
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -228.091193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.091193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.186973 (E_RNA)
where:
Base-Base interactions energy: -155.190
where: short stacking energy: -61.871
Base-Backbone interact. energy: -0.293
local terms energy: -73.704117
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -16.393
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: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -217.524968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.524968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.840763 (E_RNA)
where:
Base-Base interactions energy: -141.069
where: short stacking energy: -52.918
Base-Backbone interact. energy: -0.325
local terms energy: -76.446887
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -14.960
flat angles C4'-P-C4' energy: -18.677
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -18.226
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -174.937025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.937025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.123871 (E_RNA)
where:
Base-Base interactions energy: -110.351
where: short stacking energy: -38.623
Base-Backbone interact. energy: -0.306
local terms energy: -67.466465
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -12.873
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -8.948
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: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -146.284492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.284492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.064258 (E_RNA)
where:
Base-Base interactions energy: -97.617
where: short stacking energy: -35.491
Base-Backbone interact. energy: -0.394
local terms energy: -54.233363
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -13.161
flat angles P-C4'-P energy: -4.337
tors. eta vs tors. theta energy: -1.457
Dist. restrs. and SS energy: 5.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -181.158848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.158848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.661116 (E_RNA)
where:
Base-Base interactions energy: -118.147
where: short stacking energy: -43.153
Base-Backbone interact. energy: -0.546
local terms energy: -63.407459
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -10.034
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -10.166
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -148.534609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.702602 (E_RNA)
where:
Base-Base interactions energy: -100.639
where: short stacking energy: -40.260
Base-Backbone interact. energy: -0.049
local terms energy: -49.014810
where:
bonds (distance) C4'-P energy: -13.114
bonds (distance) P-C4' energy: -12.825
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -4.844
tors. eta vs tors. theta energy: -3.300
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -124.552294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.099458 (E_RNA)
where:
Base-Base interactions energy: -85.263
where: short stacking energy: -32.416
Base-Backbone interact. energy: 0.310
local terms energy: -48.444227
where:
bonds (distance) C4'-P energy: -7.991
bonds (distance) P-C4' energy: -13.155
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -6.949
tors. eta vs tors. theta energy: -5.269
Dist. restrs. and SS energy: 8.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -229.484847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.982224 (E_RNA)
where:
Base-Base interactions energy: -151.025
where: short stacking energy: -66.471
Base-Backbone interact. energy: -0.426
local terms energy: -78.703175
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -10.059
tors. eta vs tors. theta energy: -17.728
Dist. restrs. and SS energy: 0.497 (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: 4
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -223.437922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.437922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.018526 (E_RNA)
where:
Base-Base interactions energy: -149.862
where: short stacking energy: -61.165
Base-Backbone interact. energy: 0.317
local terms energy: -74.901468
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -14.400
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -222.215528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.215528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.175076 (E_RNA)
where:
Base-Base interactions energy: -148.594
where: short stacking energy: -59.120
Base-Backbone interact. energy: 0.525
local terms energy: -75.106748
where:
bonds (distance) C4'-P energy: -13.177
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -13.887
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -16.735
Dist. restrs. and SS energy: 0.960 (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: 5
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -168.340824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.424424 (E_RNA)
where:
Base-Base interactions energy: -112.554
where: short stacking energy: -37.074
Base-Backbone interact. energy: -0.269
local terms energy: -57.601536
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -9.456
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -7.079
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -176.681465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.339118 (E_RNA)
where:
Base-Base interactions energy: -119.276
where: short stacking energy: -43.258
Base-Backbone interact. energy: -0.330
local terms energy: -60.961373
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -13.568
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -7.117
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -174.297524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.297524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.396151 (E_RNA)
where:
Base-Base interactions energy: -119.634
where: short stacking energy: -51.868
Base-Backbone interact. energy: -0.327
local terms energy: -57.434984
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -14.434
flat angles C4'-P-C4' energy: -11.531
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -10.322
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -169.567687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.567687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.244707 (E_RNA)
where:
Base-Base interactions energy: -109.669
where: short stacking energy: -43.139
Base-Backbone interact. energy: -0.202
local terms energy: -62.028575
where:
bonds (distance) C4'-P energy: -14.565
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -13.378
flat angles P-C4'-P energy: -10.760
tors. eta vs tors. theta energy: -8.025
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -54.616846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.616846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.792493 (E_RNA)
where:
Base-Base interactions energy: -34.159
where: short stacking energy: -18.815
Base-Backbone interact. energy: 5.433
local terms energy: -39.066660
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -16.313
flat angles C4'-P-C4' energy: -9.215
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: 6.692
Dist. restrs. and SS energy: 13.176 (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: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -239.375215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.375215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.503105 (E_RNA)
where:
Base-Base interactions energy: -154.084
where: short stacking energy: -65.244
Base-Backbone interact. energy: -0.386
local terms energy: -85.179479
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -19.923
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -218.658952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.658952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.665716 (E_RNA)
where:
Base-Base interactions energy: -147.268
where: short stacking energy: -57.536
Base-Backbone interact. energy: -0.222
local terms energy: -71.175607
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -14.095
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: 3, replica: 8
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -217.623337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.623337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.643562 (E_RNA)
where:
Base-Base interactions energy: -141.679
where: short stacking energy: -55.363
Base-Backbone interact. energy: -0.104
local terms energy: -75.882113
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -16.703
flat angles P-C4'-P energy: -11.832
tors. eta vs tors. theta energy: -14.445
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -163.928267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.928267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.290660 (E_RNA)
where:
Base-Base interactions energy: -110.922
where: short stacking energy: -42.621
Base-Backbone interact. energy: -0.384
local terms energy: -54.984570
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -7.011
flat angles P-C4'-P energy: -6.470
tors. eta vs tors. theta energy: -10.965
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: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -175.498451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.473416 (E_RNA)
where:
Base-Base interactions energy: -116.603
where: short stacking energy: -44.427
Base-Backbone interact. energy: -0.354
local terms energy: -63.517059
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -13.496
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -10.557
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -182.554859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.554859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.483480 (E_RNA)
where:
Base-Base interactions energy: -125.394
where: short stacking energy: -50.942
Base-Backbone interact. energy: 0.007
local terms energy: -59.095901
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -9.697
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -8.614
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: 2
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -160.515472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.515472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.398790 (E_RNA)
where:
Base-Base interactions energy: -109.267
where: short stacking energy: -37.910
Base-Backbone interact. energy: -0.457
local terms energy: -54.675009
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -13.984
flat angles C4'-P-C4' energy: -10.666
flat angles P-C4'-P energy: -4.384
tors. eta vs tors. theta energy: -7.933
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: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -65.120668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.120668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.107350 (E_RNA)
where:
Base-Base interactions energy: -45.897
where: short stacking energy: -14.153
Base-Backbone interact. energy: -0.647
local terms energy: -28.784723
where:
bonds (distance) C4'-P energy: -7.843
bonds (distance) P-C4' energy: -12.188
flat angles C4'-P-C4' energy: -10.361
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: 6.597
Dist. restrs. and SS energy: 9.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -231.897632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.897632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.047799 (E_RNA)
where:
Base-Base interactions energy: -149.731
where: short stacking energy: -62.044
Base-Backbone interact. energy: -0.481
local terms energy: -81.836661
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -16.010
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -16.441
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -228.056944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.056944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.167700 (E_RNA)
where:
Base-Base interactions energy: -147.083
where: short stacking energy: -65.615
Base-Backbone interact. energy: -0.372
local terms energy: -81.873626
where:
bonds (distance) C4'-P energy: -17.201
bonds (distance) P-C4' energy: -14.362
flat angles C4'-P-C4' energy: -17.541
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -20.006
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -225.017210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.017210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.946868 (E_RNA)
where:
Base-Base interactions energy: -141.778
where: short stacking energy: -65.877
Base-Backbone interact. energy: -0.063
local terms energy: -84.313688
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -14.722
tors. eta vs tors. theta energy: -17.151
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -170.503549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.365731 (E_RNA)
where:
Base-Base interactions energy: -106.256
where: short stacking energy: -34.850
Base-Backbone interact. energy: -0.276
local terms energy: -66.852322
where:
bonds (distance) C4'-P energy: -12.157
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -10.471
tors. eta vs tors. theta energy: -9.304
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -149.888879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.914338 (E_RNA)
where:
Base-Base interactions energy: -93.267
where: short stacking energy: -37.333
Base-Backbone interact. energy: -0.160
local terms energy: -60.487455
where:
bonds (distance) C4'-P energy: -16.400
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: -7.024
tors. eta vs tors. theta energy: -5.734
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -179.028925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.380608 (E_RNA)
where:
Base-Base interactions energy: -119.732
where: short stacking energy: -48.931
Base-Backbone interact. energy: -0.495
local terms energy: -59.355280
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -12.559
flat angles C4'-P-C4' energy: -17.968
flat angles P-C4'-P energy: -4.888
tors. eta vs tors. theta energy: -8.006
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -126.132900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.132900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.970324 (E_RNA)
where:
Base-Base interactions energy: -91.208
where: short stacking energy: -29.540
Base-Backbone interact. energy: -0.204
local terms energy: -41.558587
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -11.453
flat angles C4'-P-C4' energy: -8.669
flat angles P-C4'-P energy: -7.590
tors. eta vs tors. theta energy: -1.400
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: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -61.466317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.466317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.544818 (E_RNA)
where:
Base-Base interactions energy: -34.747
where: short stacking energy: -13.330
Base-Backbone interact. energy: 0.422
local terms energy: -44.219415
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -10.618
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: 3.465
Dist. restrs. and SS energy: 17.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -230.132457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.210797 (E_RNA)
where:
Base-Base interactions energy: -150.394
where: short stacking energy: -65.228
Base-Backbone interact. energy: -0.286
local terms energy: -81.233965
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -17.362
flat angles C4'-P-C4' energy: -14.920
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -17.941
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -225.830193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.830193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.063666 (E_RNA)
where:
Base-Base interactions energy: -148.991
where: short stacking energy: -67.340
Base-Backbone interact. energy: -0.383
local terms energy: -76.689906
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -13.281
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -212.217516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.217516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.306355 (E_RNA)
where:
Base-Base interactions energy: -147.793
where: short stacking energy: -60.136
Base-Backbone interact. energy: -0.144
local terms energy: -64.369284
where:
bonds (distance) C4'-P energy: -4.613
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -13.619
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -181.286475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.286475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.163590 (E_RNA)
where:
Base-Base interactions energy: -121.407
where: short stacking energy: -48.734
Base-Backbone interact. energy: -0.631
local terms energy: -67.124996
where:
bonds (distance) C4'-P energy: -11.699
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -17.267
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -7.720
Dist. restrs. and SS energy: 7.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -188.413784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.413784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.728669 (E_RNA)
where:
Base-Base interactions energy: -127.373
where: short stacking energy: -46.423
Base-Backbone interact. energy: -0.684
local terms energy: -61.323711
where:
bonds (distance) C4'-P energy: -10.890
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -14.370
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -9.671
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -143.917751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.183995 (E_RNA)
where:
Base-Base interactions energy: -93.231
where: short stacking energy: -31.880
Base-Backbone interact. energy: -0.979
local terms energy: -55.974628
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -8.864
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -8.123
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -97.264280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.264280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.300948 (E_RNA)
where:
Base-Base interactions energy: -60.745
where: short stacking energy: -28.013
Base-Backbone interact. energy: -0.462
local terms energy: -46.134073
where:
bonds (distance) C4'-P energy: -4.934
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -16.038
flat angles P-C4'-P energy: -6.401
tors. eta vs tors. theta energy: -1.860
Dist. restrs. and SS energy: 10.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -125.597696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.235562 (E_RNA)
where:
Base-Base interactions energy: -87.394
where: short stacking energy: -37.875
Base-Backbone interact. energy: -0.453
local terms energy: -45.388850
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -10.154
flat angles C4'-P-C4' energy: -9.017
flat angles P-C4'-P energy: -5.272
tors. eta vs tors. theta energy: -5.364
Dist. restrs. and SS energy: 7.638 (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: 83
Temperature: 0.900000
Total energy: -232.268763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.268763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.421444 (E_RNA)
where:
Base-Base interactions energy: -152.147
where: short stacking energy: -66.398
Base-Backbone interact. energy: -0.173
local terms energy: -81.963944
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -17.418
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -222.496480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.496480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.604161 (E_RNA)
where:
Base-Base interactions energy: -140.848
where: short stacking energy: -54.731
Base-Backbone interact. energy: -0.390
local terms energy: -81.366630
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -9.376
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -16.615
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -218.305316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.305316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.630127 (E_RNA)
where:
Base-Base interactions energy: -152.424
where: short stacking energy: -68.292
Base-Backbone interact. energy: -0.390
local terms energy: -65.818315
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -13.276
flat angles C4'-P-C4' energy: -10.433
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -17.226
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -186.961217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.961217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.057165 (E_RNA)
where:
Base-Base interactions energy: -127.091
where: short stacking energy: -45.071
Base-Backbone interact. energy: -0.580
local terms energy: -60.852796
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -4.717
tors. eta vs tors. theta energy: -12.622
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -160.258255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.258255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.046922 (E_RNA)
where:
Base-Base interactions energy: -93.373
where: short stacking energy: -33.583
Base-Backbone interact. energy: -0.133
local terms energy: -69.541669
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -10.906
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -13.357
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -146.770196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.770196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.197451 (E_RNA)
where:
Base-Base interactions energy: -90.758
where: short stacking energy: -36.003
Base-Backbone interact. energy: -0.990
local terms energy: -59.450181
where:
bonds (distance) C4'-P energy: -13.613
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -14.937
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -6.400
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -116.629595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.831263 (E_RNA)
where:
Base-Base interactions energy: -73.624
where: short stacking energy: -22.466
Base-Backbone interact. energy: 1.251
local terms energy: -51.682372
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -3.297
tors. eta vs tors. theta energy: -3.637
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -114.685824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.685824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.146551 (E_RNA)
where:
Base-Base interactions energy: -78.928
where: short stacking energy: -36.200
Base-Backbone interact. energy: 0.148
local terms energy: -44.366365
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -12.223
flat angles C4'-P-C4' energy: -10.465
flat angles P-C4'-P energy: -3.155
tors. eta vs tors. theta energy: -0.107
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: 1, replica: 4
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -230.284032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.380399 (E_RNA)
where:
Base-Base interactions energy: -148.670
where: short stacking energy: -63.013
Base-Backbone interact. energy: -0.222
local terms energy: -83.424529
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -18.614
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -225.304832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.304832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.631657 (E_RNA)
where:
Base-Base interactions energy: -149.038
where: short stacking energy: -63.639
Base-Backbone interact. energy: 1.761
local terms energy: -78.354671
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -16.626
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -17.157
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -220.432002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.432002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.772142 (E_RNA)
where:
Base-Base interactions energy: -148.618
where: short stacking energy: -62.308
Base-Backbone interact. energy: -0.286
local terms energy: -71.868041
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -2.998
tors. eta vs tors. theta energy: -18.356
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: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -200.115872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.115872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.011599 (E_RNA)
where:
Base-Base interactions energy: -129.923
where: short stacking energy: -51.257
Base-Backbone interact. energy: -0.476
local terms energy: -71.496416
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -11.258
tors. eta vs tors. theta energy: -12.034
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -145.683749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.683749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.338096 (E_RNA)
where:
Base-Base interactions energy: -104.572
where: short stacking energy: -31.325
Base-Backbone interact. energy: -0.674
local terms energy: -43.091658
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -14.537
flat angles C4'-P-C4' energy: -7.158
flat angles P-C4'-P energy: -3.260
tors. eta vs tors. theta energy: -3.872
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: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -149.555353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.555353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.576916 (E_RNA)
where:
Base-Base interactions energy: -94.401
where: short stacking energy: -37.234
Base-Backbone interact. energy: -0.391
local terms energy: -58.785554
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -10.051
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -5.324
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -108.914424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.914424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.682078 (E_RNA)
where:
Base-Base interactions energy: -63.391
where: short stacking energy: -30.273
Base-Backbone interact. energy: -0.159
local terms energy: -56.132400
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -14.153
flat angles C4'-P-C4' energy: -14.018
flat angles P-C4'-P energy: -7.683
tors. eta vs tors. theta energy: -3.977
Dist. restrs. and SS energy: 10.768 (S_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: 84
Temperature: 1.350000
Total energy: -89.162944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.162944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.167064 (E_RNA)
where:
Base-Base interactions energy: -61.052
where: short stacking energy: -20.889
Base-Backbone interact. energy: -0.518
local terms energy: -35.748853
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -11.441
flat angles C4'-P-C4' energy: -0.903
flat angles P-C4'-P energy: -4.626
tors. eta vs tors. theta energy: -3.628
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -230.993406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.993406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.732243 (E_RNA)
where:
Base-Base interactions energy: -153.617
where: short stacking energy: -67.063
Base-Backbone interact. energy: -0.413
local terms energy: -78.175976
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -15.121
flat angles C4'-P-C4' energy: -18.629
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -16.388
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -233.066464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.220934 (E_RNA)
where:
Base-Base interactions energy: -154.708
where: short stacking energy: -62.254
Base-Backbone interact. energy: -0.470
local terms energy: -78.043462
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -12.963
flat angles C4'-P-C4' energy: -14.101
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -220.700125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.975510 (E_RNA)
where:
Base-Base interactions energy: -145.850
where: short stacking energy: -64.047
Base-Backbone interact. energy: -0.255
local terms energy: -74.871119
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -16.566
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -190.428061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.428061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.347559 (E_RNA)
where:
Base-Base interactions energy: -125.633
where: short stacking energy: -48.036
Base-Backbone interact. energy: -0.446
local terms energy: -66.960053
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -11.404
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -12.067
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -149.121114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.121114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.278446 (E_RNA)
where:
Base-Base interactions energy: -108.834
where: short stacking energy: -37.048
Base-Backbone interact. energy: -1.258
local terms energy: -50.186131
where:
bonds (distance) C4'-P energy: -12.948
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -8.482
tors. eta vs tors. theta energy: -3.547
Dist. restrs. and SS energy: 11.157 (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: 6
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -153.167663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.242519 (E_RNA)
where:
Base-Base interactions energy: -96.619
where: short stacking energy: -38.152
Base-Backbone interact. energy: 1.414
local terms energy: -62.036951
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -13.549
flat angles C4'-P-C4' energy: -8.892
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -10.484
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -131.796445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.796445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.096081 (E_RNA)
where:
Base-Base interactions energy: -84.222
where: short stacking energy: -32.324
Base-Backbone interact. energy: -0.274
local terms energy: -53.600670
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -12.303
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -6.357
tors. eta vs tors. theta energy: -4.273
Dist. restrs. and SS energy: 6.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -93.886535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.886535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.936913 (E_RNA)
where:
Base-Base interactions energy: -54.152
where: short stacking energy: -25.463
Base-Backbone interact. energy: -0.207
local terms energy: -49.978718
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -12.912
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -0.526
Dist. restrs. and SS energy: 10.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -231.454631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.454631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.642977 (E_RNA)
where:
Base-Base interactions energy: -153.959
where: short stacking energy: -66.321
Base-Backbone interact. energy: -0.401
local terms energy: -77.306312
where:
bonds (distance) C4'-P energy: -11.125
bonds (distance) P-C4' energy: -13.510
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -13.879
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -232.083336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.083336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.888105 (E_RNA)
where:
Base-Base interactions energy: -151.039
where: short stacking energy: -63.000
Base-Backbone interact. energy: -0.528
local terms energy: -82.072934
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -18.039
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -219.724841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.724841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.773583 (E_RNA)
where:
Base-Base interactions energy: -148.562
where: short stacking energy: -64.635
Base-Backbone interact. energy: 0.248
local terms energy: -72.350756
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -17.835
flat angles C4'-P-C4' energy: -11.981
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -18.520
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -180.173986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.468104 (E_RNA)
where:
Base-Base interactions energy: -118.251
where: short stacking energy: -44.946
Base-Backbone interact. energy: -0.645
local terms energy: -63.835360
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -14.131
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -154.002562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.287077 (E_RNA)
where:
Base-Base interactions energy: -101.625
where: short stacking energy: -40.395
Base-Backbone interact. energy: -0.426
local terms energy: -56.236104
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -7.039
tors. eta vs tors. theta energy: -9.698
Dist. restrs. and SS energy: 4.285 (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: 5
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -158.594652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.594652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.198852 (E_RNA)
where:
Base-Base interactions energy: -108.647
where: short stacking energy: -26.571
Base-Backbone interact. energy: -0.311
local terms energy: -53.240300
where:
bonds (distance) C4'-P energy: -13.593
bonds (distance) P-C4' energy: -11.797
flat angles C4'-P-C4' energy: -13.176
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -4.912
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -122.210651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.388032 (E_RNA)
where:
Base-Base interactions energy: -68.932
where: short stacking energy: -24.188
Base-Backbone interact. energy: -0.519
local terms energy: -60.552222
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -16.766
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -4.300
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -123.642727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.017499 (E_RNA)
where:
Base-Base interactions energy: -74.180
where: short stacking energy: -22.916
Base-Backbone interact. energy: 2.161
local terms energy: -53.998645
where:
bonds (distance) C4'-P energy: -11.346
bonds (distance) P-C4' energy: -13.462
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -8.139
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: 1, replica: 4
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -234.285730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.285730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.349862 (E_RNA)
where:
Base-Base interactions energy: -151.340
where: short stacking energy: -64.095
Base-Backbone interact. energy: -0.354
local terms energy: -82.655176
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -14.219
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -20.764
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -226.330114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.330114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.623369 (E_RNA)
where:
Base-Base interactions energy: -150.505
where: short stacking energy: -62.073
Base-Backbone interact. energy: -0.180
local terms energy: -75.938622
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -12.912
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -17.398
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -226.708258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.708258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.775529 (E_RNA)
where:
Base-Base interactions energy: -154.690
where: short stacking energy: -60.661
Base-Backbone interact. energy: -0.590
local terms energy: -72.143653
where:
bonds (distance) C4'-P energy: -11.980
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -12.765
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -19.110
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -184.097181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.097181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.546565 (E_RNA)
where:
Base-Base interactions energy: -119.496
where: short stacking energy: -40.469
Base-Backbone interact. energy: -0.509
local terms energy: -65.587931
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -9.283
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -10.597
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -165.696797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.696797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.531456 (E_RNA)
where:
Base-Base interactions energy: -111.535
where: short stacking energy: -42.245
Base-Backbone interact. energy: -0.294
local terms energy: -60.069148
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -14.052
flat angles C4'-P-C4' energy: -17.619
flat angles P-C4'-P energy: -2.910
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 5.835 (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: 87
Temperature: 1.221429
Total energy: -140.568610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.540505 (E_RNA)
where:
Base-Base interactions energy: -94.596
where: short stacking energy: -27.705
Base-Backbone interact. energy: 0.295
local terms energy: -51.239448
where:
bonds (distance) C4'-P energy: -10.164
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -6.298
tors. eta vs tors. theta energy: -1.671
Dist. restrs. and SS energy: 4.972 (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: 3
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -123.608064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.681485 (E_RNA)
where:
Base-Base interactions energy: -82.536
where: short stacking energy: -20.313
Base-Backbone interact. energy: -0.103
local terms energy: -47.042514
where:
bonds (distance) C4'-P energy: -13.727
bonds (distance) P-C4' energy: -11.085
flat angles C4'-P-C4' energy: -12.786
flat angles P-C4'-P energy: -6.554
tors. eta vs tors. theta energy: -2.891
Dist. restrs. and SS energy: 6.073 (S_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: 87
Temperature: 1.350000
Total energy: -115.451340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.451340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.309893 (E_RNA)
where:
Base-Base interactions energy: -73.828
where: short stacking energy: -26.261
Base-Backbone interact. energy: 0.791
local terms energy: -51.628435
where:
bonds (distance) C4'-P energy: -13.069
bonds (distance) P-C4' energy: -13.433
flat angles C4'-P-C4' energy: -12.431
flat angles P-C4'-P energy: -7.332
tors. eta vs tors. theta energy: -5.363
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -235.599676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.599676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.747168 (E_RNA)
where:
Base-Base interactions energy: -157.127
where: short stacking energy: -66.253
Base-Backbone interact. energy: -0.260
local terms energy: -78.430840
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -19.515
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -224.779589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.779589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.046905 (E_RNA)
where:
Base-Base interactions energy: -146.568
where: short stacking energy: -58.595
Base-Backbone interact. energy: -0.135
local terms energy: -78.344501
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -18.905
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -14.457
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -226.983755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.312843 (E_RNA)
where:
Base-Base interactions energy: -142.999
where: short stacking energy: -61.394
Base-Backbone interact. energy: -0.475
local terms energy: -83.838106
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -17.100
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -18.591
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -187.301452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.301452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.476658 (E_RNA)
where:
Base-Base interactions energy: -121.319
where: short stacking energy: -43.538
Base-Backbone interact. energy: -0.640
local terms energy: -66.518348
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -17.263
flat angles P-C4'-P energy: -9.517
tors. eta vs tors. theta energy: -10.446
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -153.758696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.758696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.397501 (E_RNA)
where:
Base-Base interactions energy: -109.462
where: short stacking energy: -31.843
Base-Backbone interact. energy: -0.759
local terms energy: -46.175939
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -13.196
flat angles C4'-P-C4' energy: -6.990
flat angles P-C4'-P energy: -0.935
tors. eta vs tors. theta energy: -8.039
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: 6, replica: 6
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -149.152700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.152700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.139394 (E_RNA)
where:
Base-Base interactions energy: -93.084
where: short stacking energy: -23.019
Base-Backbone interact. energy: -0.320
local terms energy: -61.736067
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -13.382
flat angles C4'-P-C4' energy: -12.082
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: -7.661
Dist. restrs. and SS energy: 5.987 (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: 1
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -133.454626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.454626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.123941 (E_RNA)
where:
Base-Base interactions energy: -80.889
where: short stacking energy: -44.587
Base-Backbone interact. energy: -0.536
local terms energy: -61.699543
where:
bonds (distance) C4'-P energy: -13.337
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -13.068
flat angles P-C4'-P energy: -4.243
tors. eta vs tors. theta energy: -12.846
Dist. restrs. and SS energy: 9.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -116.601094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.601094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.012572 (E_RNA)
where:
Base-Base interactions energy: -69.622
where: short stacking energy: -20.925
Base-Backbone interact. energy: -0.786
local terms energy: -53.730118
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -11.968
flat angles C4'-P-C4' energy: -14.660
flat angles P-C4'-P energy: -7.471
tors. eta vs tors. theta energy: -2.896
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -232.112347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.112347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.393705 (E_RNA)
where:
Base-Base interactions energy: -149.153
where: short stacking energy: -61.925
Base-Backbone interact. energy: -0.132
local terms energy: -83.108775
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -18.019
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: 7
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -223.052415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.226636 (E_RNA)
where:
Base-Base interactions energy: -148.297
where: short stacking energy: -63.142
Base-Backbone interact. energy: -0.280
local terms energy: -74.649939
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -14.674
flat angles C4'-P-C4' energy: -17.772
flat angles P-C4'-P energy: -8.377
tors. eta vs tors. theta energy: -16.758
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -210.907654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.907654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.110352 (E_RNA)
where:
Base-Base interactions energy: -136.475
where: short stacking energy: -55.483
Base-Backbone interact. energy: -0.007
local terms energy: -74.628418
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -15.041
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -143.776109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.776109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.670040 (E_RNA)
where:
Base-Base interactions energy: -92.684
where: short stacking energy: -35.734
Base-Backbone interact. energy: -0.687
local terms energy: -52.298874
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -8.885
flat angles P-C4'-P energy: -4.998
tors. eta vs tors. theta energy: -2.731
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -193.681588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.317693 (E_RNA)
where:
Base-Base interactions energy: -135.599
where: short stacking energy: -59.632
Base-Backbone interact. energy: -0.171
local terms energy: -58.547790
where:
bonds (distance) C4'-P energy: -12.632
bonds (distance) P-C4' energy: -9.945
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -10.485
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -149.796256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.796256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.292147 (E_RNA)
where:
Base-Base interactions energy: -99.827
where: short stacking energy: -35.254
Base-Backbone interact. energy: -0.401
local terms energy: -55.064790
where:
bonds (distance) C4'-P energy: -8.761
bonds (distance) P-C4' energy: -13.397
flat angles C4'-P-C4' energy: -16.251
flat angles P-C4'-P energy: -4.441
tors. eta vs tors. theta energy: -12.215
Dist. restrs. and SS energy: 5.496 (S_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: 89
Temperature: 1.285714
Total energy: -145.853487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.853487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.298683 (E_RNA)
where:
Base-Base interactions energy: -91.284
where: short stacking energy: -38.465
Base-Backbone interact. energy: 0.137
local terms energy: -60.151251
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -13.905
flat angles P-C4'-P energy: -8.528
tors. eta vs tors. theta energy: -7.690
Dist. restrs. and SS energy: 5.445 (S_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: 89
Temperature: 1.350000
Total energy: -117.243265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.243265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.138487 (E_RNA)
where:
Base-Base interactions energy: -67.943
where: short stacking energy: -27.892
Base-Backbone interact. energy: -0.723
local terms energy: -57.734157
where:
bonds (distance) C4'-P energy: -12.732
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -11.863
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -9.255
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -234.871808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.018550 (E_RNA)
where:
Base-Base interactions energy: -151.395
where: short stacking energy: -66.795
Base-Backbone interact. energy: -0.249
local terms energy: -83.378694
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -19.031
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -18.591
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -227.506821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.769402 (E_RNA)
where:
Base-Base interactions energy: -149.257
where: short stacking energy: -65.256
Base-Backbone interact. energy: -0.595
local terms energy: -77.917247
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -13.902
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -17.607
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -210.492418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.494735 (E_RNA)
where:
Base-Base interactions energy: -139.894
where: short stacking energy: -58.134
Base-Backbone interact. energy: 0.224
local terms energy: -71.823974
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -15.403
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -136.345561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.345561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.298991 (E_RNA)
where:
Base-Base interactions energy: -87.780
where: short stacking energy: -31.618
Base-Backbone interact. energy: -0.886
local terms energy: -52.632829
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -13.137
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: 2.280
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -181.472101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.865779 (E_RNA)
where:
Base-Base interactions energy: -124.523
where: short stacking energy: -52.224
Base-Backbone interact. energy: 0.305
local terms energy: -59.115109
where:
bonds (distance) C4'-P energy: -17.739
bonds (distance) P-C4' energy: -14.811
flat angles C4'-P-C4' energy: -9.698
flat angles P-C4'-P energy: -4.144
tors. eta vs tors. theta energy: -12.724
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -156.354196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.354196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.304866 (E_RNA)
where:
Base-Base interactions energy: -101.838
where: short stacking energy: -34.191
Base-Backbone interact. energy: -0.729
local terms energy: -59.737299
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -15.072
flat angles C4'-P-C4' energy: -10.812
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -10.326
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -124.447281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.622566 (E_RNA)
where:
Base-Base interactions energy: -81.211
where: short stacking energy: -28.916
Base-Backbone interact. energy: -0.088
local terms energy: -49.138639
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -13.804
flat angles C4'-P-C4' energy: -8.876
flat angles P-C4'-P energy: -10.190
tors. eta vs tors. theta energy: -3.665
Dist. restrs. and SS energy: 5.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -121.295311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.295311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.908790 (E_RNA)
where:
Base-Base interactions energy: -72.698
where: short stacking energy: -37.655
Base-Backbone interact. energy: -0.437
local terms energy: -59.874326
where:
bonds (distance) C4'-P energy: -8.382
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -18.137
flat angles P-C4'-P energy: -8.472
tors. eta vs tors. theta energy: -5.717
Dist. restrs. and SS energy: 11.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -244.291975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.291975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.330895 (E_RNA)
where:
Base-Base interactions energy: -166.920
where: short stacking energy: -72.718
Base-Backbone interact. energy: -0.176
local terms energy: -77.592072
where:
bonds (distance) C4'-P energy: -11.148
bonds (distance) P-C4' energy: -19.209
flat angles C4'-P-C4' energy: -11.095
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -22.549
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -226.024156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.024156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.934094 (E_RNA)
where:
Base-Base interactions energy: -149.796
where: short stacking energy: -62.072
Base-Backbone interact. energy: -0.329
local terms energy: -76.809112
where:
bonds (distance) C4'-P energy: -13.161
bonds (distance) P-C4' energy: -13.463
flat angles C4'-P-C4' energy: -17.272
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -17.810
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: 8
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -209.996128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.996128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.294916 (E_RNA)
where:
Base-Base interactions energy: -143.078
where: short stacking energy: -56.263
Base-Backbone interact. energy: -0.218
local terms energy: -66.998472
where:
bonds (distance) C4'-P energy: -10.747
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -13.607
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -12.741
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: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -193.170300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.170300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.990333 (E_RNA)
where:
Base-Base interactions energy: -127.705
where: short stacking energy: -51.168
Base-Backbone interact. energy: -0.586
local terms energy: -66.699035
where:
bonds (distance) C4'-P energy: -10.234
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -12.503
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -10.854
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: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -135.657835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.657835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.527671 (E_RNA)
where:
Base-Base interactions energy: -85.296
where: short stacking energy: -27.260
Base-Backbone interact. energy: -0.198
local terms energy: -53.033774
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -9.284
flat angles C4'-P-C4' energy: -14.411
flat angles P-C4'-P energy: -7.369
tors. eta vs tors. theta energy: -5.293
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: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -157.509354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.509354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.856705 (E_RNA)
where:
Base-Base interactions energy: -101.381
where: short stacking energy: -34.406
Base-Backbone interact. energy: 1.025
local terms energy: -59.500816
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -14.916
flat angles C4'-P-C4' energy: -10.026
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -8.000
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: 7, replica: 1
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -159.002522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.888119 (E_RNA)
where:
Base-Base interactions energy: -101.959
where: short stacking energy: -40.026
Base-Backbone interact. energy: -0.030
local terms energy: -60.042831
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -11.782
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -4.050
tors. eta vs tors. theta energy: -9.194
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -82.313582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.313582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.712550 (E_RNA)
where:
Base-Base interactions energy: -52.250
where: short stacking energy: -24.406
Base-Backbone interact. energy: -0.532
local terms energy: -43.064489
where:
bonds (distance) C4'-P energy: -12.349
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -11.843
flat angles P-C4'-P energy: -0.466
tors. eta vs tors. theta energy: -2.461
Dist. restrs. and SS energy: 12.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -235.824925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.083878 (E_RNA)
where:
Base-Base interactions energy: -161.956
where: short stacking energy: -74.898
Base-Backbone interact. energy: 0.530
local terms energy: -77.772585
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -14.904
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -20.301
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -238.521242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.521242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.726907 (E_RNA)
where:
Base-Base interactions energy: -155.028
where: short stacking energy: -68.392
Base-Backbone interact. energy: -0.142
local terms energy: -83.557331
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -19.322
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -210.961869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.044992 (E_RNA)
where:
Base-Base interactions energy: -143.833
where: short stacking energy: -60.355
Base-Backbone interact. energy: -0.361
local terms energy: -66.851670
where:
bonds (distance) C4'-P energy: -9.970
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -14.509
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -14.654
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -192.675375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.675375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.386386 (E_RNA)
where:
Base-Base interactions energy: -126.065
where: short stacking energy: -48.478
Base-Backbone interact. energy: -0.621
local terms energy: -69.101796
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -8.510
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -176.063039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.063039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.086355 (E_RNA)
where:
Base-Base interactions energy: -112.275
where: short stacking energy: -49.804
Base-Backbone interact. energy: -0.544
local terms energy: -64.266674
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -12.344
flat angles C4'-P-C4' energy: -9.084
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -14.146
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: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -150.945783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.945783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.099559 (E_RNA)
where:
Base-Base interactions energy: -86.765
where: short stacking energy: -36.191
Base-Backbone interact. energy: -0.545
local terms energy: -66.789624
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -15.544
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -11.904
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: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -174.852767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.621176 (E_RNA)
where:
Base-Base interactions energy: -113.817
where: short stacking energy: -50.992
Base-Backbone interact. energy: 1.935
local terms energy: -65.739591
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -14.349
flat angles C4'-P-C4' energy: -15.578
flat angles P-C4'-P energy: -10.566
tors. eta vs tors. theta energy: -12.117
Dist. restrs. and SS energy: 2.768 (S_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: 92
Temperature: 1.350000
Total energy: -60.645049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.645049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.066420 (E_RNA)
where:
Base-Base interactions energy: -32.014
where: short stacking energy: -20.387
Base-Backbone interact. energy: -0.739
local terms energy: -45.313450
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -14.772
flat angles C4'-P-C4' energy: -10.320
flat angles P-C4'-P energy: -8.033
tors. eta vs tors. theta energy: 0.838
Dist. restrs. and SS energy: 17.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -225.273631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.873135 (E_RNA)
where:
Base-Base interactions energy: -135.213
where: short stacking energy: -58.565
Base-Backbone interact. energy: -0.425
local terms energy: -90.235477
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -18.582
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -19.414
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: 8
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -208.834153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.834153 (E_RNA)
where:
Base-Base interactions energy: -142.641
where: short stacking energy: -52.195
Base-Backbone interact. energy: -0.486
local terms energy: -66.646383
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -11.960
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -226.646408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.009773 (E_RNA)
where:
Base-Base interactions energy: -146.709
where: short stacking energy: -62.853
Base-Backbone interact. energy: -0.077
local terms energy: -80.223289
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -17.909
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -16.822
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -198.696470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.175694 (E_RNA)
where:
Base-Base interactions energy: -135.182
where: short stacking energy: -57.815
Base-Backbone interact. energy: -0.667
local terms energy: -66.327084
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -174.306122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.306122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.213703 (E_RNA)
where:
Base-Base interactions energy: -116.603
where: short stacking energy: -43.754
Base-Backbone interact. energy: -0.725
local terms energy: -62.171039
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -15.692
flat angles C4'-P-C4' energy: -10.724
flat angles P-C4'-P energy: -8.173
tors. eta vs tors. theta energy: -11.119
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -200.351078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.351078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.290649 (E_RNA)
where:
Base-Base interactions energy: -127.534
where: short stacking energy: -49.467
Base-Backbone interact. energy: -0.471
local terms energy: -73.286463
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -15.592
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -12.680
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: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -133.902789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.902789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.651817 (E_RNA)
where:
Base-Base interactions energy: -76.672
where: short stacking energy: -22.602
Base-Backbone interact. energy: -0.952
local terms energy: -58.028353
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -12.385
flat angles C4'-P-C4' energy: -16.048
flat angles P-C4'-P energy: -8.486
tors. eta vs tors. theta energy: -5.486
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: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -77.706698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.706698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.898205 (E_RNA)
where:
Base-Base interactions energy: -45.259
where: short stacking energy: -17.338
Base-Backbone interact. energy: -0.509
local terms energy: -42.130466
where:
bonds (distance) C4'-P energy: -10.419
bonds (distance) P-C4' energy: -13.520
flat angles C4'-P-C4' energy: -9.271
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: 2.405
Dist. restrs. and SS energy: 10.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -233.553657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.553657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.788860 (E_RNA)
where:
Base-Base interactions energy: -154.038
where: short stacking energy: -70.243
Base-Backbone interact. energy: -0.006
local terms energy: -79.744438
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -20.203
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -220.344717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.344717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.623083 (E_RNA)
where:
Base-Base interactions energy: -141.597
where: short stacking energy: -57.402
Base-Backbone interact. energy: -0.043
local terms energy: -79.049709
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -12.019
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -225.894134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.931680 (E_RNA)
where:
Base-Base interactions energy: -149.954
where: short stacking energy: -63.614
Base-Backbone interact. energy: -0.021
local terms energy: -75.955864
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -18.254
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -7.876
tors. eta vs tors. theta energy: -17.736
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -183.272102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.272102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.079194 (E_RNA)
where:
Base-Base interactions energy: -119.091
where: short stacking energy: -44.078
Base-Backbone interact. energy: 0.300
local terms energy: -65.703499
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -15.859
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -5.768
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -186.489543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.345311 (E_RNA)
where:
Base-Base interactions energy: -126.242
where: short stacking energy: -46.585
Base-Backbone interact. energy: -0.029
local terms energy: -62.074211
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -164.586751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.586751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.111846 (E_RNA)
where:
Base-Base interactions energy: -110.187
where: short stacking energy: -45.273
Base-Backbone interact. energy: -0.247
local terms energy: -55.677415
where:
bonds (distance) C4'-P energy: -9.282
bonds (distance) P-C4' energy: -13.468
flat angles C4'-P-C4' energy: -14.144
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -14.269
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: 7, replica: 3
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -116.628081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.628081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.983372 (E_RNA)
where:
Base-Base interactions energy: -66.682
where: short stacking energy: -19.830
Base-Backbone interact. energy: -0.510
local terms energy: -57.791867
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -11.983
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -6.366
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -130.994940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.164104 (E_RNA)
where:
Base-Base interactions energy: -79.177
where: short stacking energy: -34.493
Base-Backbone interact. energy: -0.704
local terms energy: -55.283029
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -11.681
flat angles P-C4'-P energy: -8.959
tors. eta vs tors. theta energy: -3.797
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -234.064379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.441412 (E_RNA)
where:
Base-Base interactions energy: -149.783
where: short stacking energy: -63.406
Base-Backbone interact. energy: -0.428
local terms energy: -84.230393
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -17.786
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -223.536219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.536219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.101311 (E_RNA)
where:
Base-Base interactions energy: -146.499
where: short stacking energy: -59.895
Base-Backbone interact. energy: -0.077
local terms energy: -77.525939
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -17.605
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -231.750277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.750277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.052498 (E_RNA)
where:
Base-Base interactions energy: -149.185
where: short stacking energy: -66.555
Base-Backbone interact. energy: -0.177
local terms energy: -83.021932
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -13.959
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -21.870
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -196.025785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.025785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.192827 (E_RNA)
where:
Base-Base interactions energy: -133.615
where: short stacking energy: -47.371
Base-Backbone interact. energy: 1.926
local terms energy: -64.503038
where:
bonds (distance) C4'-P energy: -11.559
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -10.961
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -167.770072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.770072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.753758 (E_RNA)
where:
Base-Base interactions energy: -104.386
where: short stacking energy: -39.072
Base-Backbone interact. energy: -0.472
local terms energy: -65.309050
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -8.101
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -5.111
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -173.650652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.650652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.121897 (E_RNA)
where:
Base-Base interactions energy: -113.156
where: short stacking energy: -44.251
Base-Backbone interact. energy: -0.666
local terms energy: -63.299438
where:
bonds (distance) C4'-P energy: -15.839
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -11.400
flat angles P-C4'-P energy: -6.465
tors. eta vs tors. theta energy: -15.325
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -132.496336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.496336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.592617 (E_RNA)
where:
Base-Base interactions energy: -81.764
where: short stacking energy: -22.211
Base-Backbone interact. energy: 1.838
local terms energy: -57.666608
where:
bonds (distance) C4'-P energy: -18.223
bonds (distance) P-C4' energy: -13.519
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -3.425
tors. eta vs tors. theta energy: -6.945
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: 8, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -133.164212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.031261 (E_RNA)
where:
Base-Base interactions energy: -76.963
where: short stacking energy: -19.503
Base-Backbone interact. energy: -0.857
local terms energy: -58.211134
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -4.181
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -6.748
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -226.179056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.479506 (E_RNA)
where:
Base-Base interactions energy: -154.390
where: short stacking energy: -64.258
Base-Backbone interact. energy: -0.339
local terms energy: -71.750918
where:
bonds (distance) C4'-P energy: -11.585
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -15.360
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: 8
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -207.859604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.859604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.564981 (E_RNA)
where:
Base-Base interactions energy: -134.459
where: short stacking energy: -53.331
Base-Backbone interact. energy: -0.173
local terms energy: -75.387857
where:
bonds (distance) C4'-P energy: -13.048
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -12.337
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -225.816130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.816130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.319006 (E_RNA)
where:
Base-Base interactions energy: -148.889
where: short stacking energy: -61.693
Base-Backbone interact. energy: -0.082
local terms energy: -79.066431
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -12.806
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -21.190
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -196.114819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.114819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.595441 (E_RNA)
where:
Base-Base interactions energy: -123.511
where: short stacking energy: -45.911
Base-Backbone interact. energy: -0.618
local terms energy: -72.466937
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -16.752
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -180.890900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.890900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.072145 (E_RNA)
where:
Base-Base interactions energy: -111.206
where: short stacking energy: -50.588
Base-Backbone interact. energy: -0.537
local terms energy: -77.328860
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -13.520
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -17.707
Dist. restrs. and SS energy: 8.181 (S_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: 96
Temperature: 1.221429
Total energy: -180.279984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.543066 (E_RNA)
where:
Base-Base interactions energy: -117.211
where: short stacking energy: -43.135
Base-Backbone interact. energy: 0.538
local terms energy: -64.983219
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -12.941
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -152.314715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.314715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.643643 (E_RNA)
where:
Base-Base interactions energy: -100.700
where: short stacking energy: -35.514
Base-Backbone interact. energy: -0.808
local terms energy: -56.691011
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -11.874
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -8.298
tors. eta vs tors. theta energy: -6.080
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -120.126273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.368850 (E_RNA)
where:
Base-Base interactions energy: -73.662
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.477
local terms energy: -53.229657
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -15.154
flat angles C4'-P-C4' energy: -10.003
flat angles P-C4'-P energy: -6.939
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: 7.243 (S_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: -238.351276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.351276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.651497 (E_RNA)
where:
Base-Base interactions energy: -154.212
where: short stacking energy: -67.420
Base-Backbone interact. energy: 0.505
local terms energy: -84.944418
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -15.432
flat angles C4'-P-C4' energy: -19.024
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -18.125
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: 4
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -224.004588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.004588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.050448 (E_RNA)
where:
Base-Base interactions energy: -155.198
where: short stacking energy: -69.465
Base-Backbone interact. energy: -0.299
local terms energy: -69.760662
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -16.529
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -3.975
tors. eta vs tors. theta energy: -18.269
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -216.131063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.131063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.345758 (E_RNA)
where:
Base-Base interactions energy: -138.947
where: short stacking energy: -57.065
Base-Backbone interact. energy: -0.179
local terms energy: -77.220216
where:
bonds (distance) C4'-P energy: -10.848
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -19.070
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -17.202
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -194.210817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.814320 (E_RNA)
where:
Base-Base interactions energy: -130.374
where: short stacking energy: -47.753
Base-Backbone interact. energy: 1.374
local terms energy: -65.813963
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -8.122
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: 97
Temperature: 1.157143
Total energy: -170.794887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.222132 (E_RNA)
where:
Base-Base interactions energy: -114.091
where: short stacking energy: -56.165
Base-Backbone interact. energy: -0.495
local terms energy: -65.636031
where:
bonds (distance) C4'-P energy: -11.673
bonds (distance) P-C4' energy: -14.188
flat angles C4'-P-C4' energy: -13.451
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -12.668
Dist. restrs. and SS energy: 9.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -168.664864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.664864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.366685 (E_RNA)
where:
Base-Base interactions energy: -115.816
where: short stacking energy: -43.101
Base-Backbone interact. energy: -0.050
local terms energy: -54.123874
where:
bonds (distance) C4'-P energy: -11.294
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -2.094
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -9.665
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -160.866511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.866511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.409867 (E_RNA)
where:
Base-Base interactions energy: -107.778
where: short stacking energy: -40.730
Base-Backbone interact. energy: -0.803
local terms energy: -55.828008
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -10.054
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -5.611
Dist. restrs. and SS energy: 3.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -124.933711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.933711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.328342 (E_RNA)
where:
Base-Base interactions energy: -75.104
where: short stacking energy: -32.687
Base-Backbone interact. energy: -0.287
local terms energy: -58.937622
where:
bonds (distance) C4'-P energy: -10.794
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -10.113
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -6.712
Dist. restrs. and SS energy: 9.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -233.811416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.173118 (E_RNA)
where:
Base-Base interactions energy: -147.243
where: short stacking energy: -63.960
Base-Backbone interact. energy: -0.478
local terms energy: -86.902273
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -18.923
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -228.934285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.632448 (E_RNA)
where:
Base-Base interactions energy: -151.683
where: short stacking energy: -61.593
Base-Backbone interact. energy: 2.057
local terms energy: -80.183219
where:
bonds (distance) C4'-P energy: -10.621
bonds (distance) P-C4' energy: -16.789
flat angles C4'-P-C4' energy: -15.835
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -196.512730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.512730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.756142 (E_RNA)
where:
Base-Base interactions energy: -133.255
where: short stacking energy: -44.407
Base-Backbone interact. energy: -0.179
local terms energy: -63.322184
where:
bonds (distance) C4'-P energy: -9.709
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -10.885
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -220.004893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.004893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.192858 (E_RNA)
where:
Base-Base interactions energy: -149.632
where: short stacking energy: -64.499
Base-Backbone interact. energy: -0.195
local terms energy: -70.365683
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -13.462
flat angles C4'-P-C4' energy: -16.782
flat angles P-C4'-P energy: -6.065
tors. eta vs tors. theta energy: -17.627
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -158.027050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.801000 (E_RNA)
where:
Base-Base interactions energy: -99.387
where: short stacking energy: -40.112
Base-Backbone interact. energy: 0.804
local terms energy: -64.217564
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -12.351
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -8.816
Dist. restrs. and SS energy: 4.774 (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: 6
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -179.754506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.754506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.547166 (E_RNA)
where:
Base-Base interactions energy: -113.326
where: short stacking energy: -46.073
Base-Backbone interact. energy: -0.585
local terms energy: -69.635813
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -6.043
tors. eta vs tors. theta energy: -15.880
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -154.410491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.410491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.522753 (E_RNA)
where:
Base-Base interactions energy: -106.204
where: short stacking energy: -40.253
Base-Backbone interact. energy: -0.844
local terms energy: -52.474342
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -12.969
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -4.316
tors. eta vs tors. theta energy: -4.018
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -104.155785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.155785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.068665 (E_RNA)
where:
Base-Base interactions energy: -51.545
where: short stacking energy: -22.572
Base-Backbone interact. energy: -0.168
local terms energy: -62.355717
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -16.334
flat angles P-C4'-P energy: -7.805
tors. eta vs tors. theta energy: -1.289
Dist. restrs. and SS energy: 9.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -238.608274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.608274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.896626 (E_RNA)
where:
Base-Base interactions energy: -154.477
where: short stacking energy: -62.165
Base-Backbone interact. energy: -0.084
local terms energy: -84.969733
where:
bonds (distance) C4'-P energy: -15.003
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -20.459
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -212.402380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.515524 (E_RNA)
where:
Base-Base interactions energy: -153.656
where: short stacking energy: -61.911
Base-Backbone interact. energy: -0.479
local terms energy: -59.192571
where:
bonds (distance) C4'-P energy: -12.008
bonds (distance) P-C4' energy: -13.792
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -0.577
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -227.827150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.827150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.096076 (E_RNA)
where:
Base-Base interactions energy: -141.058
where: short stacking energy: -60.717
Base-Backbone interact. energy: -0.892
local terms energy: -86.146353
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -19.567
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -184.150401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.150401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.665690 (E_RNA)
where:
Base-Base interactions energy: -119.879
where: short stacking energy: -43.848
Base-Backbone interact. energy: 0.441
local terms energy: -65.656254
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -6.848
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -11.853
Dist. restrs. and SS energy: 0.515 (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: 8
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -192.000108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.000108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.917457 (E_RNA)
where:
Base-Base interactions energy: -118.748
where: short stacking energy: -50.705
Base-Backbone interact. energy: -0.244
local terms energy: -74.924904
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -15.583
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: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -188.977760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.977760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.153309 (E_RNA)
where:
Base-Base interactions energy: -128.148
where: short stacking energy: -52.573
Base-Backbone interact. energy: -0.331
local terms energy: -63.673413
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -12.827
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -13.702
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -153.705209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.705209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.772047 (E_RNA)
where:
Base-Base interactions energy: -103.389
where: short stacking energy: -35.965
Base-Backbone interact. energy: -0.540
local terms energy: -50.869880
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -13.787
flat angles P-C4'-P energy: -5.509
tors. eta vs tors. theta energy: -5.511
Dist. restrs. and SS energy: 1.067 (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: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -111.139014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.139014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.492601 (E_RNA)
where:
Base-Base interactions energy: -70.998
where: short stacking energy: -22.858
Base-Backbone interact. energy: 1.826
local terms energy: -50.321022
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -11.505
flat angles C4'-P-C4' energy: -9.818
flat angles P-C4'-P energy: -7.864
tors. eta vs tors. theta energy: -2.973
Dist. restrs. and SS energy: 8.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -239.654332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.654332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.984333 (E_RNA)
where:
Base-Base interactions energy: -155.650
where: short stacking energy: -69.334
Base-Backbone interact. energy: -0.250
local terms energy: -84.193607
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -19.876
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -216.685929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.792245 (E_RNA)
where:
Base-Base interactions energy: -144.869
where: short stacking energy: -56.871
Base-Backbone interact. energy: -0.201
local terms energy: -71.742751
where:
bonds (distance) C4'-P energy: -13.359
bonds (distance) P-C4' energy: -14.387
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -12.928
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -227.062879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.561748 (E_RNA)
where:
Base-Base interactions energy: -153.230
where: short stacking energy: -66.332
Base-Backbone interact. energy: 0.493
local terms energy: -74.824784
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -10.188
flat angles C4'-P-C4' energy: -15.589
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -20.157
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: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -194.493448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.493448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.143805 (E_RNA)
where:
Base-Base interactions energy: -130.553
where: short stacking energy: -58.244
Base-Backbone interact. energy: 1.740
local terms energy: -71.333339
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -14.033
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -11.398
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -189.916505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.916505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.676198 (E_RNA)
where:
Base-Base interactions energy: -132.491
where: short stacking energy: -50.068
Base-Backbone interact. energy: -0.244
local terms energy: -59.286404
where:
bonds (distance) C4'-P energy: -13.752
bonds (distance) P-C4' energy: -13.241
flat angles C4'-P-C4' energy: -8.395
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -13.120
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -169.564601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.564601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.052954 (E_RNA)
where:
Base-Base interactions energy: -107.971
where: short stacking energy: -40.927
Base-Backbone interact. energy: 0.708
local terms energy: -65.790423
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -13.710
flat angles C4'-P-C4' energy: -13.061
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -12.029
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -157.693844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.949049 (E_RNA)
where:
Base-Base interactions energy: -106.353
where: short stacking energy: -40.140
Base-Backbone interact. energy: -1.001
local terms energy: -53.594931
where:
bonds (distance) C4'-P energy: -5.675
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -12.873
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -6.750
Dist. restrs. and SS energy: 3.255 (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: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -101.868797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.269079 (E_RNA)
where:
Base-Base interactions energy: -53.794
where: short stacking energy: -25.203
Base-Backbone interact. energy: 2.033
local terms energy: -62.604318
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -9.041
tors. eta vs tors. theta energy: -4.752
Dist. restrs. and SS energy: 12.400 (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: 101
Temperature: 0.900000
Total energy: -232.447706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.447706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.477562 (E_RNA)
where:
Base-Base interactions energy: -152.348
where: short stacking energy: -68.877
Base-Backbone interact. energy: -0.073
local terms energy: -80.885521
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -15.687
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -19.916
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -228.093582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.093582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.500024 (E_RNA)
where:
Base-Base interactions energy: -143.786
where: short stacking energy: -56.890
Base-Backbone interact. energy: 0.181
local terms energy: -84.894440
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -19.068
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: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -214.028745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.028745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.251041 (E_RNA)
where:
Base-Base interactions energy: -143.872
where: short stacking energy: -57.314
Base-Backbone interact. energy: -0.237
local terms energy: -70.411238
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -12.742
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -204.486293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.486293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.688969 (E_RNA)
where:
Base-Base interactions energy: -136.308
where: short stacking energy: -55.824
Base-Backbone interact. energy: -0.256
local terms energy: -68.652565
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -11.448
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -182.265405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.265405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.664670 (E_RNA)
where:
Base-Base interactions energy: -116.602
where: short stacking energy: -44.098
Base-Backbone interact. energy: -0.372
local terms energy: -66.690490
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -11.707
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -13.116
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: 5
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -150.829957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.829957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.770331 (E_RNA)
where:
Base-Base interactions energy: -100.506
where: short stacking energy: -32.503
Base-Backbone interact. energy: -1.152
local terms energy: -53.112179
where:
bonds (distance) C4'-P energy: -14.394
bonds (distance) P-C4' energy: -12.839
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -5.030
tors. eta vs tors. theta energy: -4.357
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: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -152.883499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.883499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.906484 (E_RNA)
where:
Base-Base interactions energy: -100.543
where: short stacking energy: -39.192
Base-Backbone interact. energy: -0.460
local terms energy: -55.904253
where:
bonds (distance) C4'-P energy: -14.220
bonds (distance) P-C4' energy: -14.214
flat angles C4'-P-C4' energy: -8.934
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -9.764
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -127.162402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.162402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.949335 (E_RNA)
where:
Base-Base interactions energy: -79.780
where: short stacking energy: -29.312
Base-Backbone interact. energy: -0.503
local terms energy: -54.897530
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -9.793
flat angles P-C4'-P energy: -6.521
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 7.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -237.547802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.957608 (E_RNA)
where:
Base-Base interactions energy: -156.556
where: short stacking energy: -70.705
Base-Backbone interact. energy: -0.038
local terms energy: -83.024979
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -19.346
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -232.318557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.318557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.912802 (E_RNA)
where:
Base-Base interactions energy: -149.936
where: short stacking energy: -60.741
Base-Backbone interact. energy: -0.426
local terms energy: -82.550030
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -19.620
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: 3, replica: 8
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -214.048247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.048247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.220604 (E_RNA)
where:
Base-Base interactions energy: -140.397
where: short stacking energy: -56.825
Base-Backbone interact. energy: -0.137
local terms energy: -74.469938
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -13.145
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -14.892
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -191.596311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.596311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.225434 (E_RNA)
where:
Base-Base interactions energy: -128.560
where: short stacking energy: -42.213
Base-Backbone interact. energy: -0.147
local terms energy: -65.205897
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -12.912
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -157.026121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.655014 (E_RNA)
where:
Base-Base interactions energy: -103.196
where: short stacking energy: -37.322
Base-Backbone interact. energy: -0.708
local terms energy: -58.229908
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -11.561
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -6.191
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -157.072787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.072787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.063922 (E_RNA)
where:
Base-Base interactions energy: -100.942
where: short stacking energy: -32.658
Base-Backbone interact. energy: 1.901
local terms energy: -60.023480
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -13.598
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -8.075
tors. eta vs tors. theta energy: -7.824
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -134.666633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.666633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.947644 (E_RNA)
where:
Base-Base interactions energy: -93.147
where: short stacking energy: -30.472
Base-Backbone interact. energy: -0.506
local terms energy: -46.293991
where:
bonds (distance) C4'-P energy: -6.957
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: 3.800
tors. eta vs tors. theta energy: -12.483
Dist. restrs. and SS energy: 5.281 (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: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -124.481379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.481379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.348309 (E_RNA)
where:
Base-Base interactions energy: -87.319
where: short stacking energy: -39.125
Base-Backbone interact. energy: -0.468
local terms energy: -44.561647
where:
bonds (distance) C4'-P energy: -10.517
bonds (distance) P-C4' energy: -12.782
flat angles C4'-P-C4' energy: -6.730
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -5.618
Dist. restrs. and SS energy: 7.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -240.345656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.881261 (E_RNA)
where:
Base-Base interactions energy: -154.329
where: short stacking energy: -68.707
Base-Backbone interact. energy: -0.156
local terms energy: -87.361504
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -18.114
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -20.127
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -220.424645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.424645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.227648 (E_RNA)
where:
Base-Base interactions energy: -154.814
where: short stacking energy: -65.122
Base-Backbone interact. energy: -0.567
local terms energy: -65.846419
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -9.791
flat angles P-C4'-P energy: -10.958
tors. eta vs tors. theta energy: -18.649
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: 3, replica: 8
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -202.882692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.298470 (E_RNA)
where:
Base-Base interactions energy: -139.719
where: short stacking energy: -52.843
Base-Backbone interact. energy: 0.948
local terms energy: -64.527013
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -11.096
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -11.232
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: 4, replica: 1
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -183.435847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.876168 (E_RNA)
where:
Base-Base interactions energy: -121.105
where: short stacking energy: -37.622
Base-Backbone interact. energy: -0.429
local terms energy: -63.217662
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: -8.603
tors. eta vs tors. theta energy: -8.356
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -169.427004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.427004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.222060 (E_RNA)
where:
Base-Base interactions energy: -114.030
where: short stacking energy: -47.731
Base-Backbone interact. energy: -0.838
local terms energy: -56.788287
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -10.429
flat angles C4'-P-C4' energy: -11.203
flat angles P-C4'-P energy: -12.217
tors. eta vs tors. theta energy: -8.327
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -138.008971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.757326 (E_RNA)
where:
Base-Base interactions energy: -84.212
where: short stacking energy: -46.084
Base-Backbone interact. energy: -1.685
local terms energy: -62.860238
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -13.425
flat angles P-C4'-P energy: -7.111
tors. eta vs tors. theta energy: -13.867
Dist. restrs. and SS energy: 10.748 (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: 103
Temperature: 1.285714
Total energy: -153.597111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.597111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.984702 (E_RNA)
where:
Base-Base interactions energy: -100.155
where: short stacking energy: -38.765
Base-Backbone interact. energy: -0.386
local terms energy: -53.443725
where:
bonds (distance) C4'-P energy: -9.234
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -10.894
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -10.673
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -119.242120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.611481 (E_RNA)
where:
Base-Base interactions energy: -80.612
where: short stacking energy: -22.861
Base-Backbone interact. energy: -0.221
local terms energy: -47.777590
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -9.368
flat angles C4'-P-C4' energy: -12.273
flat angles P-C4'-P energy: -9.284
tors. eta vs tors. theta energy: -4.165
Dist. restrs. and SS energy: 9.369 (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: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -240.345417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.345417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.590367 (E_RNA)
where:
Base-Base interactions energy: -161.101
where: short stacking energy: -72.552
Base-Backbone interact. energy: -0.017
local terms energy: -80.383865
where:
bonds (distance) C4'-P energy: -11.899
bonds (distance) P-C4' energy: -12.527
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -21.181
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -223.497413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.497413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.054273 (E_RNA)
where:
Base-Base interactions energy: -148.938
where: short stacking energy: -66.153
Base-Backbone interact. energy: -0.140
local terms energy: -75.079085
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -7.665
tors. eta vs tors. theta energy: -17.730
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -209.773330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.773330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.190719 (E_RNA)
where:
Base-Base interactions energy: -140.146
where: short stacking energy: -47.854
Base-Backbone interact. energy: 0.083
local terms energy: -70.128046
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -14.985
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -9.298
tors. eta vs tors. theta energy: -10.991
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: 4, replica: 8
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -198.688724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.017694 (E_RNA)
where:
Base-Base interactions energy: -139.859
where: short stacking energy: -52.587
Base-Backbone interact. energy: -0.056
local terms energy: -59.921580
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -10.263
flat angles C4'-P-C4' energy: -14.417
flat angles P-C4'-P energy: -4.486
tors. eta vs tors. theta energy: -14.656
Dist. restrs. and SS energy: 0.329 (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: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -178.051241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.051241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.853348 (E_RNA)
where:
Base-Base interactions energy: -108.581
where: short stacking energy: -52.556
Base-Backbone interact. energy: -0.618
local terms energy: -75.746690
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: -6.380
tors. eta vs tors. theta energy: -18.482
Dist. restrs. and SS energy: 6.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -170.616530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.616530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.633308 (E_RNA)
where:
Base-Base interactions energy: -116.750
where: short stacking energy: -51.296
Base-Backbone interact. energy: -0.709
local terms energy: -56.463637
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -11.255
flat angles P-C4'-P energy: -0.874
tors. eta vs tors. theta energy: -12.401
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -165.652165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.652165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.159940 (E_RNA)
where:
Base-Base interactions energy: -112.988
where: short stacking energy: -41.926
Base-Backbone interact. energy: -0.675
local terms energy: -53.496633
where:
bonds (distance) C4'-P energy: -5.280
bonds (distance) P-C4' energy: -14.772
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -6.458
tors. eta vs tors. theta energy: -10.025
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: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -132.576759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.576759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.251746 (E_RNA)
where:
Base-Base interactions energy: -88.793
where: short stacking energy: -44.105
Base-Backbone interact. energy: -0.313
local terms energy: -53.145443
where:
bonds (distance) C4'-P energy: -13.014
bonds (distance) P-C4' energy: -14.635
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -2.670
tors. eta vs tors. theta energy: -10.290
Dist. restrs. and SS energy: 9.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -236.525688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.525688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.805430 (E_RNA)
where:
Base-Base interactions energy: -162.645
where: short stacking energy: -75.942
Base-Backbone interact. energy: -0.058
local terms energy: -75.461224
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -20.430
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -205.365407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.365407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.444343 (E_RNA)
where:
Base-Base interactions energy: -133.903
where: short stacking energy: -48.190
Base-Backbone interact. energy: -0.494
local terms energy: -71.046848
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -9.272
tors. eta vs tors. theta energy: -12.682
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -226.270247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.433856 (E_RNA)
where:
Base-Base interactions energy: -146.576
where: short stacking energy: -64.755
Base-Backbone interact. energy: -0.282
local terms energy: -79.576073
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -20.230
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -194.650704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.290329 (E_RNA)
where:
Base-Base interactions energy: -122.373
where: short stacking energy: -41.960
Base-Backbone interact. energy: -0.115
local terms energy: -75.089347
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -15.210
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -182.683413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.683413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.173088 (E_RNA)
where:
Base-Base interactions energy: -112.159
where: short stacking energy: -57.131
Base-Backbone interact. energy: 0.011
local terms energy: -75.025128
where:
bonds (distance) C4'-P energy: -11.503
bonds (distance) P-C4' energy: -14.039
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -11.691
tors. eta vs tors. theta energy: -20.782
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -165.834394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.834394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.137253 (E_RNA)
where:
Base-Base interactions energy: -100.734
where: short stacking energy: -24.951
Base-Backbone interact. energy: 0.932
local terms energy: -66.429133
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -13.053
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -7.872
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -182.218118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.218118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.210316 (E_RNA)
where:
Base-Base interactions energy: -125.013
where: short stacking energy: -49.740
Base-Backbone interact. energy: -0.628
local terms energy: -62.075302
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -12.698
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -6.769
tors. eta vs tors. theta energy: -11.041
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -121.747417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.747417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.678162 (E_RNA)
where:
Base-Base interactions energy: -78.892
where: short stacking energy: -26.276
Base-Backbone interact. energy: 1.116
local terms energy: -53.902521
where:
bonds (distance) C4'-P energy: -14.501
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -13.180
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -3.498
Dist. restrs. and SS energy: 9.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -246.281866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.985628 (E_RNA)
where:
Base-Base interactions energy: -160.943
where: short stacking energy: -74.290
Base-Backbone interact. energy: -0.050
local terms energy: -87.072104
where:
bonds (distance) C4'-P energy: -15.002
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -20.693
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -210.253424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.389048 (E_RNA)
where:
Base-Base interactions energy: -135.616
where: short stacking energy: -45.873
Base-Backbone interact. energy: -1.162
local terms energy: -73.611385
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -16.849
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -13.938
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -222.077835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.211520 (E_RNA)
where:
Base-Base interactions energy: -144.289
where: short stacking energy: -65.543
Base-Backbone interact. energy: 0.532
local terms energy: -78.454707
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -7.835
tors. eta vs tors. theta energy: -21.836
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: 8
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -199.104737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.668798 (E_RNA)
where:
Base-Base interactions energy: -128.144
where: short stacking energy: -46.204
Base-Backbone interact. energy: -0.116
local terms energy: -73.071131
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -13.807
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -13.079
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -166.568309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.060854 (E_RNA)
where:
Base-Base interactions energy: -103.180
where: short stacking energy: -46.632
Base-Backbone interact. energy: -0.618
local terms energy: -66.262858
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -18.530
flat angles P-C4'-P energy: -7.064
tors. eta vs tors. theta energy: -9.957
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: 6, replica: 5
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -192.626406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.626406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.842277 (E_RNA)
where:
Base-Base interactions energy: -129.031
where: short stacking energy: -50.204
Base-Backbone interact. energy: -1.449
local terms energy: -63.503676
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -9.270
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -5.467
tors. eta vs tors. theta energy: -15.180
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -181.398236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.517198 (E_RNA)
where:
Base-Base interactions energy: -113.206
where: short stacking energy: -37.762
Base-Backbone interact. energy: -0.701
local terms energy: -68.460625
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -15.247
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -12.582
tors. eta vs tors. theta energy: -12.347
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -132.275272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.275272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.326125 (E_RNA)
where:
Base-Base interactions energy: -87.188
where: short stacking energy: -15.052
Base-Backbone interact. energy: -0.261
local terms energy: -47.877237
where:
bonds (distance) C4'-P energy: -13.646
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -3.996
tors. eta vs tors. theta energy: -5.610
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: 1, replica: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -242.504791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.504791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.104026 (E_RNA)
where:
Base-Base interactions energy: -162.078
where: short stacking energy: -69.549
Base-Backbone interact. energy: -0.038
local terms energy: -83.310988
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -18.566
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -19.977
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -209.622312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.622312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.193228 (E_RNA)
where:
Base-Base interactions energy: -134.024
where: short stacking energy: -47.519
Base-Backbone interact. energy: -0.964
local terms energy: -75.205375
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -17.427
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -10.488
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: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -223.820358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.820358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.056861 (E_RNA)
where:
Base-Base interactions energy: -151.513
where: short stacking energy: -66.486
Base-Backbone interact. energy: 0.028
local terms energy: -72.571799
where:
bonds (distance) C4'-P energy: -10.541
bonds (distance) P-C4' energy: -11.690
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -22.485
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -198.207628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.207628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.532397 (E_RNA)
where:
Base-Base interactions energy: -130.251
where: short stacking energy: -46.247
Base-Backbone interact. energy: -0.233
local terms energy: -68.321490
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -16.365
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -11.960
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -167.835588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.835588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.587268 (E_RNA)
where:
Base-Base interactions energy: -104.033
where: short stacking energy: -42.397
Base-Backbone interact. energy: -0.342
local terms energy: -70.212844
where:
bonds (distance) C4'-P energy: -14.290
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -10.155
tors. eta vs tors. theta energy: -13.028
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -178.761894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.761894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.715062 (E_RNA)
where:
Base-Base interactions energy: -118.827
where: short stacking energy: -40.430
Base-Backbone interact. energy: -0.914
local terms energy: -59.974070
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -4.392
Dist. restrs. and SS energy: 0.953 (S_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: 107
Temperature: 1.285714
Total energy: -162.380082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.380082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.114462 (E_RNA)
where:
Base-Base interactions energy: -105.434
where: short stacking energy: -39.513
Base-Backbone interact. energy: -0.590
local terms energy: -60.150450
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -11.589
flat angles C4'-P-C4' energy: -15.376
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -6.465
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -113.399104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.399104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.480340 (E_RNA)
where:
Base-Base interactions energy: -79.211
where: short stacking energy: -23.705
Base-Backbone interact. energy: -0.142
local terms energy: -43.128049
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -8.473
flat angles C4'-P-C4' energy: -9.257
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -4.221
Dist. restrs. and SS energy: 9.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -245.380784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.384034 (E_RNA)
where:
Base-Base interactions energy: -158.954
where: short stacking energy: -71.663
Base-Backbone interact. energy: -0.198
local terms energy: -89.599377
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -15.612
tors. eta vs tors. theta energy: -21.041
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -210.936843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.258101 (E_RNA)
where:
Base-Base interactions energy: -136.376
where: short stacking energy: -47.493
Base-Backbone interact. energy: -0.364
local terms energy: -74.517952
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -16.268
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -209.557924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.557924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.178775 (E_RNA)
where:
Base-Base interactions energy: -134.202
where: short stacking energy: -57.094
Base-Backbone interact. energy: -0.342
local terms energy: -76.634829
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -17.389
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -196.577078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.854443 (E_RNA)
where:
Base-Base interactions energy: -134.090
where: short stacking energy: -50.850
Base-Backbone interact. energy: -0.126
local terms energy: -62.969636
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -11.161
flat angles C4'-P-C4' energy: -15.242
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -11.062
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -189.652792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.815269 (E_RNA)
where:
Base-Base interactions energy: -132.603
where: short stacking energy: -45.555
Base-Backbone interact. energy: 0.152
local terms energy: -58.106977
where:
bonds (distance) C4'-P energy: -6.519
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -15.035
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -7.958
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -176.580002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.580002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.832227 (E_RNA)
where:
Base-Base interactions energy: -112.835
where: short stacking energy: -46.322
Base-Backbone interact. energy: -0.267
local terms energy: -66.730231
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -11.775
flat angles C4'-P-C4' energy: -10.268
flat angles P-C4'-P energy: -14.715
tors. eta vs tors. theta energy: -14.807
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -154.157234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.305699 (E_RNA)
where:
Base-Base interactions energy: -104.408
where: short stacking energy: -37.385
Base-Backbone interact. energy: -0.442
local terms energy: -54.625543
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -10.856
flat angles P-C4'-P energy: -5.501
tors. eta vs tors. theta energy: -10.196
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -102.200815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.736812 (E_RNA)
where:
Base-Base interactions energy: -61.353
where: short stacking energy: -30.202
Base-Backbone interact. energy: 1.359
local terms energy: -48.742825
where:
bonds (distance) C4'-P energy: -12.994
bonds (distance) P-C4' energy: -14.237
flat angles C4'-P-C4' energy: -11.626
flat angles P-C4'-P energy: -3.319
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -250.822006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.822006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.884816 (E_RNA)
where:
Base-Base interactions energy: -163.841
where: short stacking energy: -74.185
Base-Backbone interact. energy: -0.276
local terms energy: -89.893748
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -24.906
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -221.696107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.486142 (E_RNA)
where:
Base-Base interactions energy: -144.008
where: short stacking energy: -65.787
Base-Backbone interact. energy: -0.086
local terms energy: -78.392065
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -13.224
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -19.881
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: 1
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -205.467865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.467865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.722321 (E_RNA)
where:
Base-Base interactions energy: -133.294
where: short stacking energy: -51.746
Base-Backbone interact. energy: -0.448
local terms energy: -71.980679
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -12.864
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -200.520592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.215122 (E_RNA)
where:
Base-Base interactions energy: -123.853
where: short stacking energy: -46.055
Base-Backbone interact. energy: -0.405
local terms energy: -77.359631
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -14.715
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -194.416805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.416805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.932033 (E_RNA)
where:
Base-Base interactions energy: -131.565
where: short stacking energy: -53.040
Base-Backbone interact. energy: -0.139
local terms energy: -63.227881
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -15.414
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -8.684
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -154.326254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.326254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.353106 (E_RNA)
where:
Base-Base interactions energy: -109.100
where: short stacking energy: -36.438
Base-Backbone interact. energy: -0.809
local terms energy: -47.551999
where:
bonds (distance) C4'-P energy: -8.817
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -9.115
flat angles P-C4'-P energy: -5.616
tors. eta vs tors. theta energy: -8.506
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -134.175500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.175500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.769347 (E_RNA)
where:
Base-Base interactions energy: -101.979
where: short stacking energy: -42.182
Base-Backbone interact. energy: -0.250
local terms energy: -36.540345
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -8.294
flat angles C4'-P-C4' energy: -4.397
flat angles P-C4'-P energy: -3.230
tors. eta vs tors. theta energy: -5.940
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -116.073839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.802478 (E_RNA)
where:
Base-Base interactions energy: -71.282
where: short stacking energy: -23.384
Base-Backbone interact. energy: -0.014
local terms energy: -51.506541
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -10.110
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -4.187
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -247.255610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.255610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.802502 (E_RNA)
where:
Base-Base interactions energy: -160.857
where: short stacking energy: -72.236
Base-Backbone interact. energy: -0.623
local terms energy: -88.132547
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -19.696
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -23.036
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -209.109140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.109140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.421011 (E_RNA)
where:
Base-Base interactions energy: -133.973
where: short stacking energy: -53.463
Base-Backbone interact. energy: -0.109
local terms energy: -75.863932
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -18.276
flat angles C4'-P-C4' energy: -16.279
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -14.729
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -209.052364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.052364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.551823 (E_RNA)
where:
Base-Base interactions energy: -143.289
where: short stacking energy: -55.090
Base-Backbone interact. energy: -0.534
local terms energy: -65.728453
where:
bonds (distance) C4'-P energy: -17.313
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -8.552
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -10.443
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: 4, replica: 5
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -182.358177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.858695 (E_RNA)
where:
Base-Base interactions energy: -118.396
where: short stacking energy: -37.842
Base-Backbone interact. energy: -0.473
local terms energy: -64.314078
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -6.205
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -194.877314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.472825 (E_RNA)
where:
Base-Base interactions energy: -119.465
where: short stacking energy: -48.346
Base-Backbone interact. energy: -0.355
local terms energy: -75.653183
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -14.594
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -11.655
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: 6, replica: 2
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -161.499743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.499743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.943961 (E_RNA)
where:
Base-Base interactions energy: -106.788
where: short stacking energy: -44.631
Base-Backbone interact. energy: -0.698
local terms energy: -60.457975
where:
bonds (distance) C4'-P energy: -12.032
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -13.301
flat angles P-C4'-P energy: -8.109
tors. eta vs tors. theta energy: -11.900
Dist. restrs. and SS energy: 6.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -128.108778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.108778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.395060 (E_RNA)
where:
Base-Base interactions energy: -76.214
where: short stacking energy: -25.412
Base-Backbone interact. energy: -0.452
local terms energy: -56.728945
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -11.050
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -5.093
Dist. restrs. and SS energy: 5.286 (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: 110
Temperature: 1.350000
Total energy: -144.748603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.748603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.606337 (E_RNA)
where:
Base-Base interactions energy: -103.333
where: short stacking energy: -41.161
Base-Backbone interact. energy: -0.152
local terms energy: -44.121229
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -11.513
flat angles C4'-P-C4' energy: -8.026
flat angles P-C4'-P energy: -2.361
tors. eta vs tors. theta energy: -9.527
Dist. restrs. and SS energy: 2.858 (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: 111
Temperature: 0.900000
Total energy: -250.693175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.693175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.596310 (E_RNA)
where:
Base-Base interactions energy: -163.539
where: short stacking energy: -80.106
Base-Backbone interact. energy: -0.332
local terms energy: -88.633405
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -16.765
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -22.863
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -210.392488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.392488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.508780 (E_RNA)
where:
Base-Base interactions energy: -137.522
where: short stacking energy: -54.559
Base-Backbone interact. energy: -0.316
local terms energy: -72.670439
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -11.789
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -14.757
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -208.242186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.242186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.989346 (E_RNA)
where:
Base-Base interactions energy: -135.298
where: short stacking energy: -62.124
Base-Backbone interact. energy: 0.489
local terms energy: -74.180033
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -13.901
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -16.980
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: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -195.186450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.186450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.572051 (E_RNA)
where:
Base-Base interactions energy: -129.224
where: short stacking energy: -42.687
Base-Backbone interact. energy: -0.307
local terms energy: -66.371011
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -10.469
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -10.094
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -180.576788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.576788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.348379 (E_RNA)
where:
Base-Base interactions energy: -117.813
where: short stacking energy: -40.879
Base-Backbone interact. energy: -0.442
local terms energy: -63.809549
where:
bonds (distance) C4'-P energy: -9.047
bonds (distance) P-C4' energy: -19.822
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -9.041
tors. eta vs tors. theta energy: -9.396
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -109.663931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.663931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.040694 (E_RNA)
where:
Base-Base interactions energy: -53.974
where: short stacking energy: -16.955
Base-Backbone interact. energy: -0.223
local terms energy: -59.843517
where:
bonds (distance) C4'-P energy: -17.354
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -3.911
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -157.644888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.644888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.242553 (E_RNA)
where:
Base-Base interactions energy: -103.612
where: short stacking energy: -38.273
Base-Backbone interact. energy: -0.937
local terms energy: -56.693484
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -3.218
tors. eta vs tors. theta energy: -10.462
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -157.106231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.147557 (E_RNA)
where:
Base-Base interactions energy: -100.980
where: short stacking energy: -35.174
Base-Backbone interact. energy: -0.290
local terms energy: -61.876919
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -14.503
flat angles C4'-P-C4' energy: -17.033
flat angles P-C4'-P energy: -7.508
tors. eta vs tors. theta energy: -8.996
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -245.461811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.461811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.575351 (E_RNA)
where:
Base-Base interactions energy: -154.595
where: short stacking energy: -72.923
Base-Backbone interact. energy: -0.118
local terms energy: -92.191567
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -20.648
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -24.088
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -208.424498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.424498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.009807 (E_RNA)
where:
Base-Base interactions energy: -135.574
where: short stacking energy: -47.960
Base-Backbone interact. energy: -0.568
local terms energy: -73.437540
where:
bonds (distance) C4'-P energy: -13.218
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -9.607
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -209.906769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.906769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.367515 (E_RNA)
where:
Base-Base interactions energy: -142.568
where: short stacking energy: -57.791
Base-Backbone interact. energy: -0.298
local terms energy: -69.227824
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -15.739
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -13.063
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -215.590548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.590548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.012978 (E_RNA)
where:
Base-Base interactions energy: -137.269
where: short stacking energy: -61.980
Base-Backbone interact. energy: 0.592
local terms energy: -79.899536
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -19.742
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -196.164947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.164947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.787142 (E_RNA)
where:
Base-Base interactions energy: -134.770
where: short stacking energy: -53.894
Base-Backbone interact. energy: -0.593
local terms energy: -63.437279
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -9.527
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -11.655
tors. eta vs tors. theta energy: -9.845
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -116.566438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.566438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.985223 (E_RNA)
where:
Base-Base interactions energy: -68.261
where: short stacking energy: -14.569
Base-Backbone interact. energy: -0.646
local terms energy: -52.160234
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -15.649
flat angles P-C4'-P energy: -6.178
tors. eta vs tors. theta energy: 3.061
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -152.378791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.087492 (E_RNA)
where:
Base-Base interactions energy: -106.446
where: short stacking energy: -34.725
Base-Backbone interact. energy: 0.979
local terms energy: -49.621284
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -11.410
flat angles P-C4'-P energy: -6.123
tors. eta vs tors. theta energy: -4.054
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -163.160374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.160374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.976829 (E_RNA)
where:
Base-Base interactions energy: -103.269
where: short stacking energy: -39.571
Base-Backbone interact. energy: -1.005
local terms energy: -65.140121
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -12.279
flat angles P-C4'-P energy: -10.054
tors. eta vs tors. theta energy: -13.190
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -241.757479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.757479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.762067 (E_RNA)
where:
Base-Base interactions energy: -154.547
where: short stacking energy: -71.028
Base-Backbone interact. energy: -0.205
local terms energy: -90.812716
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -21.304
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -218.357428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.357428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.387437 (E_RNA)
where:
Base-Base interactions energy: -145.029
where: short stacking energy: -62.784
Base-Backbone interact. energy: 0.032
local terms energy: -73.390614
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -15.205
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -19.871
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -206.512637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.512637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.991991 (E_RNA)
where:
Base-Base interactions energy: -130.525
where: short stacking energy: -52.215
Base-Backbone interact. energy: 0.261
local terms energy: -76.728109
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -16.718
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -11.623
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: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -211.645819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.645819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.689132 (E_RNA)
where:
Base-Base interactions energy: -139.359
where: short stacking energy: -53.657
Base-Backbone interact. energy: -0.284
local terms energy: -72.046425
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -10.189
tors. eta vs tors. theta energy: -17.742
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -184.696010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.696010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.548581 (E_RNA)
where:
Base-Base interactions energy: -123.397
where: short stacking energy: -41.717
Base-Backbone interact. energy: -1.039
local terms energy: -63.058936
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -11.025
flat angles P-C4'-P energy: -11.245
tors. eta vs tors. theta energy: -8.201
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -159.201797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.201797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.132226 (E_RNA)
where:
Base-Base interactions energy: -104.114
where: short stacking energy: -38.991
Base-Backbone interact. energy: -0.351
local terms energy: -59.666767
where:
bonds (distance) C4'-P energy: -10.758
bonds (distance) P-C4' energy: -15.749
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -8.609
tors. eta vs tors. theta energy: -11.631
Dist. restrs. and SS energy: 4.930 (S_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: 113
Temperature: 1.285714
Total energy: -121.489608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.763724 (E_RNA)
where:
Base-Base interactions energy: -80.744
where: short stacking energy: -20.468
Base-Backbone interact. energy: 0.124
local terms energy: -46.684621
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -11.301
flat angles P-C4'-P energy: -7.299
tors. eta vs tors. theta energy: -0.677
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -183.733273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.733273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.950959 (E_RNA)
where:
Base-Base interactions energy: -129.356
where: short stacking energy: -49.708
Base-Backbone interact. energy: -1.054
local terms energy: -56.579811
where:
bonds (distance) C4'-P energy: -8.468
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -12.802
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -244.770258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.800937 (E_RNA)
where:
Base-Base interactions energy: -151.831
where: short stacking energy: -62.521
Base-Backbone interact. energy: -0.075
local terms energy: -94.063132
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -23.455
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -210.867535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.867535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.168458 (E_RNA)
where:
Base-Base interactions energy: -136.252
where: short stacking energy: -54.658
Base-Backbone interact. energy: -0.580
local terms energy: -75.426850
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -213.733144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.733144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.767852 (E_RNA)
where:
Base-Base interactions energy: -137.857
where: short stacking energy: -55.419
Base-Backbone interact. energy: -0.279
local terms energy: -75.631027
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -14.953
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -13.599
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -206.122220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.387174 (E_RNA)
where:
Base-Base interactions energy: -134.207
where: short stacking energy: -48.737
Base-Backbone interact. energy: -0.245
local terms energy: -71.935721
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -12.046
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -11.102
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: 6
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -182.537351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.537351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.343085 (E_RNA)
where:
Base-Base interactions energy: -118.831
where: short stacking energy: -46.628
Base-Backbone interact. energy: -0.058
local terms energy: -67.453660
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -17.478
flat angles C4'-P-C4' energy: -8.858
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -12.269
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -185.720313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.720313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.040474 (E_RNA)
where:
Base-Base interactions energy: -134.857
where: short stacking energy: -50.813
Base-Backbone interact. energy: -0.451
local terms energy: -51.010946
where:
bonds (distance) C4'-P energy: -9.342
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -9.927
flat angles P-C4'-P energy: -9.956
tors. eta vs tors. theta energy: -7.954
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -185.400611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.769238 (E_RNA)
where:
Base-Base interactions energy: -123.016
where: short stacking energy: -48.155
Base-Backbone interact. energy: 0.847
local terms energy: -66.643506
where:
bonds (distance) C4'-P energy: -14.079
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -13.408
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -133.504449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.967794 (E_RNA)
where:
Base-Base interactions energy: -83.034
where: short stacking energy: -26.394
Base-Backbone interact. energy: -0.209
local terms energy: -56.669705
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -0.754
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -244.237746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.237746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.377762 (E_RNA)
where:
Base-Base interactions energy: -163.028
where: short stacking energy: -73.151
Base-Backbone interact. energy: -0.330
local terms energy: -81.213265
where:
bonds (distance) C4'-P energy: -17.611
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -23.403
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -222.195324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.195324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.459119 (E_RNA)
where:
Base-Base interactions energy: -144.311
where: short stacking energy: -57.482
Base-Backbone interact. energy: -0.619
local terms energy: -78.998224
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -16.871
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -200.737034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.737034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.167969 (E_RNA)
where:
Base-Base interactions energy: -126.397
where: short stacking energy: -48.741
Base-Backbone interact. energy: -0.514
local terms energy: -74.316318
where:
bonds (distance) C4'-P energy: -16.261
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -14.594
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -192.574788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.574788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.077135 (E_RNA)
where:
Base-Base interactions energy: -122.170
where: short stacking energy: -53.988
Base-Backbone interact. energy: -0.036
local terms energy: -73.870325
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -11.990
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -204.519204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.773410 (E_RNA)
where:
Base-Base interactions energy: -139.027
where: short stacking energy: -55.015
Base-Backbone interact. energy: -0.359
local terms energy: -65.386529
where:
bonds (distance) C4'-P energy: -15.015
bonds (distance) P-C4' energy: -14.653
flat angles C4'-P-C4' energy: -10.914
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -175.057575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.057575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.252482 (E_RNA)
where:
Base-Base interactions energy: -116.927
where: short stacking energy: -51.480
Base-Backbone interact. energy: -0.401
local terms energy: -64.652673
where:
bonds (distance) C4'-P energy: -14.038
bonds (distance) P-C4' energy: -3.658
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -14.183
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -169.089368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.089368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.911028 (E_RNA)
where:
Base-Base interactions energy: -115.721
where: short stacking energy: -39.168
Base-Backbone interact. energy: -0.491
local terms energy: -55.657443
where:
bonds (distance) C4'-P energy: -18.360
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -7.620
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -95.906951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.906951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.406681 (E_RNA)
where:
Base-Base interactions energy: -43.574
where: short stacking energy: -18.032
Base-Backbone interact. energy: -0.679
local terms energy: -61.153658
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -3.572
Dist. restrs. and SS energy: 9.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -230.243712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.394955 (E_RNA)
where:
Base-Base interactions energy: -152.654
where: short stacking energy: -62.095
Base-Backbone interact. energy: -0.225
local terms energy: -77.574575
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -13.409
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -19.365
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -216.217302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.626106 (E_RNA)
where:
Base-Base interactions energy: -146.159
where: short stacking energy: -59.598
Base-Backbone interact. energy: 0.150
local terms energy: -70.676001
where:
bonds (distance) C4'-P energy: -13.893
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -14.036
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -14.409
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -188.109221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.109221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.857103 (E_RNA)
where:
Base-Base interactions energy: -128.093
where: short stacking energy: -56.272
Base-Backbone interact. energy: -0.077
local terms energy: -65.687167
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -10.926
flat angles C4'-P-C4' energy: -12.354
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -15.245
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -201.099951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.099951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.269372 (E_RNA)
where:
Base-Base interactions energy: -123.144
where: short stacking energy: -45.076
Base-Backbone interact. energy: -0.492
local terms energy: -78.127160
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -16.308
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -14.524
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -189.422369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.422369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.889523 (E_RNA)
where:
Base-Base interactions energy: -121.765
where: short stacking energy: -47.012
Base-Backbone interact. energy: -0.221
local terms energy: -67.980202
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -12.700
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -10.934
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -154.435518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.435518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.007756 (E_RNA)
where:
Base-Base interactions energy: -89.380
where: short stacking energy: -36.377
Base-Backbone interact. energy: 0.296
local terms energy: -68.923960
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -11.575
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -7.927
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -166.723444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.723444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.989937 (E_RNA)
where:
Base-Base interactions energy: -122.006
where: short stacking energy: -44.288
Base-Backbone interact. energy: -0.724
local terms energy: -45.259632
where:
bonds (distance) C4'-P energy: -14.072
bonds (distance) P-C4' energy: -12.581
flat angles C4'-P-C4' energy: -10.360
flat angles P-C4'-P energy: -2.182
tors. eta vs tors. theta energy: -6.064
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -97.742985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.459851 (E_RNA)
where:
Base-Base interactions energy: -61.374
where: short stacking energy: -10.118
Base-Backbone interact. energy: -0.155
local terms energy: -40.931007
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -15.421
flat angles C4'-P-C4' energy: -9.938
flat angles P-C4'-P energy: -6.036
tors. eta vs tors. theta energy: 2.253
Dist. restrs. and SS energy: 4.717 (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: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -228.361366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.361366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.533287 (E_RNA)
where:
Base-Base interactions energy: -150.236
where: short stacking energy: -54.845
Base-Backbone interact. energy: -0.048
local terms energy: -78.249946
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -14.045
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -18.428
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -195.503207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.503207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.492790 (E_RNA)
where:
Base-Base interactions energy: -119.896
where: short stacking energy: -64.800
Base-Backbone interact. energy: -0.258
local terms energy: -81.338139
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -22.478
Dist. restrs. and SS energy: 5.990 (S_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: 117
Temperature: 1.028571
Total energy: -221.013031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.013031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.082199 (E_RNA)
where:
Base-Base interactions energy: -147.200
where: short stacking energy: -60.661
Base-Backbone interact. energy: -0.418
local terms energy: -73.463968
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -8.047
tors. eta vs tors. theta energy: -16.187
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -230.727106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.727106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.841349 (E_RNA)
where:
Base-Base interactions energy: -155.697
where: short stacking energy: -69.108
Base-Backbone interact. energy: -0.629
local terms energy: -74.515068
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -12.086
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -20.660
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -196.190788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.296298 (E_RNA)
where:
Base-Base interactions energy: -132.312
where: short stacking energy: -53.045
Base-Backbone interact. energy: -0.670
local terms energy: -63.314275
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -13.243
flat angles C4'-P-C4' energy: -13.199
flat angles P-C4'-P energy: -9.579
tors. eta vs tors. theta energy: -13.692
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -155.663493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.663493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.800561 (E_RNA)
where:
Base-Base interactions energy: -91.405
where: short stacking energy: -36.283
Base-Backbone interact. energy: -0.608
local terms energy: -67.787049
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -10.082
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -8.041
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -148.594470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.789831 (E_RNA)
where:
Base-Base interactions energy: -96.441
where: short stacking energy: -28.001
Base-Backbone interact. energy: -0.863
local terms energy: -54.485860
where:
bonds (distance) C4'-P energy: -13.239
bonds (distance) P-C4' energy: -13.195
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -2.943
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: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -96.203841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.590888 (E_RNA)
where:
Base-Base interactions energy: -56.296
where: short stacking energy: -31.633
Base-Backbone interact. energy: -0.140
local terms energy: -55.154537
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -13.417
flat angles P-C4'-P energy: -5.370
tors. eta vs tors. theta energy: -6.065
Dist. restrs. and SS energy: 15.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -208.563079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.563079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.232209 (E_RNA)
where:
Base-Base interactions energy: -135.406
where: short stacking energy: -57.894
Base-Backbone interact. energy: -0.188
local terms energy: -79.529229
where:
bonds (distance) C4'-P energy: -15.571
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -20.749
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -223.360835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.360835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.761504 (E_RNA)
where:
Base-Base interactions energy: -143.054
where: short stacking energy: -56.476
Base-Backbone interact. energy: -0.103
local terms energy: -80.604361
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -15.562
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -16.945
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: 3, replica: 8
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -235.795627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.795627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.964648 (E_RNA)
where:
Base-Base interactions energy: -156.927
where: short stacking energy: -68.601
Base-Backbone interact. energy: -0.705
local terms energy: -78.332819
where:
bonds (distance) C4'-P energy: -15.345
bonds (distance) P-C4' energy: -13.000
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -20.762
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -198.637476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.637476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.089065 (E_RNA)
where:
Base-Base interactions energy: -132.311
where: short stacking energy: -51.539
Base-Backbone interact. energy: -0.647
local terms energy: -66.131452
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -15.261
flat angles C4'-P-C4' energy: -9.528
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -14.952
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -203.029347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.518417 (E_RNA)
where:
Base-Base interactions energy: -133.169
where: short stacking energy: -50.067
Base-Backbone interact. energy: -0.622
local terms energy: -69.727681
where:
bonds (distance) C4'-P energy: -11.043
bonds (distance) P-C4' energy: -13.790
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -11.991
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -168.981854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.981854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.053205 (E_RNA)
where:
Base-Base interactions energy: -104.054
where: short stacking energy: -35.808
Base-Backbone interact. energy: -1.376
local terms energy: -68.623131
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -16.158
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -10.345
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -160.227739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.227739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.390638 (E_RNA)
where:
Base-Base interactions energy: -111.827
where: short stacking energy: -34.485
Base-Backbone interact. energy: -0.524
local terms energy: -50.384594
where:
bonds (distance) C4'-P energy: -4.563
bonds (distance) P-C4' energy: -12.962
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -8.155
tors. eta vs tors. theta energy: -7.342
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -131.826191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.826191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.689395 (E_RNA)
where:
Base-Base interactions energy: -84.927
where: short stacking energy: -42.220
Base-Backbone interact. energy: 2.202
local terms energy: -56.181490
where:
bonds (distance) C4'-P energy: -13.048
bonds (distance) P-C4' energy: -10.220
flat angles C4'-P-C4' energy: -13.205
flat angles P-C4'-P energy: -7.970
tors. eta vs tors. theta energy: -11.739
Dist. restrs. and SS energy: 6.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -208.915469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.915469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.746889 (E_RNA)
where:
Base-Base interactions energy: -133.201
where: short stacking energy: -53.881
Base-Backbone interact. energy: -0.017
local terms energy: -79.528700
where:
bonds (distance) C4'-P energy: -19.601
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -13.549
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -16.282
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: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -243.652261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.652261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.115038 (E_RNA)
where:
Base-Base interactions energy: -159.244
where: short stacking energy: -67.335
Base-Backbone interact. energy: -0.366
local terms energy: -84.520215
where:
bonds (distance) C4'-P energy: -19.531
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -14.555
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -220.598289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.598289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.931999 (E_RNA)
where:
Base-Base interactions energy: -143.700
where: short stacking energy: -63.272
Base-Backbone interact. energy: -0.166
local terms energy: -77.066447
where:
bonds (distance) C4'-P energy: -11.645
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -208.841453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.257835 (E_RNA)
where:
Base-Base interactions energy: -148.746
where: short stacking energy: -57.975
Base-Backbone interact. energy: 0.940
local terms energy: -62.046401
where:
bonds (distance) C4'-P energy: -14.065
bonds (distance) P-C4' energy: -13.055
flat angles C4'-P-C4' energy: -13.208
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -12.508
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -209.886217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.886217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.036099 (E_RNA)
where:
Base-Base interactions energy: -143.400
where: short stacking energy: -60.720
Base-Backbone interact. energy: 1.064
local terms energy: -68.526418
where:
bonds (distance) C4'-P energy: -13.905
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -11.440
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -16.799
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -175.344342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.344342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.466784 (E_RNA)
where:
Base-Base interactions energy: -121.264
where: short stacking energy: -48.258
Base-Backbone interact. energy: -0.533
local terms energy: -58.704081
where:
bonds (distance) C4'-P energy: -7.094
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -6.116
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -165.050199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.050199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.444167 (E_RNA)
where:
Base-Base interactions energy: -113.226
where: short stacking energy: -40.623
Base-Backbone interact. energy: -0.704
local terms energy: -53.442009
where:
bonds (distance) C4'-P energy: -6.161
bonds (distance) P-C4' energy: -14.646
flat angles C4'-P-C4' energy: -15.318
flat angles P-C4'-P energy: -7.143
tors. eta vs tors. theta energy: -10.174
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -137.873846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.873846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.946232 (E_RNA)
where:
Base-Base interactions energy: -96.009
where: short stacking energy: -44.505
Base-Backbone interact. energy: -0.305
local terms energy: -50.560770
where:
bonds (distance) C4'-P energy: -2.826
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -14.889
flat angles P-C4'-P energy: -4.103
tors. eta vs tors. theta energy: -12.395
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -232.700712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.700712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.071855 (E_RNA)
where:
Base-Base interactions energy: -153.325
where: short stacking energy: -64.256
Base-Backbone interact. energy: -0.710
local terms energy: -79.281642
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -13.183
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -15.542
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -214.993489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.993489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.747811 (E_RNA)
where:
Base-Base interactions energy: -140.652
where: short stacking energy: -58.879
Base-Backbone interact. energy: -0.195
local terms energy: -76.900640
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -10.757
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -17.283
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: 3, replica: 1
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -208.916679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.916679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.941267 (E_RNA)
where:
Base-Base interactions energy: -140.747
where: short stacking energy: -52.367
Base-Backbone interact. energy: -0.655
local terms energy: -67.578997
where:
bonds (distance) C4'-P energy: -11.169
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -16.902
flat angles P-C4'-P energy: -8.076
tors. eta vs tors. theta energy: -15.660
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -199.503185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.503185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.593393 (E_RNA)
where:
Base-Base interactions energy: -128.101
where: short stacking energy: -52.040
Base-Backbone interact. energy: -0.100
local terms energy: -71.393073
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -11.957
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -198.753537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.753537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.142630 (E_RNA)
where:
Base-Base interactions energy: -125.213
where: short stacking energy: -54.575
Base-Backbone interact. energy: -0.452
local terms energy: -73.917278
where:
bonds (distance) C4'-P energy: -12.167
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -16.559
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -177.283433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.283433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.602053 (E_RNA)
where:
Base-Base interactions energy: -117.802
where: short stacking energy: -43.190
Base-Backbone interact. energy: 0.824
local terms energy: -66.512514
where:
bonds (distance) C4'-P energy: -13.851
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.888 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -151.827913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.827913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.404117 (E_RNA)
where:
Base-Base interactions energy: -101.115
where: short stacking energy: -36.113
Base-Backbone interact. energy: 1.472
local terms energy: -52.761292
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -9.902
flat angles C4'-P-C4' energy: -13.212
flat angles P-C4'-P energy: -5.775
tors. eta vs tors. theta energy: -9.254
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -107.745015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.745015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.763453 (E_RNA)
where:
Base-Base interactions energy: -62.043
where: short stacking energy: -25.119
Base-Backbone interact. energy: -0.748
local terms energy: -62.972042
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -2.322
Dist. restrs. and SS energy: 18.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -236.422102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.422102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.425761 (E_RNA)
where:
Base-Base interactions energy: -157.066
where: short stacking energy: -65.514
Base-Backbone interact. energy: -0.768
local terms energy: -79.024033
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -16.139
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -199.183231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.183231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.201436 (E_RNA)
where:
Base-Base interactions energy: -140.324
where: short stacking energy: -53.948
Base-Backbone interact. energy: -0.833
local terms energy: -59.882215
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -10.589
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -3.161
tors. eta vs tors. theta energy: -12.858
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -207.670786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.908492 (E_RNA)
where:
Base-Base interactions energy: -129.222
where: short stacking energy: -53.902
Base-Backbone interact. energy: -0.079
local terms energy: -82.607784
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -21.137
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -18.344
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -206.053532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.053532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.155197 (E_RNA)
where:
Base-Base interactions energy: -144.249
where: short stacking energy: -55.890
Base-Backbone interact. energy: -0.580
local terms energy: -61.325588
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -11.164
flat angles P-C4'-P energy: -10.097
tors. eta vs tors. theta energy: -15.216
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -216.263962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.263962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.511413 (E_RNA)
where:
Base-Base interactions energy: -145.920
where: short stacking energy: -55.770
Base-Backbone interact. energy: -0.110
local terms energy: -70.481699
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -14.130
flat angles C4'-P-C4' energy: -13.616
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -17.217
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: 6, replica: 5
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -163.167932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.167932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.136698 (E_RNA)
where:
Base-Base interactions energy: -101.707
where: short stacking energy: -35.435
Base-Backbone interact. energy: 0.428
local terms energy: -63.709579
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -9.090
tors. eta vs tors. theta energy: -11.321
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -128.242866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.439831 (E_RNA)
where:
Base-Base interactions energy: -79.231
where: short stacking energy: -30.347
Base-Backbone interact. energy: 2.364
local terms energy: -54.572819
where:
bonds (distance) C4'-P energy: -11.885
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -11.709
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -6.679
Dist. restrs. and SS energy: 3.197 (S_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: 121
Temperature: 1.350000
Total energy: -115.691547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.460582 (E_RNA)
where:
Base-Base interactions energy: -73.003
where: short stacking energy: -22.820
Base-Backbone interact. energy: -0.225
local terms energy: -51.232543
where:
bonds (distance) C4'-P energy: -14.441
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -5.943
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -8.772
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -233.153522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.210177 (E_RNA)
where:
Base-Base interactions energy: -154.104
where: short stacking energy: -60.192
Base-Backbone interact. energy: -1.225
local terms energy: -77.880905
where:
bonds (distance) C4'-P energy: -16.038
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -13.302
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -211.210039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.210039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.588710 (E_RNA)
where:
Base-Base interactions energy: -133.783
where: short stacking energy: -50.017
Base-Backbone interact. energy: -0.376
local terms energy: -77.429981
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -11.567
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -196.883615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.883615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.883852 (E_RNA)
where:
Base-Base interactions energy: -129.846
where: short stacking energy: -54.843
Base-Backbone interact. energy: 0.278
local terms energy: -68.315916
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -9.674
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -7.602
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -200.406538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.069564 (E_RNA)
where:
Base-Base interactions energy: -133.327
where: short stacking energy: -63.728
Base-Backbone interact. energy: 0.590
local terms energy: -74.603169
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -14.857
flat angles C4'-P-C4' energy: -14.563
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -17.054
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -205.436430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.436430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.787463 (E_RNA)
where:
Base-Base interactions energy: -143.751
where: short stacking energy: -58.039
Base-Backbone interact. energy: -0.124
local terms energy: -61.912213
where:
bonds (distance) C4'-P energy: -10.509
bonds (distance) P-C4' energy: -14.216
flat angles C4'-P-C4' energy: -15.343
flat angles P-C4'-P energy: -2.462
tors. eta vs tors. theta energy: -19.382
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -184.046586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.046586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.703066 (E_RNA)
where:
Base-Base interactions energy: -116.640
where: short stacking energy: -48.677
Base-Backbone interact. energy: -0.459
local terms energy: -69.604206
where:
bonds (distance) C4'-P energy: -14.757
bonds (distance) P-C4' energy: -12.630
flat angles C4'-P-C4' energy: -19.282
flat angles P-C4'-P energy: -11.197
tors. eta vs tors. theta energy: -11.737
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -147.099253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.099253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.211818 (E_RNA)
where:
Base-Base interactions energy: -104.354
where: short stacking energy: -30.168
Base-Backbone interact. energy: -0.220
local terms energy: -47.637221
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -2.993
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -120.287614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.287614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.030035 (E_RNA)
where:
Base-Base interactions energy: -80.912
where: short stacking energy: -21.723
Base-Backbone interact. energy: -0.446
local terms energy: -43.671930
where:
bonds (distance) C4'-P energy: -8.762
bonds (distance) P-C4' energy: -13.373
flat angles C4'-P-C4' energy: -9.697
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -0.071
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -227.431806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.524849 (E_RNA)
where:
Base-Base interactions energy: -152.369
where: short stacking energy: -64.723
Base-Backbone interact. energy: -0.527
local terms energy: -74.628429
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -20.099
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -12.277
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -218.451141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.586659 (E_RNA)
where:
Base-Base interactions energy: -145.672
where: short stacking energy: -57.912
Base-Backbone interact. energy: 0.130
local terms energy: -73.045062
where:
bonds (distance) C4'-P energy: -15.045
bonds (distance) P-C4' energy: -14.190
flat angles C4'-P-C4' energy: -13.797
flat angles P-C4'-P energy: -14.810
tors. eta vs tors. theta energy: -15.203
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -212.811343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.811343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.512131 (E_RNA)
where:
Base-Base interactions energy: -139.458
where: short stacking energy: -58.313
Base-Backbone interact. energy: -0.452
local terms energy: -73.601671
where:
bonds (distance) C4'-P energy: -11.868
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -14.825
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -193.887490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.887490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.721764 (E_RNA)
where:
Base-Base interactions energy: -122.787
where: short stacking energy: -59.222
Base-Backbone interact. energy: -0.229
local terms energy: -77.706361
where:
bonds (distance) C4'-P energy: -12.232
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -18.585
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -202.090093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.677701 (E_RNA)
where:
Base-Base interactions energy: -132.902
where: short stacking energy: -61.665
Base-Backbone interact. energy: -0.335
local terms energy: -69.441455
where:
bonds (distance) C4'-P energy: -12.400
bonds (distance) P-C4' energy: -11.700
flat angles C4'-P-C4' energy: -15.947
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -16.542
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: 6, replica: 5
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -206.036706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.036706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.138640 (E_RNA)
where:
Base-Base interactions energy: -136.002
where: short stacking energy: -60.888
Base-Backbone interact. energy: -0.476
local terms energy: -69.666374
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -11.198
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -14.810
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -140.615517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.615517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.940164 (E_RNA)
where:
Base-Base interactions energy: -91.575
where: short stacking energy: -37.103
Base-Backbone interact. energy: 0.356
local terms energy: -54.720741
where:
bonds (distance) C4'-P energy: -7.871
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -11.194
flat angles P-C4'-P energy: -3.051
tors. eta vs tors. theta energy: -13.201
Dist. restrs. and SS energy: 5.325 (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: 2
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -120.263332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.263332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.476441 (E_RNA)
where:
Base-Base interactions energy: -65.139
where: short stacking energy: -29.588
Base-Backbone interact. energy: 2.516
local terms energy: -67.852986
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -8.882
tors. eta vs tors. theta energy: -7.887
Dist. restrs. and SS energy: 10.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -234.287855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.287855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.681685 (E_RNA)
where:
Base-Base interactions energy: -145.621
where: short stacking energy: -58.757
Base-Backbone interact. energy: -0.533
local terms energy: -88.632218
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -19.097
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -16.958
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -220.462380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.462380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.468215 (E_RNA)
where:
Base-Base interactions energy: -152.988
where: short stacking energy: -63.610
Base-Backbone interact. energy: -1.031
local terms energy: -66.449919
where:
bonds (distance) C4'-P energy: -13.632
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -8.788
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -15.155
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -208.618153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.618153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.834506 (E_RNA)
where:
Base-Base interactions energy: -134.596
where: short stacking energy: -52.960
Base-Backbone interact. energy: -0.328
local terms energy: -73.911125
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -12.449
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -13.102
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -201.443534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.266315 (E_RNA)
where:
Base-Base interactions energy: -135.135
where: short stacking energy: -60.133
Base-Backbone interact. energy: -0.165
local terms energy: -70.967260
where:
bonds (distance) C4'-P energy: -14.426
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -10.354
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -18.083
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -191.955768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.396951 (E_RNA)
where:
Base-Base interactions energy: -123.958
where: short stacking energy: -51.463
Base-Backbone interact. energy: -0.327
local terms energy: -68.796612
where:
bonds (distance) C4'-P energy: -16.836
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -13.180
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -9.335
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -193.104518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.442446 (E_RNA)
where:
Base-Base interactions energy: -127.737
where: short stacking energy: -48.049
Base-Backbone interact. energy: -0.076
local terms energy: -65.630231
where:
bonds (distance) C4'-P energy: -14.751
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -12.274
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -124.897593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.897593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.745744 (E_RNA)
where:
Base-Base interactions energy: -83.992
where: short stacking energy: -33.255
Base-Backbone interact. energy: 0.663
local terms energy: -48.417477
where:
bonds (distance) C4'-P energy: -6.663
bonds (distance) P-C4' energy: -14.156
flat angles C4'-P-C4' energy: -13.364
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -4.805
Dist. restrs. and SS energy: 6.848 (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: 3
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -113.780883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.780883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.259013 (E_RNA)
where:
Base-Base interactions energy: -73.775
where: short stacking energy: -25.052
Base-Backbone interact. energy: -0.075
local terms energy: -43.409039
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -8.136
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -4.153
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -224.637835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.637835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.149119 (E_RNA)
where:
Base-Base interactions energy: -149.161
where: short stacking energy: -57.547
Base-Backbone interact. energy: -0.559
local terms energy: -75.440557
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -9.765
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -16.057
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -211.627757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.627757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.674293 (E_RNA)
where:
Base-Base interactions energy: -140.752
where: short stacking energy: -50.636
Base-Backbone interact. energy: -1.499
local terms energy: -69.423282
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -13.646
flat angles P-C4'-P energy: -7.004
tors. eta vs tors. theta energy: -15.312
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: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -202.716247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.133350 (E_RNA)
where:
Base-Base interactions energy: -128.010
where: short stacking energy: -44.249
Base-Backbone interact. energy: -0.320
local terms energy: -74.803127
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -12.686
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -11.971
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: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -203.459471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.459471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.143260 (E_RNA)
where:
Base-Base interactions energy: -134.644
where: short stacking energy: -50.913
Base-Backbone interact. energy: -0.597
local terms energy: -69.269114
where:
bonds (distance) C4'-P energy: -14.758
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -13.706
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -188.710064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.710064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.620183 (E_RNA)
where:
Base-Base interactions energy: -130.281
where: short stacking energy: -59.059
Base-Backbone interact. energy: -0.128
local terms energy: -62.925315
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -12.529
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -190.568154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.568154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.274685 (E_RNA)
where:
Base-Base interactions energy: -121.862
where: short stacking energy: -51.523
Base-Backbone interact. energy: -0.125
local terms energy: -69.491030
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -11.687
flat angles C4'-P-C4' energy: -17.130
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -15.487
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -149.499868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.499868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.276527 (E_RNA)
where:
Base-Base interactions energy: -90.424
where: short stacking energy: -31.723
Base-Backbone interact. energy: 0.656
local terms energy: -62.662174
where:
bonds (distance) C4'-P energy: -13.663
bonds (distance) P-C4' energy: -12.783
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -9.738
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -104.728743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.728743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.808924 (E_RNA)
where:
Base-Base interactions energy: -70.036
where: short stacking energy: -24.070
Base-Backbone interact. energy: -0.244
local terms energy: -47.223281
where:
bonds (distance) C4'-P energy: -10.473
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -11.207
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -1.323
Dist. restrs. and SS energy: 12.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -222.925092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.070558 (E_RNA)
where:
Base-Base interactions energy: -151.489
where: short stacking energy: -62.314
Base-Backbone interact. energy: -0.574
local terms energy: -71.007152
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -13.226
flat angles C4'-P-C4' energy: -15.645
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -15.432
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -215.500117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.500117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.773072 (E_RNA)
where:
Base-Base interactions energy: -140.658
where: short stacking energy: -52.469
Base-Backbone interact. energy: -1.290
local terms energy: -74.824953
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -17.277
flat angles P-C4'-P energy: -9.522
tors. eta vs tors. theta energy: -17.331
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: 7
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -212.129074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.129074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.255855 (E_RNA)
where:
Base-Base interactions energy: -140.944
where: short stacking energy: -62.117
Base-Backbone interact. energy: -0.549
local terms energy: -70.763097
where:
bonds (distance) C4'-P energy: -9.196
bonds (distance) P-C4' energy: -15.272
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -15.621
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -193.282233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.130908 (E_RNA)
where:
Base-Base interactions energy: -129.038
where: short stacking energy: -52.244
Base-Backbone interact. energy: 1.962
local terms energy: -67.079570
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -12.181
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -222.223412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.223412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.249646 (E_RNA)
where:
Base-Base interactions energy: -146.655
where: short stacking energy: -64.704
Base-Backbone interact. energy: -0.627
local terms energy: -75.966846
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -15.736
flat angles C4'-P-C4' energy: -11.198
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -19.266
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: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -174.850335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.865644 (E_RNA)
where:
Base-Base interactions energy: -119.620
where: short stacking energy: -62.289
Base-Backbone interact. energy: 0.026
local terms energy: -63.272464
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -11.112
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -4.201
tors. eta vs tors. theta energy: -17.111
Dist. restrs. and SS energy: 8.015 (S_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: 126
Temperature: 1.285714
Total energy: -142.576245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.576245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.078777 (E_RNA)
where:
Base-Base interactions energy: -103.235
where: short stacking energy: -36.429
Base-Backbone interact. energy: 0.834
local terms energy: -45.645894
where:
bonds (distance) C4'-P energy: -9.636
bonds (distance) P-C4' energy: -9.294
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -9.476
tors. eta vs tors. theta energy: -7.484
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.968 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -102.618321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.618321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.698102 (E_RNA)
where:
Base-Base interactions energy: -70.705
where: short stacking energy: -33.165
Base-Backbone interact. energy: 0.282
local terms energy: -43.533137
where:
bonds (distance) C4'-P energy: -11.587
bonds (distance) P-C4' energy: -13.778
flat angles C4'-P-C4' energy: -9.438
flat angles P-C4'-P energy: -5.135
tors. eta vs tors. theta energy: -3.595
Dist. restrs. and SS energy: 11.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -223.613511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.784754 (E_RNA)
where:
Base-Base interactions energy: -147.618
where: short stacking energy: -63.771
Base-Backbone interact. energy: -0.093
local terms energy: -76.073244
where:
bonds (distance) C4'-P energy: -13.342
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -17.873
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -214.609138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.892928 (E_RNA)
where:
Base-Base interactions energy: -146.618
where: short stacking energy: -58.438
Base-Backbone interact. energy: -0.588
local terms energy: -67.687274
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -13.725
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -5.096
tors. eta vs tors. theta energy: -13.938
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -220.328239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.328239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.748899 (E_RNA)
where:
Base-Base interactions energy: -146.151
where: short stacking energy: -59.005
Base-Backbone interact. energy: -0.968
local terms energy: -73.629663
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -15.181
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -7.440
tors. eta vs tors. theta energy: -18.462
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -215.419973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.419973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.683161 (E_RNA)
where:
Base-Base interactions energy: -136.607
where: short stacking energy: -60.016
Base-Backbone interact. energy: -0.149
local terms energy: -79.015575
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -202.902929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.902929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.091218 (E_RNA)
where:
Base-Base interactions energy: -140.665
where: short stacking energy: -53.980
Base-Backbone interact. energy: -0.175
local terms energy: -64.481605
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -16.050
flat angles C4'-P-C4' energy: -13.684
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -14.767
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -167.126310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.126310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.344621 (E_RNA)
where:
Base-Base interactions energy: -111.082
where: short stacking energy: -52.002
Base-Backbone interact. energy: -0.433
local terms energy: -61.829436
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -9.284
flat angles C4'-P-C4' energy: -14.484
flat angles P-C4'-P energy: -10.048
tors. eta vs tors. theta energy: -13.992
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -158.611263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.611263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.828883 (E_RNA)
where:
Base-Base interactions energy: -94.475
where: short stacking energy: -49.854
Base-Backbone interact. energy: -0.344
local terms energy: -70.580271
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -11.746
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -118.747562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.207058 (E_RNA)
where:
Base-Base interactions energy: -81.014
where: short stacking energy: -25.142
Base-Backbone interact. energy: -0.414
local terms energy: -43.778381
where:
bonds (distance) C4'-P energy: -11.489
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -9.544
flat angles P-C4'-P energy: -1.717
tors. eta vs tors. theta energy: -4.358
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -221.833146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.969052 (E_RNA)
where:
Base-Base interactions energy: -143.781
where: short stacking energy: -62.040
Base-Backbone interact. energy: -0.395
local terms energy: -78.975190
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -18.855
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -14.558
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -230.656879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.656879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.085803 (E_RNA)
where:
Base-Base interactions energy: -147.890
where: short stacking energy: -65.790
Base-Backbone interact. energy: -0.562
local terms energy: -83.024471
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -16.264
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -16.225
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -233.821599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.821599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.941350 (E_RNA)
where:
Base-Base interactions energy: -154.597
where: short stacking energy: -65.588
Base-Backbone interact. energy: -0.375
local terms energy: -78.969018
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -18.060
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -19.153
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -204.709947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.709947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.058962 (E_RNA)
where:
Base-Base interactions energy: -136.610
where: short stacking energy: -50.100
Base-Backbone interact. energy: -1.335
local terms energy: -68.246285
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -14.723
flat angles C4'-P-C4' energy: -12.043
flat angles P-C4'-P energy: -11.310
tors. eta vs tors. theta energy: -16.071
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -180.764663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.360691 (E_RNA)
where:
Base-Base interactions energy: -116.204
where: short stacking energy: -42.282
Base-Backbone interact. energy: -0.055
local terms energy: -68.101658
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -11.593
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -187.809276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.809276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.225531 (E_RNA)
where:
Base-Base interactions energy: -129.510
where: short stacking energy: -43.579
Base-Backbone interact. energy: -0.448
local terms energy: -58.955637
where:
bonds (distance) C4'-P energy: -12.562
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -8.810
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -9.483
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -130.759140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.759140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.784538 (E_RNA)
where:
Base-Base interactions energy: -82.325
where: short stacking energy: -33.100
Base-Backbone interact. energy: -1.945
local terms energy: -55.514377
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -9.196
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -6.064
Dist. restrs. and SS energy: 9.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -94.785247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.785247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.942048 (E_RNA)
where:
Base-Base interactions energy: -64.024
where: short stacking energy: -25.967
Base-Backbone interact. energy: 0.645
local terms energy: -51.076012
where:
bonds (distance) C4'-P energy: -9.002
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -7.056
tors. eta vs tors. theta energy: -1.078
Dist. restrs. and SS energy: 15.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -218.363188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.575538 (E_RNA)
where:
Base-Base interactions energy: -145.070
where: short stacking energy: -61.097
Base-Backbone interact. energy: -0.322
local terms energy: -73.183993
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -14.094
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -16.681
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -228.793841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.883192 (E_RNA)
where:
Base-Base interactions energy: -156.329
where: short stacking energy: -66.149
Base-Backbone interact. energy: -0.670
local terms energy: -71.883711
where:
bonds (distance) C4'-P energy: -17.167
bonds (distance) P-C4' energy: -11.433
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -16.554
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -233.491086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.491086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.597351 (E_RNA)
where:
Base-Base interactions energy: -151.484
where: short stacking energy: -71.616
Base-Backbone interact. energy: 0.064
local terms energy: -82.966872
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -12.757
flat angles P-C4'-P energy: -12.583
tors. eta vs tors. theta energy: -20.122
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -184.119317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.513345 (E_RNA)
where:
Base-Base interactions energy: -126.947
where: short stacking energy: -53.949
Base-Backbone interact. energy: -0.413
local terms energy: -60.153338
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -2.244
tors. eta vs tors. theta energy: -10.904
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -203.946472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.946472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.031708 (E_RNA)
where:
Base-Base interactions energy: -138.537
where: short stacking energy: -53.238
Base-Backbone interact. energy: -0.401
local terms energy: -65.323052
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -12.690
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -181.543472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.969302 (E_RNA)
where:
Base-Base interactions energy: -115.987
where: short stacking energy: -41.853
Base-Backbone interact. energy: -0.606
local terms energy: -66.865296
where:
bonds (distance) C4'-P energy: -14.625
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -7.634
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -126.967043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.967043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.975824 (E_RNA)
where:
Base-Base interactions energy: -74.256
where: short stacking energy: -27.334
Base-Backbone interact. energy: 0.571
local terms energy: -60.290725
where:
bonds (distance) C4'-P energy: -13.727
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -5.305
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -91.576620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.535904 (E_RNA)
where:
Base-Base interactions energy: -51.110
where: short stacking energy: -24.026
Base-Backbone interact. energy: -0.546
local terms energy: -46.880519
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -11.271
flat angles P-C4'-P energy: -7.797
tors. eta vs tors. theta energy: 1.223
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: 8
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -226.468382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.468382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.525959 (E_RNA)
where:
Base-Base interactions energy: -150.917
where: short stacking energy: -64.375
Base-Backbone interact. energy: -0.739
local terms energy: -74.869332
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -6.571
tors. eta vs tors. theta energy: -14.851
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -207.170736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.449757 (E_RNA)
where:
Base-Base interactions energy: -136.909
where: short stacking energy: -55.900
Base-Backbone interact. energy: -0.274
local terms energy: -70.266608
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -10.882
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -14.331
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -227.742968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.828905 (E_RNA)
where:
Base-Base interactions energy: -150.384
where: short stacking energy: -60.933
Base-Backbone interact. energy: -0.585
local terms energy: -77.805507
where:
bonds (distance) C4'-P energy: -12.970
bonds (distance) P-C4' energy: -11.796
flat angles C4'-P-C4' energy: -18.814
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -20.013
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -191.217628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.041720 (E_RNA)
where:
Base-Base interactions energy: -129.091
where: short stacking energy: -50.939
Base-Backbone interact. energy: -0.248
local terms energy: -65.702956
where:
bonds (distance) C4'-P energy: -12.891
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -14.629
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -11.586
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: 5, replica: 1
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -189.858761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.944823 (E_RNA)
where:
Base-Base interactions energy: -121.748
where: short stacking energy: -49.454
Base-Backbone interact. energy: -0.790
local terms energy: -68.407565
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -12.289
flat angles C4'-P-C4' energy: -15.415
flat angles P-C4'-P energy: -9.257
tors. eta vs tors. theta energy: -11.959
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -187.610200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.222821 (E_RNA)
where:
Base-Base interactions energy: -126.415
where: short stacking energy: -51.805
Base-Backbone interact. energy: -0.089
local terms energy: -65.261295
where:
bonds (distance) C4'-P energy: -9.799
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -13.743
flat angles P-C4'-P energy: -12.039
tors. eta vs tors. theta energy: -12.161
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -116.781477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.781477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.733758 (E_RNA)
where:
Base-Base interactions energy: -63.919
where: short stacking energy: -25.325
Base-Backbone interact. energy: -0.362
local terms energy: -59.453159
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -11.248
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -4.519
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -99.101758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.398155 (E_RNA)
where:
Base-Base interactions energy: -57.158
where: short stacking energy: -22.821
Base-Backbone interact. energy: -0.662
local terms energy: -49.517012
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -15.583
flat angles C4'-P-C4' energy: -6.731
flat angles P-C4'-P energy: -10.364
tors. eta vs tors. theta energy: -0.222
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -238.882963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.882963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.114442 (E_RNA)
where:
Base-Base interactions energy: -156.180
where: short stacking energy: -69.354
Base-Backbone interact. energy: -0.753
local terms energy: -82.181671
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -11.578
tors. eta vs tors. theta energy: -17.439
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: 2, replica: 4
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -234.167982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.053864 (E_RNA)
where:
Base-Base interactions energy: -154.585
where: short stacking energy: -66.776
Base-Backbone interact. energy: -0.124
local terms energy: -80.344694
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -13.213
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -20.188
Dist. restrs. and SS energy: 0.886 (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: 7
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -206.876761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.876761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.416596 (E_RNA)
where:
Base-Base interactions energy: -135.877
where: short stacking energy: -57.989
Base-Backbone interact. energy: -0.072
local terms energy: -71.467696
where:
bonds (distance) C4'-P energy: -10.339
bonds (distance) P-C4' energy: -21.765
flat angles C4'-P-C4' energy: -14.433
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -16.697
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: 4, replica: 6
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -191.815315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.815315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.446549 (E_RNA)
where:
Base-Base interactions energy: -124.860
where: short stacking energy: -46.481
Base-Backbone interact. energy: -0.268
local terms energy: -70.318330
where:
bonds (distance) C4'-P energy: -11.984
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -12.847
flat angles P-C4'-P energy: -10.286
tors. eta vs tors. theta energy: -14.687
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: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -186.163627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.163627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.793031 (E_RNA)
where:
Base-Base interactions energy: -124.888
where: short stacking energy: -50.828
Base-Backbone interact. energy: -0.688
local terms energy: -61.217402
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -12.481
flat angles C4'-P-C4' energy: -10.762
flat angles P-C4'-P energy: -7.632
tors. eta vs tors. theta energy: -13.652
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: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -178.975813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.160760 (E_RNA)
where:
Base-Base interactions energy: -122.112
where: short stacking energy: -43.510
Base-Backbone interact. energy: -0.377
local terms energy: -56.672171
where:
bonds (distance) C4'-P energy: -9.399
bonds (distance) P-C4' energy: -14.314
flat angles C4'-P-C4' energy: -14.632
flat angles P-C4'-P energy: -7.754
tors. eta vs tors. theta energy: -10.573
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: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -136.282406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.438223 (E_RNA)
where:
Base-Base interactions energy: -83.671
where: short stacking energy: -35.842
Base-Backbone interact. energy: -0.994
local terms energy: -54.773414
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -6.669
flat angles P-C4'-P energy: -10.692
tors. eta vs tors. theta energy: -10.091
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -119.187697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.187697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.536326 (E_RNA)
where:
Base-Base interactions energy: -75.088
where: short stacking energy: -31.847
Base-Backbone interact. energy: -0.346
local terms energy: -52.176217
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -9.717
flat angles C4'-P-C4' energy: -5.778
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -7.064
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -230.169324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.169324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.252790 (E_RNA)
where:
Base-Base interactions energy: -147.034
where: short stacking energy: -59.511
Base-Backbone interact. energy: -0.120
local terms energy: -83.903867
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -18.307
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -230.160010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.160010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.322472 (E_RNA)
where:
Base-Base interactions energy: -153.125
where: short stacking energy: -65.495
Base-Backbone interact. energy: -0.445
local terms energy: -76.752703
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -19.863
flat angles C4'-P-C4' energy: -13.353
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -14.582
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: 3, replica: 7
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -211.356134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.356134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.755852 (E_RNA)
where:
Base-Base interactions energy: -135.747
where: short stacking energy: -53.451
Base-Backbone interact. energy: -0.933
local terms energy: -75.075510
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -16.492
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -186.257617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.257617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.593906 (E_RNA)
where:
Base-Base interactions energy: -125.499
where: short stacking energy: -55.407
Base-Backbone interact. energy: -0.427
local terms energy: -63.667737
where:
bonds (distance) C4'-P energy: -10.206
bonds (distance) P-C4' energy: -13.018
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -7.723
tors. eta vs tors. theta energy: -16.943
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: 5, replica: 5
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -189.666420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.411327 (E_RNA)
where:
Base-Base interactions energy: -124.201
where: short stacking energy: -43.976
Base-Backbone interact. energy: -0.413
local terms energy: -65.797817
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -16.475
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -10.078
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -172.574518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.561128 (E_RNA)
where:
Base-Base interactions energy: -113.326
where: short stacking energy: -37.192
Base-Backbone interact. energy: -0.630
local terms energy: -59.605213
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -11.550
flat angles P-C4'-P energy: -6.875
tors. eta vs tors. theta energy: -10.030
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -137.163177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.163177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.626511 (E_RNA)
where:
Base-Base interactions energy: -90.983
where: short stacking energy: -33.777
Base-Backbone interact. energy: -0.326
local terms energy: -50.351521
where:
bonds (distance) C4'-P energy: -9.354
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -11.281
flat angles P-C4'-P energy: -4.789
tors. eta vs tors. theta energy: -4.554
Dist. restrs. and SS energy: 4.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -92.101446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.834741 (E_RNA)
where:
Base-Base interactions energy: -61.936
where: short stacking energy: -18.356
Base-Backbone interact. energy: -0.905
local terms energy: -35.994570
where:
bonds (distance) C4'-P energy: -11.400
bonds (distance) P-C4' energy: -13.315
flat angles C4'-P-C4' energy: -11.942
flat angles P-C4'-P energy: 1.350
tors. eta vs tors. theta energy: -0.688
Dist. restrs. and SS energy: 6.733 (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: 133
Temperature: 0.900000
Total energy: -237.700209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.183328 (E_RNA)
where:
Base-Base interactions energy: -154.715
where: short stacking energy: -66.906
Base-Backbone interact. energy: -0.451
local terms energy: -84.540154
where:
bonds (distance) C4'-P energy: -17.867
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -17.876
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -220.868390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.868390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.992423 (E_RNA)
where:
Base-Base interactions energy: -141.288
where: short stacking energy: -58.830
Base-Backbone interact. energy: 0.237
local terms energy: -80.122814
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -17.479
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -16.415
Dist. restrs. and SS energy: 0.124 (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: 7
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -216.028216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.028216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.237686 (E_RNA)
where:
Base-Base interactions energy: -138.030
where: short stacking energy: -61.437
Base-Backbone interact. energy: -0.877
local terms energy: -80.736346
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -15.848
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -203.439588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.488275 (E_RNA)
where:
Base-Base interactions energy: -140.975
where: short stacking energy: -57.302
Base-Backbone interact. energy: 0.272
local terms energy: -64.622566
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -13.348
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -7.807
tors. eta vs tors. theta energy: -18.074
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -179.050572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.899412 (E_RNA)
where:
Base-Base interactions energy: -119.554
where: short stacking energy: -58.819
Base-Backbone interact. energy: -0.185
local terms energy: -63.160506
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -13.086
flat angles C4'-P-C4' energy: -13.895
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -13.193
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -187.491252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.491252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.651645 (E_RNA)
where:
Base-Base interactions energy: -128.838
where: short stacking energy: -45.377
Base-Backbone interact. energy: 0.080
local terms energy: -60.681983
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -15.826
flat angles C4'-P-C4' energy: -13.341
flat angles P-C4'-P energy: -4.660
tors. eta vs tors. theta energy: -9.443
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -141.651843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.651843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.588086 (E_RNA)
where:
Base-Base interactions energy: -98.858
where: short stacking energy: -40.734
Base-Backbone interact. energy: -0.265
local terms energy: -48.465114
where:
bonds (distance) C4'-P energy: -8.394
bonds (distance) P-C4' energy: -14.951
flat angles C4'-P-C4' energy: -13.955
flat angles P-C4'-P energy: -3.823
tors. eta vs tors. theta energy: -7.341
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -91.991628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.991628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.235160 (E_RNA)
where:
Base-Base interactions energy: -55.685
where: short stacking energy: -19.072
Base-Backbone interact. energy: 1.313
local terms energy: -51.153706
where:
bonds (distance) C4'-P energy: -15.380
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -7.827
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -2.006
Dist. restrs. and SS energy: 13.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -237.601656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.601656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.841448 (E_RNA)
where:
Base-Base interactions energy: -162.282
where: short stacking energy: -70.736
Base-Backbone interact. energy: -0.433
local terms energy: -75.285581
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -8.792
tors. eta vs tors. theta energy: -18.774
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -227.089588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.145456 (E_RNA)
where:
Base-Base interactions energy: -145.862
where: short stacking energy: -59.782
Base-Backbone interact. energy: -0.658
local terms energy: -80.625580
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -14.948
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -16.104
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -218.453309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.453309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.631131 (E_RNA)
where:
Base-Base interactions energy: -146.316
where: short stacking energy: -61.705
Base-Backbone interact. energy: -0.176
local terms energy: -72.139096
where:
bonds (distance) C4'-P energy: -13.909
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -13.467
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -16.937
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -211.250098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.250098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.770498 (E_RNA)
where:
Base-Base interactions energy: -143.840
where: short stacking energy: -63.637
Base-Backbone interact. energy: -0.528
local terms energy: -68.676602
where:
bonds (distance) C4'-P energy: -12.578
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -7.369
tors. eta vs tors. theta energy: -14.676
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -197.049726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.049726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.176549 (E_RNA)
where:
Base-Base interactions energy: -131.659
where: short stacking energy: -58.294
Base-Backbone interact. energy: -0.020
local terms energy: -66.497705
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -12.382
flat angles P-C4'-P energy: -3.995
tors. eta vs tors. theta energy: -15.103
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: 6
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -158.473639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.473639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.964388 (E_RNA)
where:
Base-Base interactions energy: -93.964
where: short stacking energy: -43.444
Base-Backbone interact. energy: -0.567
local terms energy: -68.432674
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -10.050
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -15.283
Dist. restrs. and SS energy: 4.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -123.094512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.094512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.587154 (E_RNA)
where:
Base-Base interactions energy: -74.385
where: short stacking energy: -26.116
Base-Backbone interact. energy: -0.411
local terms energy: -53.891735
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -5.259
flat angles P-C4'-P energy: -7.471
tors. eta vs tors. theta energy: -3.184
Dist. restrs. and SS energy: 5.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -132.619390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.184543 (E_RNA)
where:
Base-Base interactions energy: -78.781
where: short stacking energy: -40.284
Base-Backbone interact. energy: -0.692
local terms energy: -64.711089
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -9.505
Dist. restrs. and SS energy: 11.565 (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: 135
Temperature: 0.900000
Total energy: -236.887177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.887177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.921049 (E_RNA)
where:
Base-Base interactions energy: -165.434
where: short stacking energy: -75.356
Base-Backbone interact. energy: -0.513
local terms energy: -73.400728
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -16.565
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -18.405
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -228.656837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.656837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.746325 (E_RNA)
where:
Base-Base interactions energy: -150.920
where: short stacking energy: -68.580
Base-Backbone interact. energy: -0.039
local terms energy: -79.251675
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -17.301
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -18.429
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -234.362036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.362036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.414399 (E_RNA)
where:
Base-Base interactions energy: -152.555
where: short stacking energy: -65.101
Base-Backbone interact. energy: -0.730
local terms energy: -82.506467
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -16.564
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -178.883906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.883906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.407166 (E_RNA)
where:
Base-Base interactions energy: -107.170
where: short stacking energy: -40.908
Base-Backbone interact. energy: -0.789
local terms energy: -72.569952
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -14.646
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -13.153
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -197.602013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.041959 (E_RNA)
where:
Base-Base interactions energy: -136.897
where: short stacking energy: -53.305
Base-Backbone interact. energy: -0.332
local terms energy: -61.773316
where:
bonds (distance) C4'-P energy: -12.904
bonds (distance) P-C4' energy: -13.809
flat angles C4'-P-C4' energy: -11.140
flat angles P-C4'-P energy: -7.798
tors. eta vs tors. theta energy: -16.122
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -153.231457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.231457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.891653 (E_RNA)
where:
Base-Base interactions energy: -108.932
where: short stacking energy: -39.516
Base-Backbone interact. energy: -0.736
local terms energy: -48.697070
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -12.420
flat angles C4'-P-C4' energy: -11.146
flat angles P-C4'-P energy: -6.354
tors. eta vs tors. theta energy: -5.244
Dist. restrs. and SS energy: 4.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -153.075544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.075544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.831083 (E_RNA)
where:
Base-Base interactions energy: -97.234
where: short stacking energy: -32.090
Base-Backbone interact. energy: -0.507
local terms energy: -59.546812
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -12.948
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 3.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -147.207526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.362139 (E_RNA)
where:
Base-Base interactions energy: -97.004
where: short stacking energy: -38.573
Base-Backbone interact. energy: 0.535
local terms energy: -53.893435
where:
bonds (distance) C4'-P energy: -6.928
bonds (distance) P-C4' energy: -11.457
flat angles C4'-P-C4' energy: -17.233
flat angles P-C4'-P energy: -9.049
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -233.496394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.496394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.558272 (E_RNA)
where:
Base-Base interactions energy: -156.068
where: short stacking energy: -66.416
Base-Backbone interact. energy: -0.254
local terms energy: -80.399102
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: -17.837
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -213.376713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.434148 (E_RNA)
where:
Base-Base interactions energy: -135.427
where: short stacking energy: -55.079
Base-Backbone interact. energy: -0.016
local terms energy: -77.990595
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -18.422
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -14.067
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -219.845348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.845348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.980814 (E_RNA)
where:
Base-Base interactions energy: -145.808
where: short stacking energy: -63.433
Base-Backbone interact. energy: -1.184
local terms energy: -73.858943
where:
bonds (distance) C4'-P energy: -13.644
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -17.646
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -15.141
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -190.982211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.982211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.573355 (E_RNA)
where:
Base-Base interactions energy: -118.679
where: short stacking energy: -38.898
Base-Backbone interact. energy: -0.658
local terms energy: -74.088833
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -17.238
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -9.164
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -202.126976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.117120 (E_RNA)
where:
Base-Base interactions energy: -129.878
where: short stacking energy: -50.731
Base-Backbone interact. energy: -0.308
local terms energy: -72.931525
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -14.817
flat angles C4'-P-C4' energy: -15.929
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -13.119
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: 6, replica: 2
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -152.197759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.197759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.450704 (E_RNA)
where:
Base-Base interactions energy: -97.891
where: short stacking energy: -35.915
Base-Backbone interact. energy: -1.042
local terms energy: -59.491315
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -12.352
flat angles C4'-P-C4' energy: -12.428
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -11.273
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -166.102302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.102302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.911712 (E_RNA)
where:
Base-Base interactions energy: -104.446
where: short stacking energy: -41.189
Base-Backbone interact. energy: -0.953
local terms energy: -63.512486
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -11.657
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -10.851
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -162.269879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.269879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.597891 (E_RNA)
where:
Base-Base interactions energy: -105.117
where: short stacking energy: -40.110
Base-Backbone interact. energy: -0.182
local terms energy: -61.298509
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -10.586
Dist. restrs. and SS energy: 4.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -226.745977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.745977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.159521 (E_RNA)
where:
Base-Base interactions energy: -151.345
where: short stacking energy: -64.748
Base-Backbone interact. energy: -0.372
local terms energy: -75.949880
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -16.930
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -17.553
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -218.714940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.944394 (E_RNA)
where:
Base-Base interactions energy: -137.380
where: short stacking energy: -48.906
Base-Backbone interact. energy: -0.092
local terms energy: -81.472589
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -10.677
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -217.367711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.577371 (E_RNA)
where:
Base-Base interactions energy: -144.320
where: short stacking energy: -59.519
Base-Backbone interact. energy: -0.493
local terms energy: -73.107464
where:
bonds (distance) C4'-P energy: -17.254
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -13.043
flat angles P-C4'-P energy: -11.494
tors. eta vs tors. theta energy: -14.919
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -206.645128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.645128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.011828 (E_RNA)
where:
Base-Base interactions energy: -129.503
where: short stacking energy: -50.837
Base-Backbone interact. energy: -0.546
local terms energy: -77.184422
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -9.867
tors. eta vs tors. theta energy: -14.627
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -175.017451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.262623 (E_RNA)
where:
Base-Base interactions energy: -120.602
where: short stacking energy: -46.236
Base-Backbone interact. energy: -0.678
local terms energy: -53.982481
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -15.300
flat angles C4'-P-C4' energy: -13.497
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -4.809
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -171.098007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.098007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.867156 (E_RNA)
where:
Base-Base interactions energy: -106.889
where: short stacking energy: -42.832
Base-Backbone interact. energy: 0.631
local terms energy: -69.180589
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -12.711
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -12.319
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -153.351999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.351999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.322960 (E_RNA)
where:
Base-Base interactions energy: -89.891
where: short stacking energy: -37.045
Base-Backbone interact. energy: -0.483
local terms energy: -66.949273
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -18.096
flat angles C4'-P-C4' energy: -18.862
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -8.730
Dist. restrs. and SS energy: 3.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -169.359086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.194888 (E_RNA)
where:
Base-Base interactions energy: -115.005
where: short stacking energy: -32.768
Base-Backbone interact. energy: -0.213
local terms energy: -57.976371
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -9.477
flat angles C4'-P-C4' energy: -11.733
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -11.948
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: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -232.774539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.774539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.238888 (E_RNA)
where:
Base-Base interactions energy: -149.676
where: short stacking energy: -68.222
Base-Backbone interact. energy: -0.135
local terms energy: -83.643410
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -17.465
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -14.852
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -218.089057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.237216 (E_RNA)
where:
Base-Base interactions energy: -143.261
where: short stacking energy: -58.176
Base-Backbone interact. energy: -0.213
local terms energy: -74.762721
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -15.955
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -225.066315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.066315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.290376 (E_RNA)
where:
Base-Base interactions energy: -148.277
where: short stacking energy: -60.916
Base-Backbone interact. energy: -0.451
local terms energy: -77.648811
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -16.777
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -16.598
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -211.619380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.848141 (E_RNA)
where:
Base-Base interactions energy: -152.115
where: short stacking energy: -66.487
Base-Backbone interact. energy: -0.960
local terms energy: -59.438442
where:
bonds (distance) C4'-P energy: -10.723
bonds (distance) P-C4' energy: -5.535
flat angles C4'-P-C4' energy: -15.831
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -16.246
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -198.411919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.411919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.702489 (E_RNA)
where:
Base-Base interactions energy: -125.497
where: short stacking energy: -46.642
Base-Backbone interact. energy: -0.845
local terms energy: -72.360940
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -14.290
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -10.254
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: 3
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -177.628586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.281266 (E_RNA)
where:
Base-Base interactions energy: -115.928
where: short stacking energy: -40.643
Base-Backbone interact. energy: -0.766
local terms energy: -63.513606
where:
bonds (distance) C4'-P energy: -12.158
bonds (distance) P-C4' energy: -13.591
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -160.670657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.355460 (E_RNA)
where:
Base-Base interactions energy: -104.012
where: short stacking energy: -35.354
Base-Backbone interact. energy: -0.823
local terms energy: -56.519946
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -12.219
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -3.013
tors. eta vs tors. theta energy: -10.595
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: 8, replica: 6
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -155.738775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.738775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.542371 (E_RNA)
where:
Base-Base interactions energy: -103.910
where: short stacking energy: -35.130
Base-Backbone interact. energy: -0.357
local terms energy: -55.275002
where:
bonds (distance) C4'-P energy: -13.585
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -11.897
flat angles P-C4'-P energy: -3.301
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -235.464647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.464647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.875539 (E_RNA)
where:
Base-Base interactions energy: -147.352
where: short stacking energy: -62.607
Base-Backbone interact. energy: -0.365
local terms energy: -88.213938
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -15.925
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -226.426585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.558851 (E_RNA)
where:
Base-Base interactions energy: -147.320
where: short stacking energy: -59.075
Base-Backbone interact. energy: -0.521
local terms energy: -78.717897
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -9.518
tors. eta vs tors. theta energy: -16.912
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -207.369237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.369237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.446525 (E_RNA)
where:
Base-Base interactions energy: -137.424
where: short stacking energy: -55.276
Base-Backbone interact. energy: -0.439
local terms energy: -71.232841
where:
bonds (distance) C4'-P energy: -7.073
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -13.052
tors. eta vs tors. theta energy: -13.361
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -210.863572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.863572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.115217 (E_RNA)
where:
Base-Base interactions energy: -135.099
where: short stacking energy: -57.304
Base-Backbone interact. energy: -0.687
local terms energy: -75.542506
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -16.533
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -15.005
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -188.280110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.955375 (E_RNA)
where:
Base-Base interactions energy: -119.315
where: short stacking energy: -44.666
Base-Backbone interact. energy: -0.721
local terms energy: -68.919336
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -12.777
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -9.940
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -168.346861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.616884 (E_RNA)
where:
Base-Base interactions energy: -116.466
where: short stacking energy: -43.324
Base-Backbone interact. energy: -1.496
local terms energy: -52.654288
where:
bonds (distance) C4'-P energy: -12.472
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -3.488
tors. eta vs tors. theta energy: -8.381
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -177.787635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.787635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.149764 (E_RNA)
where:
Base-Base interactions energy: -121.096
where: short stacking energy: -46.396
Base-Backbone interact. energy: -0.565
local terms energy: -59.447916
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -10.842
flat angles P-C4'-P energy: -7.842
tors. eta vs tors. theta energy: -10.991
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -161.494219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.494219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.762281 (E_RNA)
where:
Base-Base interactions energy: -111.248
where: short stacking energy: -38.197
Base-Backbone interact. energy: 2.265
local terms energy: -57.882929
where:
bonds (distance) C4'-P energy: -10.751
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -5.134
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -12.673
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -230.512070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.512070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.641949 (E_RNA)
where:
Base-Base interactions energy: -155.542
where: short stacking energy: -71.817
Base-Backbone interact. energy: -0.559
local terms energy: -74.540639
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -14.712
flat angles C4'-P-C4' energy: -16.936
flat angles P-C4'-P energy: -6.521
tors. eta vs tors. theta energy: -18.452
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -219.840662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.338908 (E_RNA)
where:
Base-Base interactions energy: -138.724
where: short stacking energy: -57.459
Base-Backbone interact. energy: -0.372
local terms energy: -81.243151
where:
bonds (distance) C4'-P energy: -16.576
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -18.746
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -17.642
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -229.235195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.503727 (E_RNA)
where:
Base-Base interactions energy: -153.570
where: short stacking energy: -66.738
Base-Backbone interact. energy: -1.016
local terms energy: -74.917147
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -198.230509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.230509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.678926 (E_RNA)
where:
Base-Base interactions energy: -139.900
where: short stacking energy: -49.999
Base-Backbone interact. energy: -0.378
local terms energy: -60.400766
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -10.657
flat angles C4'-P-C4' energy: -11.267
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -10.028
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: 5, replica: 1
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -191.907922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.877785 (E_RNA)
where:
Base-Base interactions energy: -132.299
where: short stacking energy: -49.155
Base-Backbone interact. energy: -0.819
local terms energy: -59.759932
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -14.530
flat angles C4'-P-C4' energy: -12.022
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 0.970 (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: 2
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -184.070754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.070754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.269690 (E_RNA)
where:
Base-Base interactions energy: -118.262
where: short stacking energy: -53.128
Base-Backbone interact. energy: 0.409
local terms energy: -67.416111
where:
bonds (distance) C4'-P energy: -13.275
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -7.992
tors. eta vs tors. theta energy: -10.690
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: 7, replica: 6
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -153.741134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.741134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.157115 (E_RNA)
where:
Base-Base interactions energy: -104.072
where: short stacking energy: -46.476
Base-Backbone interact. energy: -0.191
local terms energy: -55.893528
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -10.911
flat angles C4'-P-C4' energy: -10.570
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -12.807
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -145.695849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.695849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.952188 (E_RNA)
where:
Base-Base interactions energy: -101.405
where: short stacking energy: -37.970
Base-Backbone interact. energy: -0.768
local terms energy: -46.103955
where:
bonds (distance) C4'-P energy: -11.398
bonds (distance) P-C4' energy: -9.264
flat angles C4'-P-C4' energy: -10.512
flat angles P-C4'-P energy: -4.077
tors. eta vs tors. theta energy: -10.853
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -244.582269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.582269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.118704 (E_RNA)
where:
Base-Base interactions energy: -161.024
where: short stacking energy: -71.937
Base-Backbone interact. energy: -0.608
local terms energy: -83.486031
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -15.652
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -19.030
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: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -219.282887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.282887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.310742 (E_RNA)
where:
Base-Base interactions energy: -133.749
where: short stacking energy: -52.656
Base-Backbone interact. energy: -0.772
local terms energy: -85.789958
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -18.922
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: 3, replica: 5
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -221.761215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.789242 (E_RNA)
where:
Base-Base interactions energy: -143.477
where: short stacking energy: -58.623
Base-Backbone interact. energy: -0.306
local terms energy: -79.825456
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -18.835
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: -18.267
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -187.525626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.956848 (E_RNA)
where:
Base-Base interactions energy: -121.803
where: short stacking energy: -50.468
Base-Backbone interact. energy: 0.310
local terms energy: -66.464352
where:
bonds (distance) C4'-P energy: -11.375
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -16.496
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -8.501
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -194.861916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.861916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.975477 (E_RNA)
where:
Base-Base interactions energy: -135.020
where: short stacking energy: -53.763
Base-Backbone interact. energy: -0.306
local terms energy: -62.649575
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -11.870
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: -12.005
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -188.170591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.509171 (E_RNA)
where:
Base-Base interactions energy: -127.319
where: short stacking energy: -45.657
Base-Backbone interact. energy: -0.795
local terms energy: -60.770164
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -12.982
flat angles P-C4'-P energy: -6.517
tors. eta vs tors. theta energy: -7.961
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -144.081793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.081793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.414064 (E_RNA)
where:
Base-Base interactions energy: -105.439
where: short stacking energy: -35.869
Base-Backbone interact. energy: -0.105
local terms energy: -44.672012
where:
bonds (distance) C4'-P energy: -7.988
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -3.872
flat angles P-C4'-P energy: -6.263
tors. eta vs tors. theta energy: -8.332
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -132.508025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.508025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.810201 (E_RNA)
where:
Base-Base interactions energy: -90.365
where: short stacking energy: -33.352
Base-Backbone interact. energy: 1.722
local terms energy: -46.989286
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -13.023
flat angles C4'-P-C4' energy: -0.991
flat angles P-C4'-P energy: -8.350
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -232.405265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.562758 (E_RNA)
where:
Base-Base interactions energy: -151.548
where: short stacking energy: -63.484
Base-Backbone interact. energy: -0.467
local terms energy: -80.547680
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -19.399
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -224.863063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.095320 (E_RNA)
where:
Base-Base interactions energy: -150.341
where: short stacking energy: -64.009
Base-Backbone interact. energy: -0.593
local terms energy: -74.160488
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -15.025
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -14.507
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -223.242643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.242643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.101832 (E_RNA)
where:
Base-Base interactions energy: -140.943
where: short stacking energy: -60.068
Base-Backbone interact. energy: -0.271
local terms energy: -82.996282
where:
bonds (distance) C4'-P energy: -16.332
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -17.866
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -179.425184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.767306 (E_RNA)
where:
Base-Base interactions energy: -122.372
where: short stacking energy: -47.692
Base-Backbone interact. energy: -0.802
local terms energy: -59.982735
where:
bonds (distance) C4'-P energy: -11.673
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -10.894
flat angles P-C4'-P energy: -9.756
tors. eta vs tors. theta energy: -7.675
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -187.552243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.552243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.803295 (E_RNA)
where:
Base-Base interactions energy: -132.591
where: short stacking energy: -48.058
Base-Backbone interact. energy: 2.641
local terms energy: -57.853545
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -10.867
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -12.746
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -205.592251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.592251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.936005 (E_RNA)
where:
Base-Base interactions energy: -132.577
where: short stacking energy: -50.101
Base-Backbone interact. energy: -0.249
local terms energy: -73.456249
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -12.592
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -13.901
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -149.406526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.406526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.837184 (E_RNA)
where:
Base-Base interactions energy: -94.159
where: short stacking energy: -32.662
Base-Backbone interact. energy: 0.246
local terms energy: -60.324925
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -15.654
flat angles C4'-P-C4' energy: -15.709
flat angles P-C4'-P energy: -6.118
tors. eta vs tors. theta energy: -5.508
Dist. restrs. and SS energy: 4.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -133.019698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.019698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.275641 (E_RNA)
where:
Base-Base interactions energy: -93.099
where: short stacking energy: -34.267
Base-Backbone interact. energy: -0.293
local terms energy: -51.455009
where:
bonds (distance) C4'-P energy: -12.983
bonds (distance) P-C4' energy: -12.464
flat angles C4'-P-C4' energy: -15.093
flat angles P-C4'-P energy: -8.455
tors. eta vs tors. theta energy: -2.460
Dist. restrs. and SS energy: 9.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -234.031447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.031447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.206726 (E_RNA)
where:
Base-Base interactions energy: -156.415
where: short stacking energy: -68.992
Base-Backbone interact. energy: -0.220
local terms energy: -78.603766
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -14.049
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -19.665
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -221.354335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.354335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.647123 (E_RNA)
where:
Base-Base interactions energy: -145.639
where: short stacking energy: -64.004
Base-Backbone interact. energy: -1.238
local terms energy: -75.415714
where:
bonds (distance) C4'-P energy: -12.226
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -7.808
tors. eta vs tors. theta energy: -17.032
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -228.177984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.224741 (E_RNA)
where:
Base-Base interactions energy: -146.539
where: short stacking energy: -62.962
Base-Backbone interact. energy: -0.379
local terms energy: -81.494448
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -18.521
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -197.099139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.099139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.186803 (E_RNA)
where:
Base-Base interactions energy: -131.909
where: short stacking energy: -47.440
Base-Backbone interact. energy: -1.827
local terms energy: -63.522279
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -10.475
flat angles C4'-P-C4' energy: -15.144
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -9.724
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -183.169277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.169277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.256655 (E_RNA)
where:
Base-Base interactions energy: -113.072
where: short stacking energy: -41.492
Base-Backbone interact. energy: -1.153
local terms energy: -71.031092
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -13.085
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -196.587342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.587342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.360305 (E_RNA)
where:
Base-Base interactions energy: -140.107
where: short stacking energy: -58.582
Base-Backbone interact. energy: -0.246
local terms energy: -57.008035
where:
bonds (distance) C4'-P energy: -13.913
bonds (distance) P-C4' energy: -12.355
flat angles C4'-P-C4' energy: -11.871
flat angles P-C4'-P energy: -3.721
tors. eta vs tors. theta energy: -15.149
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: 7, replica: 3
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -135.040628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.146547 (E_RNA)
where:
Base-Base interactions energy: -84.479
where: short stacking energy: -38.101
Base-Backbone interact. energy: -0.715
local terms energy: -58.988742
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -13.660
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -7.647
Dist. restrs. and SS energy: 8.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -130.531522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.200917 (E_RNA)
where:
Base-Base interactions energy: -84.485
where: short stacking energy: -25.412
Base-Backbone interact. energy: -0.087
local terms energy: -56.482276
where:
bonds (distance) C4'-P energy: -10.715
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -11.662
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -6.983
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -230.062038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.062038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.236429 (E_RNA)
where:
Base-Base interactions energy: -150.057
where: short stacking energy: -63.024
Base-Backbone interact. energy: -0.147
local terms energy: -80.475677
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -17.237
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -18.296
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -225.767473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.767473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.962080 (E_RNA)
where:
Base-Base interactions energy: -145.111
where: short stacking energy: -63.166
Base-Backbone interact. energy: -1.325
local terms energy: -79.526563
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -216.240329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.611679 (E_RNA)
where:
Base-Base interactions energy: -151.004
where: short stacking energy: -56.420
Base-Backbone interact. energy: -0.315
local terms energy: -67.847185
where:
bonds (distance) C4'-P energy: -4.736
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -15.824
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -194.108323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.108323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.730569 (E_RNA)
where:
Base-Base interactions energy: -133.799
where: short stacking energy: -50.675
Base-Backbone interact. energy: -0.525
local terms energy: -60.407190
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -14.140
flat angles C4'-P-C4' energy: -10.724
flat angles P-C4'-P energy: -11.212
tors. eta vs tors. theta energy: -10.970
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -190.413740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.923151 (E_RNA)
where:
Base-Base interactions energy: -124.238
where: short stacking energy: -46.280
Base-Backbone interact. energy: -0.510
local terms energy: -66.889905
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -12.299
flat angles C4'-P-C4' energy: -12.244
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -10.558
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -184.761802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.761802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.227988 (E_RNA)
where:
Base-Base interactions energy: -122.240
where: short stacking energy: -49.997
Base-Backbone interact. energy: 0.441
local terms energy: -64.428588
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -8.885
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -16.477
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: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -133.575819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.575819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.882692 (E_RNA)
where:
Base-Base interactions energy: -77.124
where: short stacking energy: -30.336
Base-Backbone interact. energy: -0.596
local terms energy: -63.227043
where:
bonds (distance) C4'-P energy: -13.847
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -7.080
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -120.060569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.060569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.412488 (E_RNA)
where:
Base-Base interactions energy: -88.990
where: short stacking energy: -29.851
Base-Backbone interact. energy: -0.094
local terms energy: -38.165434
where:
bonds (distance) C4'-P energy: -11.982
bonds (distance) P-C4' energy: -12.223
flat angles C4'-P-C4' energy: -8.919
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: 1.239
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -220.029849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.029849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.379002 (E_RNA)
where:
Base-Base interactions energy: -145.629
where: short stacking energy: -60.920
Base-Backbone interact. energy: -0.209
local terms energy: -76.730467
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -15.037
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -16.574
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -213.606299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.606299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.388829 (E_RNA)
where:
Base-Base interactions energy: -141.943
where: short stacking energy: -59.169
Base-Backbone interact. energy: 2.841
local terms energy: -75.287007
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -11.901
Dist. restrs. and SS energy: 0.783 (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: 5
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -217.453798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.212243 (E_RNA)
where:
Base-Base interactions energy: -146.376
where: short stacking energy: -66.064
Base-Backbone interact. energy: -0.147
local terms energy: -72.519244
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -11.595
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -18.597
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -218.974473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.974473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.263298 (E_RNA)
where:
Base-Base interactions energy: -145.373
where: short stacking energy: -59.211
Base-Backbone interact. energy: 0.165
local terms energy: -74.054593
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -10.411
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -16.125
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -186.662522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.931219 (E_RNA)
where:
Base-Base interactions energy: -123.414
where: short stacking energy: -46.574
Base-Backbone interact. energy: 0.596
local terms energy: -67.113677
where:
bonds (distance) C4'-P energy: -7.603
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -10.102
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -182.282547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.282547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.685323 (E_RNA)
where:
Base-Base interactions energy: -116.920
where: short stacking energy: -49.655
Base-Backbone interact. energy: -1.540
local terms energy: -64.225103
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -12.542
flat angles C4'-P-C4' energy: -17.332
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: -8.808
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -155.118731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.389448 (E_RNA)
where:
Base-Base interactions energy: -97.987
where: short stacking energy: -35.400
Base-Backbone interact. energy: -0.447
local terms energy: -60.082310
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -7.486
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -8.062
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -121.847628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.847628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.518537 (E_RNA)
where:
Base-Base interactions energy: -85.743
where: short stacking energy: -30.916
Base-Backbone interact. energy: -0.137
local terms energy: -41.638852
where:
bonds (distance) C4'-P energy: -5.872
bonds (distance) P-C4' energy: -13.399
flat angles C4'-P-C4' energy: -13.470
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: -1.589
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: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -228.057587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.057587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.187238 (E_RNA)
where:
Base-Base interactions energy: -151.838
where: short stacking energy: -67.089
Base-Backbone interact. energy: -0.429
local terms energy: -78.491864
where:
bonds (distance) C4'-P energy: -12.718
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -19.514
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -221.727629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.949789 (E_RNA)
where:
Base-Base interactions energy: -149.368
where: short stacking energy: -59.762
Base-Backbone interact. energy: -0.752
local terms energy: -71.829604
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -14.926
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -212.894743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.352987 (E_RNA)
where:
Base-Base interactions energy: -139.038
where: short stacking energy: -53.516
Base-Backbone interact. energy: -0.632
local terms energy: -73.683296
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -10.653
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -16.993
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -206.968799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.968799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.180693 (E_RNA)
where:
Base-Base interactions energy: -139.311
where: short stacking energy: -57.048
Base-Backbone interact. energy: -0.262
local terms energy: -68.205260
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -10.808
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -12.862
tors. eta vs tors. theta energy: -10.591
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -182.362302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.996274 (E_RNA)
where:
Base-Base interactions energy: -123.501
where: short stacking energy: -52.763
Base-Backbone interact. energy: 1.886
local terms energy: -62.381027
where:
bonds (distance) C4'-P energy: -12.063
bonds (distance) P-C4' energy: -13.227
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -9.127
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -181.401531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.313613 (E_RNA)
where:
Base-Base interactions energy: -116.125
where: short stacking energy: -44.658
Base-Backbone interact. energy: -0.603
local terms energy: -65.585141
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -11.753
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -8.589
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -156.340326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.340326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.381706 (E_RNA)
where:
Base-Base interactions energy: -95.570
where: short stacking energy: -33.551
Base-Backbone interact. energy: -1.179
local terms energy: -60.730018
where:
bonds (distance) C4'-P energy: -11.668
bonds (distance) P-C4' energy: -13.232
flat angles C4'-P-C4' energy: -20.161
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -8.356
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -140.649957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.649957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.877643 (E_RNA)
where:
Base-Base interactions energy: -87.324
where: short stacking energy: -33.405
Base-Backbone interact. energy: 0.802
local terms energy: -58.355333
where:
bonds (distance) C4'-P energy: -17.114
bonds (distance) P-C4' energy: -13.478
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -6.381
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -230.635621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.635621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.774512 (E_RNA)
where:
Base-Base interactions energy: -150.318
where: short stacking energy: -65.736
Base-Backbone interact. energy: -0.576
local terms energy: -80.883499
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -20.280
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -231.839095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.839095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.892845 (E_RNA)
where:
Base-Base interactions energy: -154.293
where: short stacking energy: -66.215
Base-Backbone interact. energy: -0.502
local terms energy: -77.097643
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -10.706
tors. eta vs tors. theta energy: -19.596
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -225.193078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.193078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.444017 (E_RNA)
where:
Base-Base interactions energy: -156.636
where: short stacking energy: -67.070
Base-Backbone interact. energy: -0.960
local terms energy: -67.848462
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -11.939
flat angles P-C4'-P energy: -9.389
tors. eta vs tors. theta energy: -17.219
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -221.159215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.374018 (E_RNA)
where:
Base-Base interactions energy: -155.030
where: short stacking energy: -65.914
Base-Backbone interact. energy: -0.150
local terms energy: -68.883633
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -13.672
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: -15.355
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -171.694947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.694947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.542510 (E_RNA)
where:
Base-Base interactions energy: -117.521
where: short stacking energy: -40.967
Base-Backbone interact. energy: 0.392
local terms energy: -55.413921
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -12.489
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -5.959
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -175.095627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.495009 (E_RNA)
where:
Base-Base interactions energy: -113.066
where: short stacking energy: -39.642
Base-Backbone interact. energy: -0.496
local terms energy: -63.933027
where:
bonds (distance) C4'-P energy: -13.642
bonds (distance) P-C4' energy: -13.881
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -10.064
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: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -162.836105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.819674 (E_RNA)
where:
Base-Base interactions energy: -108.164
where: short stacking energy: -45.602
Base-Backbone interact. energy: -0.962
local terms energy: -54.693742
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -11.936
flat angles C4'-P-C4' energy: -9.676
flat angles P-C4'-P energy: -3.295
tors. eta vs tors. theta energy: -13.676
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -130.491137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.470732 (E_RNA)
where:
Base-Base interactions energy: -90.205
where: short stacking energy: -18.067
Base-Backbone interact. energy: -0.316
local terms energy: -45.084799
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -5.618
flat angles C4'-P-C4' energy: -7.172
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -3.062
Dist. restrs. and SS energy: 4.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -235.392111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.392111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.829307 (E_RNA)
where:
Base-Base interactions energy: -152.557
where: short stacking energy: -67.112
Base-Backbone interact. energy: -0.525
local terms energy: -82.747340
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -13.411
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -19.321
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: 4
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -224.071068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.416335 (E_RNA)
where:
Base-Base interactions energy: -148.830
where: short stacking energy: -62.300
Base-Backbone interact. energy: -0.388
local terms energy: -75.970532
where:
bonds (distance) C4'-P energy: -9.942
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -18.077
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -209.057767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.057767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.093674 (E_RNA)
where:
Base-Base interactions energy: -145.937
where: short stacking energy: -59.701
Base-Backbone interact. energy: -0.314
local terms energy: -62.842882
where:
bonds (distance) C4'-P energy: -10.812
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -11.362
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -12.361
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -205.788182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.208780 (E_RNA)
where:
Base-Base interactions energy: -133.004
where: short stacking energy: -53.182
Base-Backbone interact. energy: -0.213
local terms energy: -72.992169
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -13.588
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -14.731
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: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -175.706172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.706172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.224649 (E_RNA)
where:
Base-Base interactions energy: -109.853
where: short stacking energy: -34.172
Base-Backbone interact. energy: -0.541
local terms energy: -67.295148
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -20.337
flat angles C4'-P-C4' energy: -12.717
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -11.793
Dist. restrs. and SS energy: 1.518 (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: 1
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -171.895226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.748059 (E_RNA)
where:
Base-Base interactions energy: -118.226
where: short stacking energy: -47.381
Base-Backbone interact. energy: 0.364
local terms energy: -54.886331
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -14.546
flat angles C4'-P-C4' energy: -13.338
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -9.536
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: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -163.846948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.846948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.639110 (E_RNA)
where:
Base-Base interactions energy: -112.172
where: short stacking energy: -40.225
Base-Backbone interact. energy: -0.893
local terms energy: -51.747012
where:
bonds (distance) C4'-P energy: -5.965
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -10.302
flat angles P-C4'-P energy: -9.468
tors. eta vs tors. theta energy: -10.275
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -113.403009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.403009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.304655 (E_RNA)
where:
Base-Base interactions energy: -81.078
where: short stacking energy: -32.130
Base-Backbone interact. energy: 1.776
local terms energy: -45.003071
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -11.292
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -1.594
tors. eta vs tors. theta energy: -2.453
Dist. restrs. and SS energy: 10.902 (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: 149
Temperature: 0.900000
Total energy: -235.555772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.905843 (E_RNA)
where:
Base-Base interactions energy: -151.281
where: short stacking energy: -65.962
Base-Backbone interact. energy: -0.504
local terms energy: -84.120886
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -15.642
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -21.473
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: 2, replica: 5
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -214.976115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.056769 (E_RNA)
where:
Base-Base interactions energy: -138.675
where: short stacking energy: -59.783
Base-Backbone interact. energy: -0.212
local terms energy: -76.170154
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -12.033
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -224.430069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.430069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.700845 (E_RNA)
where:
Base-Base interactions energy: -149.652
where: short stacking energy: -67.241
Base-Backbone interact. energy: -0.630
local terms energy: -76.630788
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -12.459
flat angles C4'-P-C4' energy: -18.164
flat angles P-C4'-P energy: -9.013
tors. eta vs tors. theta energy: -23.302
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -199.607928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.607928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.822319 (E_RNA)
where:
Base-Base interactions energy: -134.495
where: short stacking energy: -57.337
Base-Backbone interact. energy: -0.399
local terms energy: -64.928490
where:
bonds (distance) C4'-P energy: -10.260
bonds (distance) P-C4' energy: -19.763
flat angles C4'-P-C4' energy: -16.695
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -8.775
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -152.974381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.069639 (E_RNA)
where:
Base-Base interactions energy: -106.147
where: short stacking energy: -44.626
Base-Backbone interact. energy: -0.647
local terms energy: -50.275935
where:
bonds (distance) C4'-P energy: -9.185
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -11.274
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -184.161481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.834455 (E_RNA)
where:
Base-Base interactions energy: -115.929
where: short stacking energy: -37.616
Base-Backbone interact. energy: -0.132
local terms energy: -68.985285
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -16.702
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -10.964
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -152.861035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.861035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.687098 (E_RNA)
where:
Base-Base interactions energy: -96.464
where: short stacking energy: -29.407
Base-Backbone interact. energy: -1.166
local terms energy: -57.057437
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -11.424
flat angles C4'-P-C4' energy: -12.580
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -7.326
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: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -140.191340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.609408 (E_RNA)
where:
Base-Base interactions energy: -90.165
where: short stacking energy: -26.059
Base-Backbone interact. energy: -0.281
local terms energy: -54.163168
where:
bonds (distance) C4'-P energy: -12.357
bonds (distance) P-C4' energy: -15.964
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -1.122
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -227.347049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.347049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.452632 (E_RNA)
where:
Base-Base interactions energy: -147.573
where: short stacking energy: -63.053
Base-Backbone interact. energy: -0.299
local terms energy: -79.580423
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -15.767
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -230.342323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.631833 (E_RNA)
where:
Base-Base interactions energy: -146.216
where: short stacking energy: -63.078
Base-Backbone interact. energy: -0.378
local terms energy: -84.037503
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -20.182
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: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -213.358443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.358443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.748766 (E_RNA)
where:
Base-Base interactions energy: -139.422
where: short stacking energy: -55.401
Base-Backbone interact. energy: -0.351
local terms energy: -74.308001
where:
bonds (distance) C4'-P energy: -13.249
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -18.631
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -12.389
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -181.185492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.185492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.853514 (E_RNA)
where:
Base-Base interactions energy: -116.102
where: short stacking energy: -48.953
Base-Backbone interact. energy: -0.380
local terms energy: -67.371336
where:
bonds (distance) C4'-P energy: -14.587
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -11.599
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -194.730413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.730413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.985277 (E_RNA)
where:
Base-Base interactions energy: -124.437
where: short stacking energy: -46.562
Base-Backbone interact. energy: -0.627
local terms energy: -69.921628
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -15.596
flat angles P-C4'-P energy: -10.153
tors. eta vs tors. theta energy: -11.663
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -150.815614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.815614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.511711 (E_RNA)
where:
Base-Base interactions energy: -85.999
where: short stacking energy: -37.806
Base-Backbone interact. energy: -0.752
local terms energy: -65.760702
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -20.174
flat angles P-C4'-P energy: -7.965
tors. eta vs tors. theta energy: -7.820
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: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -161.827160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.827160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.598832 (E_RNA)
where:
Base-Base interactions energy: -119.380
where: short stacking energy: -48.675
Base-Backbone interact. energy: 1.284
local terms energy: -51.179620
where:
bonds (distance) C4'-P energy: -14.228
bonds (distance) P-C4' energy: -11.706
flat angles C4'-P-C4' energy: -13.284
flat angles P-C4'-P energy: -4.502
tors. eta vs tors. theta energy: -7.459
Dist. restrs. and SS energy: 4.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -158.230722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.680421 (E_RNA)
where:
Base-Base interactions energy: -102.790
where: short stacking energy: -38.856
Base-Backbone interact. energy: -0.705
local terms energy: -57.638253
where:
bonds (distance) C4'-P energy: -14.611
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -12.173
flat angles P-C4'-P energy: -3.607
tors. eta vs tors. theta energy: -8.156
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -228.641743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.047468 (E_RNA)
where:
Base-Base interactions energy: -148.210
where: short stacking energy: -66.533
Base-Backbone interact. energy: -0.386
local terms energy: -80.451185
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -14.617
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: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -226.351901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.351901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.694860 (E_RNA)
where:
Base-Base interactions energy: -147.118
where: short stacking energy: -63.646
Base-Backbone interact. energy: -0.284
local terms energy: -79.525177
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -15.138
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -17.060
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -235.208094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.208094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.214553 (E_RNA)
where:
Base-Base interactions energy: -154.743
where: short stacking energy: -67.293
Base-Backbone interact. energy: -0.355
local terms energy: -80.125177
where:
bonds (distance) C4'-P energy: -19.895
bonds (distance) P-C4' energy: -12.451
flat angles C4'-P-C4' energy: -14.180
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -18.830
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -204.809681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.809681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.083955 (E_RNA)
where:
Base-Base interactions energy: -130.888
where: short stacking energy: -50.497
Base-Backbone interact. energy: -0.205
local terms energy: -73.990596
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -12.388
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -14.447
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -194.156352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.156352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.834318 (E_RNA)
where:
Base-Base interactions energy: -128.896
where: short stacking energy: -55.183
Base-Backbone interact. energy: -0.444
local terms energy: -65.494684
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -10.390
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -14.325
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: 6, replica: 3
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -147.507306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.769946 (E_RNA)
where:
Base-Base interactions energy: -105.338
where: short stacking energy: -36.075
Base-Backbone interact. energy: 0.194
local terms energy: -44.769935
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -12.307
flat angles C4'-P-C4' energy: -3.909
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -4.181
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -166.499872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.499872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.028204 (E_RNA)
where:
Base-Base interactions energy: -116.161
where: short stacking energy: -51.109
Base-Backbone interact. energy: -0.050
local terms energy: -53.074211
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -9.326
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -9.942
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -138.231628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.365988 (E_RNA)
where:
Base-Base interactions energy: -85.101
where: short stacking energy: -26.881
Base-Backbone interact. energy: 1.681
local terms energy: -58.946332
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -12.575
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -6.257
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -216.320279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.320279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.525151 (E_RNA)
where:
Base-Base interactions energy: -148.664
where: short stacking energy: -58.751
Base-Backbone interact. energy: -0.490
local terms energy: -67.370365
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -13.473
flat angles P-C4'-P energy: -9.078
tors. eta vs tors. theta energy: -11.210
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -214.357620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.357620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.807736 (E_RNA)
where:
Base-Base interactions energy: -140.907
where: short stacking energy: -56.425
Base-Backbone interact. energy: -0.208
local terms energy: -73.692359
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -19.213
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -216.147393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.147393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.177382 (E_RNA)
where:
Base-Base interactions energy: -142.029
where: short stacking energy: -56.038
Base-Backbone interact. energy: -0.310
local terms energy: -73.838100
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -13.534
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -203.777970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.011242 (E_RNA)
where:
Base-Base interactions energy: -133.171
where: short stacking energy: -52.987
Base-Backbone interact. energy: -0.672
local terms energy: -70.506983
where:
bonds (distance) C4'-P energy: -12.429
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -11.892
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -14.002
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -189.521322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.521322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.858492 (E_RNA)
where:
Base-Base interactions energy: -116.633
where: short stacking energy: -42.814
Base-Backbone interact. energy: -0.271
local terms energy: -73.953834
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -15.780
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -13.860
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: 6, replica: 3
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -141.993954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.993954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.328223 (E_RNA)
where:
Base-Base interactions energy: -83.405
where: short stacking energy: -32.016
Base-Backbone interact. energy: -0.461
local terms energy: -60.462529
where:
bonds (distance) C4'-P energy: -12.176
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -6.573
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: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -136.493425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.493425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.818988 (E_RNA)
where:
Base-Base interactions energy: -101.719
where: short stacking energy: -28.653
Base-Backbone interact. energy: -0.413
local terms energy: -38.687539
where:
bonds (distance) C4'-P energy: -9.072
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -8.084
flat angles P-C4'-P energy: -1.568
tors. eta vs tors. theta energy: -5.790
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: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -123.420952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.420952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.097959 (E_RNA)
where:
Base-Base interactions energy: -74.162
where: short stacking energy: -26.453
Base-Backbone interact. energy: -0.505
local terms energy: -54.430931
where:
bonds (distance) C4'-P energy: -15.304
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -11.344
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -2.786
Dist. restrs. and SS energy: 5.677 (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: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -219.206851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.206851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.458157 (E_RNA)
where:
Base-Base interactions energy: -146.112
where: short stacking energy: -58.966
Base-Backbone interact. energy: -0.312
local terms energy: -73.129348
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -9.564
tors. eta vs tors. theta energy: -14.416
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -209.676369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.276738 (E_RNA)
where:
Base-Base interactions energy: -141.492
where: short stacking energy: -58.014
Base-Backbone interact. energy: -0.187
local terms energy: -69.240155
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -13.457
flat angles C4'-P-C4' energy: -9.154
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -14.405
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -211.362402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.362402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.777583 (E_RNA)
where:
Base-Base interactions energy: -133.452
where: short stacking energy: -57.589
Base-Backbone interact. energy: -0.107
local terms energy: -78.218618
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -14.970
flat angles C4'-P-C4' energy: -17.527
flat angles P-C4'-P energy: -11.074
tors. eta vs tors. theta energy: -19.051
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: 4, replica: 8
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -201.129327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.253436 (E_RNA)
where:
Base-Base interactions energy: -134.828
where: short stacking energy: -62.457
Base-Backbone interact. energy: -0.550
local terms energy: -66.875192
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -10.732
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -9.216
tors. eta vs tors. theta energy: -16.286
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: 5, replica: 1
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -194.729489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.940248 (E_RNA)
where:
Base-Base interactions energy: -130.566
where: short stacking energy: -53.427
Base-Backbone interact. energy: -0.690
local terms energy: -64.243145
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -4.726
tors. eta vs tors. theta energy: -14.510
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -138.352957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.352957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.842575 (E_RNA)
where:
Base-Base interactions energy: -90.211
where: short stacking energy: -30.203
Base-Backbone interact. energy: -0.418
local terms energy: -55.369888
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -10.704
flat angles P-C4'-P energy: -4.354
tors. eta vs tors. theta energy: -8.740
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -139.481890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.481890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.267314 (E_RNA)
where:
Base-Base interactions energy: -101.715
where: short stacking energy: -35.747
Base-Backbone interact. energy: -0.585
local terms energy: -47.072941
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -6.048
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -4.393
Dist. restrs. and SS energy: 5.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -101.662199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.881018 (E_RNA)
where:
Base-Base interactions energy: -63.928
where: short stacking energy: -16.339
Base-Backbone interact. energy: -0.273
local terms energy: -42.864904
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -12.693
flat angles C4'-P-C4' energy: -6.507
flat angles P-C4'-P energy: -4.455
tors. eta vs tors. theta energy: -2.286
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -231.086634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.086634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.254263 (E_RNA)
where:
Base-Base interactions energy: -150.623
where: short stacking energy: -60.926
Base-Backbone interact. energy: -0.337
local terms energy: -80.294449
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -16.649
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -19.133
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -205.900319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.900319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.183668 (E_RNA)
where:
Base-Base interactions energy: -134.906
where: short stacking energy: -52.645
Base-Backbone interact. energy: 1.415
local terms energy: -73.271973
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -12.456
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -214.008608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.950364 (E_RNA)
where:
Base-Base interactions energy: -142.784
where: short stacking energy: -56.314
Base-Backbone interact. energy: -0.576
local terms energy: -72.569521
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -12.812
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -199.295063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.295063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.194849 (E_RNA)
where:
Base-Base interactions energy: -138.131
where: short stacking energy: -57.331
Base-Backbone interact. energy: -0.159
local terms energy: -61.904967
where:
bonds (distance) C4'-P energy: -8.630
bonds (distance) P-C4' energy: -15.773
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -13.226
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -214.316162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.316162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.584727 (E_RNA)
where:
Base-Base interactions energy: -141.671
where: short stacking energy: -51.204
Base-Backbone interact. energy: -0.668
local terms energy: -72.980012
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -12.679
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -18.259
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -159.033734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.033734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.068817 (E_RNA)
where:
Base-Base interactions energy: -112.281
where: short stacking energy: -38.240
Base-Backbone interact. energy: 0.555
local terms energy: -52.636492
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -19.609
flat angles C4'-P-C4' energy: -7.549
flat angles P-C4'-P energy: -5.085
tors. eta vs tors. theta energy: -9.218
Dist. restrs. and SS energy: 5.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -126.590717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.512240 (E_RNA)
where:
Base-Base interactions energy: -75.874
where: short stacking energy: -33.366
Base-Backbone interact. energy: 0.338
local terms energy: -60.528237
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -11.386
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -5.191
Dist. restrs. and SS energy: 6.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -148.329405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.329405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.068856 (E_RNA)
where:
Base-Base interactions energy: -97.073
where: short stacking energy: -23.089
Base-Backbone interact. energy: -0.538
local terms energy: -57.131376
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -9.962
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -7.081
Dist. restrs. and SS energy: 5.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -230.782215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.782215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.956079 (E_RNA)
where:
Base-Base interactions energy: -147.148
where: short stacking energy: -62.591
Base-Backbone interact. energy: -0.319
local terms energy: -83.489479
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -17.095
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -17.789
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -233.693130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.016717 (E_RNA)
where:
Base-Base interactions energy: -159.715
where: short stacking energy: -69.167
Base-Backbone interact. energy: -0.340
local terms energy: -77.846039
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -17.644
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -206.605804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.708081 (E_RNA)
where:
Base-Base interactions energy: -135.454
where: short stacking energy: -58.118
Base-Backbone interact. energy: -0.198
local terms energy: -73.093032
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -16.929
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -8.871
tors. eta vs tors. theta energy: -12.619
Dist. restrs. and SS energy: 2.102 (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: 1
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -202.633686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.228702 (E_RNA)
where:
Base-Base interactions energy: -130.491
where: short stacking energy: -44.899
Base-Backbone interact. energy: -0.284
local terms energy: -73.286647
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -18.964
flat angles C4'-P-C4' energy: -15.986
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -10.049
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -192.318727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.318727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.767531 (E_RNA)
where:
Base-Base interactions energy: -130.534
where: short stacking energy: -51.186
Base-Backbone interact. energy: -0.289
local terms energy: -61.944512
where:
bonds (distance) C4'-P energy: -10.954
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -11.553
flat angles P-C4'-P energy: -7.205
tors. eta vs tors. theta energy: -15.773
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: 6, replica: 2
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -108.248042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.248042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.840910 (E_RNA)
where:
Base-Base interactions energy: -56.336
where: short stacking energy: -16.110
Base-Backbone interact. energy: -0.935
local terms energy: -56.209836
where:
bonds (distance) C4'-P energy: -12.402
bonds (distance) P-C4' energy: -17.432
flat angles C4'-P-C4' energy: -10.310
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -2.995
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -146.771906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.557682 (E_RNA)
where:
Base-Base interactions energy: -108.414
where: short stacking energy: -29.203
Base-Backbone interact. energy: -0.145
local terms energy: -41.999073
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -11.244
flat angles C4'-P-C4' energy: -8.578
flat angles P-C4'-P energy: -6.874
tors. eta vs tors. theta energy: -4.256
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: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -134.665695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.665695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.272978 (E_RNA)
where:
Base-Base interactions energy: -83.741
where: short stacking energy: -31.751
Base-Backbone interact. energy: -0.457
local terms energy: -54.074843
where:
bonds (distance) C4'-P energy: -8.130
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -5.609
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -235.944463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.054976 (E_RNA)
where:
Base-Base interactions energy: -161.139
where: short stacking energy: -71.061
Base-Backbone interact. energy: -0.765
local terms energy: -75.069693
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -15.037
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -19.739
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -212.684759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.271124 (E_RNA)
where:
Base-Base interactions energy: -132.480
where: short stacking energy: -53.495
Base-Backbone interact. energy: -0.554
local terms energy: -80.237397
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -19.142
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -197.613297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.613297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.634218 (E_RNA)
where:
Base-Base interactions energy: -125.248
where: short stacking energy: -42.956
Base-Backbone interact. energy: -0.688
local terms energy: -71.698843
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -14.953
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -8.616
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -208.607945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.607945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.790987 (E_RNA)
where:
Base-Base interactions energy: -138.203
where: short stacking energy: -60.398
Base-Backbone interact. energy: -0.973
local terms energy: -70.615481
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -12.077
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -14.187
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -185.232601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.232601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.823440 (E_RNA)
where:
Base-Base interactions energy: -121.096
where: short stacking energy: -46.082
Base-Backbone interact. energy: -0.828
local terms energy: -64.898630
where:
bonds (distance) C4'-P energy: -15.880
bonds (distance) P-C4' energy: -10.904
flat angles C4'-P-C4' energy: -15.592
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -9.340
Dist. restrs. and SS energy: 1.591 (S_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: 156
Temperature: 1.221429
Total energy: -104.102310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.102310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.394101 (E_RNA)
where:
Base-Base interactions energy: -72.295
where: short stacking energy: -27.185
Base-Backbone interact. energy: -0.114
local terms energy: -40.415676
where:
bonds (distance) C4'-P energy: -11.479
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -4.875
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -4.093
Dist. restrs. and SS energy: 8.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -156.833987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.531129 (E_RNA)
where:
Base-Base interactions energy: -110.610
where: short stacking energy: -36.902
Base-Backbone interact. energy: -0.139
local terms energy: -50.566781
where:
bonds (distance) C4'-P energy: -6.609
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -9.839
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -8.724
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -108.507754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.507754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.306118 (E_RNA)
where:
Base-Base interactions energy: -72.277
where: short stacking energy: -28.125
Base-Backbone interact. energy: 0.005
local terms energy: -45.034123
where:
bonds (distance) C4'-P energy: -10.481
bonds (distance) P-C4' energy: -13.761
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -4.985
tors. eta vs tors. theta energy: 0.106
Dist. restrs. and SS energy: 8.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -249.762466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.762466 (E_RNA)
where:
Base-Base interactions energy: -161.781
where: short stacking energy: -69.295
Base-Backbone interact. energy: -0.230
local terms energy: -89.321920
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -15.535
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -21.090
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -199.943984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.943984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.307202 (E_RNA)
where:
Base-Base interactions energy: -129.162
where: short stacking energy: -51.515
Base-Backbone interact. energy: 0.875
local terms energy: -72.038509
where:
bonds (distance) C4'-P energy: -11.437
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -9.872
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -213.912342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.912342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.665979 (E_RNA)
where:
Base-Base interactions energy: -139.349
where: short stacking energy: -57.606
Base-Backbone interact. energy: -0.205
local terms energy: -75.112440
where:
bonds (distance) C4'-P energy: -14.370
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -15.505
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -18.617
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -197.931218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.179364 (E_RNA)
where:
Base-Base interactions energy: -131.665
where: short stacking energy: -49.420
Base-Backbone interact. energy: -0.354
local terms energy: -66.160277
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -8.209
tors. eta vs tors. theta energy: -13.435
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -201.331045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.601962 (E_RNA)
where:
Base-Base interactions energy: -132.887
where: short stacking energy: -50.953
Base-Backbone interact. energy: -0.333
local terms energy: -68.798277
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -14.793
flat angles C4'-P-C4' energy: -16.462
flat angles P-C4'-P energy: -7.492
tors. eta vs tors. theta energy: -14.178
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -156.119875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.119875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.682504 (E_RNA)
where:
Base-Base interactions energy: -100.204
where: short stacking energy: -38.186
Base-Backbone interact. energy: -0.361
local terms energy: -63.552231
where:
bonds (distance) C4'-P energy: -13.351
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -12.369
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -11.112
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -120.324271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.324271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.654453 (E_RNA)
where:
Base-Base interactions energy: -89.072
where: short stacking energy: -29.106
Base-Backbone interact. energy: 1.821
local terms energy: -44.799534
where:
bonds (distance) C4'-P energy: -10.745
bonds (distance) P-C4' energy: -15.240
flat angles C4'-P-C4' energy: -4.776
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -4.580
Dist. restrs. and SS energy: 5.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -100.433039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.571103 (E_RNA)
where:
Base-Base interactions energy: -52.712
where: short stacking energy: -21.544
Base-Backbone interact. energy: -0.480
local terms energy: -58.379208
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -13.177
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -5.023
Dist. restrs. and SS energy: 11.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -201.416126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.416126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.757741 (E_RNA)
where:
Base-Base interactions energy: -129.856
where: short stacking energy: -48.008
Base-Backbone interact. energy: 0.947
local terms energy: -72.848681
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -8.287
tors. eta vs tors. theta energy: -12.444
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -230.611992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.849360 (E_RNA)
where:
Base-Base interactions energy: -153.207
where: short stacking energy: -68.213
Base-Backbone interact. energy: -0.369
local terms energy: -77.574333
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -17.696
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -222.850356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.850356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.987447 (E_RNA)
where:
Base-Base interactions energy: -145.729
where: short stacking energy: -62.758
Base-Backbone interact. energy: -0.104
local terms energy: -78.445941
where:
bonds (distance) C4'-P energy: -15.487
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -17.432
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -17.278
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -205.140635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.151782 (E_RNA)
where:
Base-Base interactions energy: -133.880
where: short stacking energy: -54.712
Base-Backbone interact. energy: 0.345
local terms energy: -71.616364
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -19.861
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -13.175
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -206.943461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.943461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.071820 (E_RNA)
where:
Base-Base interactions energy: -137.054
where: short stacking energy: -62.909
Base-Backbone interact. energy: -0.372
local terms energy: -69.645796
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -12.115
flat angles C4'-P-C4' energy: -12.911
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -15.031
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -159.001894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.600582 (E_RNA)
where:
Base-Base interactions energy: -104.621
where: short stacking energy: -44.129
Base-Backbone interact. energy: -0.391
local terms energy: -59.659496
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -16.566
flat angles C4'-P-C4' energy: -6.067
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -12.450
Dist. restrs. and SS energy: 4.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -80.255548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.255548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.715708 (E_RNA)
where:
Base-Base interactions energy: -43.690
where: short stacking energy: -13.611
Base-Backbone interact. energy: -1.267
local terms energy: -49.298581
where:
bonds (distance) C4'-P energy: -11.527
bonds (distance) P-C4' energy: -11.009
flat angles C4'-P-C4' energy: -16.820
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -0.433
Dist. restrs. and SS energy: 13.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -128.871733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.871733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.059739 (E_RNA)
where:
Base-Base interactions energy: -84.064
where: short stacking energy: -30.804
Base-Backbone interact. energy: -0.333
local terms energy: -46.751982
where:
bonds (distance) C4'-P energy: -5.721
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -6.704
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -6.850
Dist. restrs. and SS energy: 2.188 (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: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -217.591017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.591017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.629961 (E_RNA)
where:
Base-Base interactions energy: -140.788
where: short stacking energy: -55.659
Base-Backbone interact. energy: -0.567
local terms energy: -77.075510
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -17.697
flat angles P-C4'-P energy: -9.566
tors. eta vs tors. theta energy: -12.367
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -227.872902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.929406 (E_RNA)
where:
Base-Base interactions energy: -147.223
where: short stacking energy: -61.077
Base-Backbone interact. energy: 2.446
local terms energy: -83.152618
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -21.197
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -205.117563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.117563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.476514 (E_RNA)
where:
Base-Base interactions energy: -135.677
where: short stacking energy: -61.312
Base-Backbone interact. energy: -0.058
local terms energy: -70.148866
where:
bonds (distance) C4'-P energy: -12.066
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -9.902
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -17.288
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -197.798376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.034072 (E_RNA)
where:
Base-Base interactions energy: -128.028
where: short stacking energy: -46.984
Base-Backbone interact. energy: -0.569
local terms energy: -69.437239
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -13.030
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -13.250
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -207.935169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.935169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.943246 (E_RNA)
where:
Base-Base interactions energy: -138.494
where: short stacking energy: -60.471
Base-Backbone interact. energy: -0.465
local terms energy: -68.984566
where:
bonds (distance) C4'-P energy: -13.040
bonds (distance) P-C4' energy: -12.351
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -15.395
Dist. restrs. and SS energy: 0.008 (S_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: 159
Temperature: 1.221429
Total energy: -176.495068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.144772 (E_RNA)
where:
Base-Base interactions energy: -118.724
where: short stacking energy: -49.215
Base-Backbone interact. energy: 1.205
local terms energy: -63.625716
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -10.042
flat angles C4'-P-C4' energy: -16.318
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -12.917
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: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -79.986709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.986709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.821322 (E_RNA)
where:
Base-Base interactions energy: -47.316
where: short stacking energy: -17.436
Base-Backbone interact. energy: -0.320
local terms energy: -39.184825
where:
bonds (distance) C4'-P energy: -12.588
bonds (distance) P-C4' energy: -12.546
flat angles C4'-P-C4' energy: -8.127
flat angles P-C4'-P energy: -7.797
tors. eta vs tors. theta energy: 1.873
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -142.187113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.187113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.838910 (E_RNA)
where:
Base-Base interactions energy: -94.150
where: short stacking energy: -37.168
Base-Backbone interact. energy: -0.133
local terms energy: -49.555661
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -12.380
flat angles C4'-P-C4' energy: -12.921
flat angles P-C4'-P energy: -4.009
tors. eta vs tors. theta energy: -5.584
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -227.403807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.403807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.467150 (E_RNA)
where:
Base-Base interactions energy: -146.781
where: short stacking energy: -58.007
Base-Backbone interact. energy: -0.554
local terms energy: -80.790803
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -13.313
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -233.481768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.641417 (E_RNA)
where:
Base-Base interactions energy: -151.986
where: short stacking energy: -69.061
Base-Backbone interact. energy: -0.404
local terms energy: -81.251850
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -14.839
flat angles P-C4'-P energy: -11.391
tors. eta vs tors. theta energy: -18.162
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -207.488047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.488047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.988655 (E_RNA)
where:
Base-Base interactions energy: -147.724
where: short stacking energy: -61.134
Base-Backbone interact. energy: -0.327
local terms energy: -59.938160
where:
bonds (distance) C4'-P energy: -7.520
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -12.550
flat angles P-C4'-P energy: -8.787
tors. eta vs tors. theta energy: -12.388
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -212.485640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.887437 (E_RNA)
where:
Base-Base interactions energy: -143.353
where: short stacking energy: -55.820
Base-Backbone interact. energy: -0.023
local terms energy: -69.584690
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -13.474
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -205.633173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.633173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.100489 (E_RNA)
where:
Base-Base interactions energy: -138.468
where: short stacking energy: -54.493
Base-Backbone interact. energy: -0.178
local terms energy: -67.454618
where:
bonds (distance) C4'-P energy: -11.134
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -15.882
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -162.377673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.691178 (E_RNA)
where:
Base-Base interactions energy: -105.531
where: short stacking energy: -30.017
Base-Backbone interact. energy: -0.173
local terms energy: -61.986817
where:
bonds (distance) C4'-P energy: -10.613
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -9.138
Dist. restrs. and SS energy: 5.314 (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: 2
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -122.554987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.554987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.777699 (E_RNA)
where:
Base-Base interactions energy: -82.226
where: short stacking energy: -33.011
Base-Backbone interact. energy: 0.144
local terms energy: -50.696024
where:
bonds (distance) C4'-P energy: -8.348
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: 0.218
Dist. restrs. and SS energy: 10.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -106.889966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.889966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.611091 (E_RNA)
where:
Base-Base interactions energy: -65.984
where: short stacking energy: -24.162
Base-Backbone interact. energy: -0.511
local terms energy: -46.116561
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -11.342
flat angles C4'-P-C4' energy: -10.484
flat angles P-C4'-P energy: -6.548
tors. eta vs tors. theta energy: -4.931
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -228.923922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.923922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.104908 (E_RNA)
where:
Base-Base interactions energy: -147.366
where: short stacking energy: -59.699
Base-Backbone interact. energy: 0.325
local terms energy: -82.350271
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -19.925
flat angles P-C4'-P energy: -9.239
tors. eta vs tors. theta energy: -15.256
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -235.127053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.127053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.140396 (E_RNA)
where:
Base-Base interactions energy: -154.124
where: short stacking energy: -67.003
Base-Backbone interact. energy: -0.290
local terms energy: -80.726820
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -19.247
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -207.452540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.452540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.378401 (E_RNA)
where:
Base-Base interactions energy: -139.304
where: short stacking energy: -52.883
Base-Backbone interact. energy: 0.690
local terms energy: -69.764665
where:
bonds (distance) C4'-P energy: -14.687
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -12.832
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -225.154129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.154129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.515699 (E_RNA)
where:
Base-Base interactions energy: -150.089
where: short stacking energy: -70.263
Base-Backbone interact. energy: 0.757
local terms energy: -76.186959
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -7.418
tors. eta vs tors. theta energy: -16.869
Dist. restrs. and SS energy: 0.362 (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: 5
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -202.073407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.602857 (E_RNA)
where:
Base-Base interactions energy: -134.394
where: short stacking energy: -60.798
Base-Backbone interact. energy: -0.006
local terms energy: -68.479641
where:
bonds (distance) C4'-P energy: -10.584
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: -18.732
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -186.000284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.000284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.261401 (E_RNA)
where:
Base-Base interactions energy: -120.504
where: short stacking energy: -48.050
Base-Backbone interact. energy: -0.236
local terms energy: -67.521878
where:
bonds (distance) C4'-P energy: -13.861
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -17.053
flat angles P-C4'-P energy: -7.948
tors. eta vs tors. theta energy: -13.248
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -146.478711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.172050 (E_RNA)
where:
Base-Base interactions energy: -100.007
where: short stacking energy: -33.102
Base-Backbone interact. energy: -0.525
local terms energy: -53.639317
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -9.043
flat angles P-C4'-P energy: -3.744
tors. eta vs tors. theta energy: -10.319
Dist. restrs. and SS energy: 7.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -101.727749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.727749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.227652 (E_RNA)
where:
Base-Base interactions energy: -74.218
where: short stacking energy: -27.360
Base-Backbone interact. energy: -0.145
local terms energy: -34.864910
where:
bonds (distance) C4'-P energy: -8.693
bonds (distance) P-C4' energy: -10.585
flat angles C4'-P-C4' energy: -6.693
flat angles P-C4'-P energy: -1.652
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -237.990451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.990451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.124183 (E_RNA)
where:
Base-Base interactions energy: -155.392
where: short stacking energy: -71.674
Base-Backbone interact. energy: 0.191
local terms energy: -82.922797
where:
bonds (distance) C4'-P energy: -15.811
bonds (distance) P-C4' energy: -19.429
flat angles C4'-P-C4' energy: -14.013
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -22.415
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: 2, replica: 1
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -223.501400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.501400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.826271 (E_RNA)
where:
Base-Base interactions energy: -148.811
where: short stacking energy: -65.420
Base-Backbone interact. energy: -0.586
local terms energy: -74.429507
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -16.260
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -238.515236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.817469 (E_RNA)
where:
Base-Base interactions energy: -156.480
where: short stacking energy: -68.304
Base-Backbone interact. energy: -0.671
local terms energy: -81.666188
where:
bonds (distance) C4'-P energy: -12.729
bonds (distance) P-C4' energy: -19.525
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -18.325
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -208.092968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.092968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.576233 (E_RNA)
where:
Base-Base interactions energy: -142.442
where: short stacking energy: -60.028
Base-Backbone interact. energy: -0.075
local terms energy: -67.577285
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -14.680
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -15.868
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -182.175129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.175129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.543382 (E_RNA)
where:
Base-Base interactions energy: -125.681
where: short stacking energy: -42.728
Base-Backbone interact. energy: -0.891
local terms energy: -59.970854
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -15.075
flat angles P-C4'-P energy: -0.029
tors. eta vs tors. theta energy: -13.611
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -210.086604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.086604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.322540 (E_RNA)
where:
Base-Base interactions energy: -145.626
where: short stacking energy: -60.133
Base-Backbone interact. energy: -0.038
local terms energy: -66.342872
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -10.518
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -15.181
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -172.754744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.320823 (E_RNA)
where:
Base-Base interactions energy: -113.915
where: short stacking energy: -41.827
Base-Backbone interact. energy: -0.342
local terms energy: -59.064002
where:
bonds (distance) C4'-P energy: -8.196
bonds (distance) P-C4' energy: -14.716
flat angles C4'-P-C4' energy: -13.965
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -10.881
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -148.699176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.296718 (E_RNA)
where:
Base-Base interactions energy: -91.485
where: short stacking energy: -36.087
Base-Backbone interact. energy: -0.899
local terms energy: -62.912054
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -11.125
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -235.365079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.365079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.600782 (E_RNA)
where:
Base-Base interactions energy: -152.185
where: short stacking energy: -67.013
Base-Backbone interact. energy: 0.020
local terms energy: -83.435374
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -237.179171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.179171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.955453 (E_RNA)
where:
Base-Base interactions energy: -154.319
where: short stacking energy: -65.598
Base-Backbone interact. energy: -0.606
local terms energy: -83.725726
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -15.471
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -18.953
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -221.588483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.629311 (E_RNA)
where:
Base-Base interactions energy: -149.360
where: short stacking energy: -61.465
Base-Backbone interact. energy: -0.399
local terms energy: -71.870518
where:
bonds (distance) C4'-P energy: -10.848
bonds (distance) P-C4' energy: -17.971
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -12.624
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -191.530270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.530270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.108489 (E_RNA)
where:
Base-Base interactions energy: -129.152
where: short stacking energy: -46.457
Base-Backbone interact. energy: -0.141
local terms energy: -65.310668
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -13.089
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -11.085
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -203.656658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.879163 (E_RNA)
where:
Base-Base interactions energy: -141.712
where: short stacking energy: -59.501
Base-Backbone interact. energy: 0.257
local terms energy: -63.527693
where:
bonds (distance) C4'-P energy: -11.227
bonds (distance) P-C4' energy: -14.293
flat angles C4'-P-C4' energy: -14.289
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -12.984
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -179.479195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.479195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.052808 (E_RNA)
where:
Base-Base interactions energy: -116.457
where: short stacking energy: -47.736
Base-Backbone interact. energy: -0.443
local terms energy: -63.153084
where:
bonds (distance) C4'-P energy: -12.690
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -11.715
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -11.169
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. 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: -175.759754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.759754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.546643 (E_RNA)
where:
Base-Base interactions energy: -120.228
where: short stacking energy: -54.466
Base-Backbone interact. energy: -0.196
local terms energy: -57.536649
where:
bonds (distance) C4'-P energy: -8.352
bonds (distance) P-C4' energy: -12.077
flat angles C4'-P-C4' energy: -16.438
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -11.827
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -136.963498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.636042 (E_RNA)
where:
Base-Base interactions energy: -85.880
where: short stacking energy: -39.606
Base-Backbone interact. energy: -0.490
local terms energy: -66.674358
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -15.371
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -6.759
Dist. restrs. and SS energy: 15.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -239.665135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.665135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.870060 (E_RNA)
where:
Base-Base interactions energy: -153.845
where: short stacking energy: -67.447
Base-Backbone interact. energy: -1.049
local terms energy: -85.158003
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -21.058
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -232.210306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.210306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.378375 (E_RNA)
where:
Base-Base interactions energy: -151.053
where: short stacking energy: -65.912
Base-Backbone interact. energy: -0.606
local terms energy: -80.718837
where:
bonds (distance) C4'-P energy: -15.232
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -17.272
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -204.910874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.910874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.454094 (E_RNA)
where:
Base-Base interactions energy: -133.761
where: short stacking energy: -55.963
Base-Backbone interact. energy: -0.684
local terms energy: -71.021015
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -10.497
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -185.796347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.293341 (E_RNA)
where:
Base-Base interactions energy: -125.782
where: short stacking energy: -37.210
Base-Backbone interact. energy: -0.370
local terms energy: -61.197673
where:
bonds (distance) C4'-P energy: -12.113
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -10.059
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -193.039474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.039474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.686002 (E_RNA)
where:
Base-Base interactions energy: -128.471
where: short stacking energy: -51.538
Base-Backbone interact. energy: -0.727
local terms energy: -69.488105
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -16.264
flat angles C4'-P-C4' energy: -17.129
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -8.762
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -187.289576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.254968 (E_RNA)
where:
Base-Base interactions energy: -126.116
where: short stacking energy: -55.796
Base-Backbone interact. energy: 1.816
local terms energy: -67.400269
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.444 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -173.729930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.729930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.974258 (E_RNA)
where:
Base-Base interactions energy: -120.441
where: short stacking energy: -37.385
Base-Backbone interact. energy: 1.557
local terms energy: -55.090958
where:
bonds (distance) C4'-P energy: -9.958
bonds (distance) P-C4' energy: -13.621
flat angles C4'-P-C4' energy: -11.172
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -9.716
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -124.818673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.818673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.784929 (E_RNA)
where:
Base-Base interactions energy: -86.495
where: short stacking energy: -38.673
Base-Backbone interact. energy: 0.881
local terms energy: -46.170614
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -14.917
flat angles C4'-P-C4' energy: -2.999
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. 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: -237.644743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.687159 (E_RNA)
where:
Base-Base interactions energy: -156.732
where: short stacking energy: -68.059
Base-Backbone interact. energy: -0.133
local terms energy: -80.822043
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -16.935
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -20.996
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -225.781093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.781093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.999495 (E_RNA)
where:
Base-Base interactions energy: -145.719
where: short stacking energy: -58.823
Base-Backbone interact. energy: -0.261
local terms energy: -80.375441
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -17.946
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -16.781
Dist. restrs. and SS energy: 0.218 (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: 1
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -199.437500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.437500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.052146 (E_RNA)
where:
Base-Base interactions energy: -135.917
where: short stacking energy: -56.897
Base-Backbone interact. energy: 0.086
local terms energy: -65.782154
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -15.477
flat angles P-C4'-P energy: -7.243
tors. eta vs tors. theta energy: -9.937
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -190.458354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.458354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.624496 (E_RNA)
where:
Base-Base interactions energy: -126.968
where: short stacking energy: -45.185
Base-Backbone interact. energy: -0.633
local terms energy: -65.023618
where:
bonds (distance) C4'-P energy: -15.615
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -12.326
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -10.837
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -181.483259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.374098 (E_RNA)
where:
Base-Base interactions energy: -127.098
where: short stacking energy: -45.285
Base-Backbone interact. energy: -0.238
local terms energy: -56.037800
where:
bonds (distance) C4'-P energy: -14.468
bonds (distance) P-C4' energy: -10.686
flat angles C4'-P-C4' energy: -13.229
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -7.928
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: 6, replica: 5
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -185.151617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.151617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.311776 (E_RNA)
where:
Base-Base interactions energy: -129.894
where: short stacking energy: -45.717
Base-Backbone interact. energy: -0.528
local terms energy: -54.890080
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -10.718
flat angles C4'-P-C4' energy: -12.639
flat angles P-C4'-P energy: -9.846
tors. eta vs tors. theta energy: -7.699
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -183.776092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.776092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.568990 (E_RNA)
where:
Base-Base interactions energy: -120.845
where: short stacking energy: -42.059
Base-Backbone interact. energy: -0.304
local terms energy: -67.500401
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -7.216
tors. eta vs tors. theta energy: -14.196
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -115.664190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.664190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.899692 (E_RNA)
where:
Base-Base interactions energy: -74.302
where: short stacking energy: -33.950
Base-Backbone interact. energy: -0.544
local terms energy: -52.243953
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -12.960
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: 0.859
Dist. restrs. and SS energy: 10.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -229.963633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.963633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.284847 (E_RNA)
where:
Base-Base interactions energy: -144.873
where: short stacking energy: -63.104
Base-Backbone interact. energy: -0.249
local terms energy: -85.163189
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -18.919
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: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -223.557356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.557356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.786951 (E_RNA)
where:
Base-Base interactions energy: -149.763
where: short stacking energy: -63.823
Base-Backbone interact. energy: -0.343
local terms energy: -73.680515
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -17.670
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -198.356390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.356390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.716178 (E_RNA)
where:
Base-Base interactions energy: -132.366
where: short stacking energy: -51.367
Base-Backbone interact. energy: -0.256
local terms energy: -67.853549
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -12.962
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -13.563
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -187.049513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.911251 (E_RNA)
where:
Base-Base interactions energy: -122.728
where: short stacking energy: -49.460
Base-Backbone interact. energy: 0.449
local terms energy: -66.632522
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -14.949
flat angles C4'-P-C4' energy: -14.504
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -10.781
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: 5, replica: 5
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -201.542673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.542673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.224523 (E_RNA)
where:
Base-Base interactions energy: -131.162
where: short stacking energy: -49.136
Base-Backbone interact. energy: -0.482
local terms energy: -70.580125
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -12.776
flat angles C4'-P-C4' energy: -18.526
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -12.003
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -164.050726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.050726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.844990 (E_RNA)
where:
Base-Base interactions energy: -114.315
where: short stacking energy: -43.242
Base-Backbone interact. energy: -0.124
local terms energy: -54.491616
where:
bonds (distance) C4'-P energy: -12.600
bonds (distance) P-C4' energy: -13.794
flat angles C4'-P-C4' energy: -13.255
flat angles P-C4'-P energy: -6.804
tors. eta vs tors. theta energy: -8.038
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -176.874576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.369275 (E_RNA)
where:
Base-Base interactions energy: -119.973
where: short stacking energy: -49.990
Base-Backbone interact. energy: -0.234
local terms energy: -60.161989
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -13.487
flat angles C4'-P-C4' energy: -15.573
flat angles P-C4'-P energy: -1.117
tors. eta vs tors. theta energy: -15.015
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: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -127.790342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.232977 (E_RNA)
where:
Base-Base interactions energy: -81.829
where: short stacking energy: -34.245
Base-Backbone interact. energy: 0.237
local terms energy: -52.640734
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -7.640
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -1.952
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: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -245.370501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.370501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.685037 (E_RNA)
where:
Base-Base interactions energy: -158.080
where: short stacking energy: -72.543
Base-Backbone interact. energy: 0.277
local terms energy: -88.294597
where:
bonds (distance) C4'-P energy: -20.237
bonds (distance) P-C4' energy: -14.927
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -232.146013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.146013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.200815 (E_RNA)
where:
Base-Base interactions energy: -146.851
where: short stacking energy: -59.912
Base-Backbone interact. energy: 0.575
local terms energy: -85.925189
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -18.789
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -18.942
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -202.215271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.591117 (E_RNA)
where:
Base-Base interactions energy: -133.449
where: short stacking energy: -50.848
Base-Backbone interact. energy: -0.338
local terms energy: -69.804292
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -10.831
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -207.969094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.172044 (E_RNA)
where:
Base-Base interactions energy: -133.717
where: short stacking energy: -49.723
Base-Backbone interact. energy: -0.373
local terms energy: -75.082405
where:
bonds (distance) C4'-P energy: -17.236
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -11.604
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -188.747020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.747020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.031812 (E_RNA)
where:
Base-Base interactions energy: -121.390
where: short stacking energy: -44.921
Base-Backbone interact. energy: -0.293
local terms energy: -67.348360
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -16.459
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -6.531
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: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -172.328998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.328998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.290869 (E_RNA)
where:
Base-Base interactions energy: -120.213
where: short stacking energy: -49.009
Base-Backbone interact. energy: -0.436
local terms energy: -56.856862
where:
bonds (distance) C4'-P energy: -4.366
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -16.364
flat angles P-C4'-P energy: -6.730
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -160.544407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.062786 (E_RNA)
where:
Base-Base interactions energy: -114.383
where: short stacking energy: -43.844
Base-Backbone interact. energy: -0.187
local terms energy: -56.080861
where:
bonds (distance) C4'-P energy: -15.658
bonds (distance) P-C4' energy: -11.648
flat angles C4'-P-C4' energy: -11.782
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: 8.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -123.271706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.271706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.959821 (E_RNA)
where:
Base-Base interactions energy: -84.820
where: short stacking energy: -35.087
Base-Backbone interact. energy: 0.587
local terms energy: -46.093883
where:
bonds (distance) C4'-P energy: -8.610
bonds (distance) P-C4' energy: -9.997
flat angles C4'-P-C4' energy: -12.487
flat angles P-C4'-P energy: -6.828
tors. eta vs tors. theta energy: -8.172
Dist. restrs. and SS energy: 6.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -232.597857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.597857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.724103 (E_RNA)
where:
Base-Base interactions energy: -156.834
where: short stacking energy: -71.562
Base-Backbone interact. energy: -0.582
local terms energy: -75.359335
where:
bonds (distance) C4'-P energy: -15.359
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -14.244
flat angles P-C4'-P energy: -10.693
tors. eta vs tors. theta energy: -15.822
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -222.313172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.420039 (E_RNA)
where:
Base-Base interactions energy: -144.808
where: short stacking energy: -54.552
Base-Backbone interact. energy: -0.352
local terms energy: -77.260518
where:
bonds (distance) C4'-P energy: -7.545
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -20.176
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -17.263
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -210.500460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.679236 (E_RNA)
where:
Base-Base interactions energy: -141.848
where: short stacking energy: -54.637
Base-Backbone interact. energy: -0.375
local terms energy: -68.455697
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -13.388
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -14.717
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -200.889215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.889215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.064231 (E_RNA)
where:
Base-Base interactions energy: -138.737
where: short stacking energy: -57.760
Base-Backbone interact. energy: -0.445
local terms energy: -61.881936
where:
bonds (distance) C4'-P energy: -15.947
bonds (distance) P-C4' energy: -15.642
flat angles C4'-P-C4' energy: -11.530
flat angles P-C4'-P energy: -8.743
tors. eta vs tors. theta energy: -10.020
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -188.821946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.821946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.382995 (E_RNA)
where:
Base-Base interactions energy: -129.622
where: short stacking energy: -43.224
Base-Backbone interact. energy: -0.510
local terms energy: -60.274879
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -8.863
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -192.189161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.189161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.706925 (E_RNA)
where:
Base-Base interactions energy: -123.817
where: short stacking energy: -49.734
Base-Backbone interact. energy: -0.464
local terms energy: -68.426020
where:
bonds (distance) C4'-P energy: -11.415
bonds (distance) P-C4' energy: -16.873
flat angles C4'-P-C4' energy: -15.805
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -12.724
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -118.792786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.792786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.400384 (E_RNA)
where:
Base-Base interactions energy: -80.103
where: short stacking energy: -33.763
Base-Backbone interact. energy: -0.639
local terms energy: -48.658505
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -14.212
flat angles C4'-P-C4' energy: -16.631
flat angles P-C4'-P energy: -0.884
tors. eta vs tors. theta energy: -4.891
Dist. restrs. and SS energy: 10.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -130.416797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.258738 (E_RNA)
where:
Base-Base interactions energy: -98.671
where: short stacking energy: -36.788
Base-Backbone interact. energy: 2.152
local terms energy: -37.826928
where:
bonds (distance) C4'-P energy: -9.622
bonds (distance) P-C4' energy: -11.244
flat angles C4'-P-C4' energy: -11.149
flat angles P-C4'-P energy: -2.337
tors. eta vs tors. theta energy: -3.475
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -230.300963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.300963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.606382 (E_RNA)
where:
Base-Base interactions energy: -148.194
where: short stacking energy: -67.080
Base-Backbone interact. energy: -0.270
local terms energy: -82.277822
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -17.342
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -213.414929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.430517 (E_RNA)
where:
Base-Base interactions energy: -142.210
where: short stacking energy: -54.834
Base-Backbone interact. energy: -0.462
local terms energy: -70.758265
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -13.948
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -211.391703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.796642 (E_RNA)
where:
Base-Base interactions energy: -143.986
where: short stacking energy: -58.789
Base-Backbone interact. energy: -1.033
local terms energy: -66.777471
where:
bonds (distance) C4'-P energy: -8.986
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -6.322
tors. eta vs tors. theta energy: -16.012
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: 4, replica: 8
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -190.513265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.513265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.702650 (E_RNA)
where:
Base-Base interactions energy: -127.181
where: short stacking energy: -45.891
Base-Backbone interact. energy: -0.440
local terms energy: -63.081354
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -16.042
flat angles P-C4'-P energy: -8.400
tors. eta vs tors. theta energy: -12.269
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -186.342373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.342373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.547245 (E_RNA)
where:
Base-Base interactions energy: -121.222
where: short stacking energy: -55.016
Base-Backbone interact. energy: 0.895
local terms energy: -69.494348
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -10.509
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -194.135268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.135268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.319732 (E_RNA)
where:
Base-Base interactions energy: -126.854
where: short stacking energy: -44.511
Base-Backbone interact. energy: -0.674
local terms energy: -66.790844
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -8.770
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -131.899577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.899577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.254316 (E_RNA)
where:
Base-Base interactions energy: -82.706
where: short stacking energy: -27.844
Base-Backbone interact. energy: -0.337
local terms energy: -56.483081
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -0.330
Dist. restrs. and SS energy: 7.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -141.145693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.145693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.598337 (E_RNA)
where:
Base-Base interactions energy: -83.024
where: short stacking energy: -24.792
Base-Backbone interact. energy: -0.196
local terms energy: -62.568579
where:
bonds (distance) C4'-P energy: -13.606
bonds (distance) P-C4' energy: -13.201
flat angles C4'-P-C4' energy: -13.549
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -10.721
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -221.173310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.600787 (E_RNA)
where:
Base-Base interactions energy: -148.068
where: short stacking energy: -68.171
Base-Backbone interact. energy: -0.279
local terms energy: -74.060981
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -18.208
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -215.562389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.562389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.576050 (E_RNA)
where:
Base-Base interactions energy: -140.129
where: short stacking energy: -59.155
Base-Backbone interact. energy: -0.365
local terms energy: -77.112644
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -17.348
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -195.497372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.690696 (E_RNA)
where:
Base-Base interactions energy: -128.020
where: short stacking energy: -47.327
Base-Backbone interact. energy: -0.359
local terms energy: -68.327458
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -13.730
flat angles C4'-P-C4' energy: -15.468
flat angles P-C4'-P energy: -9.246
tors. eta vs tors. theta energy: -11.046
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -212.146196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.146196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.737563 (E_RNA)
where:
Base-Base interactions energy: -135.717
where: short stacking energy: -52.832
Base-Backbone interact. energy: -0.564
local terms energy: -77.456576
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -17.499
flat angles P-C4'-P energy: -9.668
tors. eta vs tors. theta energy: -14.080
Dist. restrs. and SS energy: 1.591 (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: 170
Temperature: 1.157143
Total energy: -195.106045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.106045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.589685 (E_RNA)
where:
Base-Base interactions energy: -133.417
where: short stacking energy: -45.267
Base-Backbone interact. energy: 0.259
local terms energy: -62.431493
where:
bonds (distance) C4'-P energy: -8.626
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -9.945
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: 6, replica: 5
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -176.750374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.750374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.321162 (E_RNA)
where:
Base-Base interactions energy: -119.491
where: short stacking energy: -45.676
Base-Backbone interact. energy: -0.587
local terms energy: -57.395327
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -8.148
flat angles C4'-P-C4' energy: -10.751
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -111.966883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.933034 (E_RNA)
where:
Base-Base interactions energy: -80.027
where: short stacking energy: -29.228
Base-Backbone interact. energy: -0.437
local terms energy: -40.468661
where:
bonds (distance) C4'-P energy: -11.264
bonds (distance) P-C4' energy: -13.103
flat angles C4'-P-C4' energy: -14.526
flat angles P-C4'-P energy: -1.341
tors. eta vs tors. theta energy: -0.234
Dist. restrs. and SS energy: 8.966 (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: 6
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -144.698217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.870901 (E_RNA)
where:
Base-Base interactions energy: -106.149
where: short stacking energy: -29.531
Base-Backbone interact. energy: -0.161
local terms energy: -42.495801
where:
bonds (distance) C4'-P energy: -7.426
bonds (distance) P-C4' energy: -13.116
flat angles C4'-P-C4' energy: -10.894
flat angles P-C4'-P energy: -5.287
tors. eta vs tors. theta energy: -5.772
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -230.960618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.024517 (E_RNA)
where:
Base-Base interactions energy: -153.544
where: short stacking energy: -68.804
Base-Backbone interact. energy: -0.429
local terms energy: -77.881274
where:
bonds (distance) C4'-P energy: -12.204
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -17.288
flat angles P-C4'-P energy: -10.051
tors. eta vs tors. theta energy: -18.809
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -209.775704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.233226 (E_RNA)
where:
Base-Base interactions energy: -137.552
where: short stacking energy: -52.276
Base-Backbone interact. energy: -0.572
local terms energy: -73.233272
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -12.827
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -14.959
Dist. restrs. and SS energy: 1.458 (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: 3
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -212.311709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.311709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.357543 (E_RNA)
where:
Base-Base interactions energy: -140.590
where: short stacking energy: -59.336
Base-Backbone interact. energy: -0.408
local terms energy: -71.417484
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -19.941
flat angles C4'-P-C4' energy: -15.626
flat angles P-C4'-P energy: -7.815
tors. eta vs tors. theta energy: -16.790
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -214.383453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.383453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.004153 (E_RNA)
where:
Base-Base interactions energy: -133.071
where: short stacking energy: -61.049
Base-Backbone interact. energy: -0.062
local terms energy: -81.870558
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -15.885
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -16.701
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -206.849014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.849014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.070436 (E_RNA)
where:
Base-Base interactions energy: -141.073
where: short stacking energy: -59.740
Base-Backbone interact. energy: -0.323
local terms energy: -65.673806
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -10.005
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -4.561
tors. eta vs tors. theta energy: -16.902
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -181.419759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.419759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.054370 (E_RNA)
where:
Base-Base interactions energy: -126.170
where: short stacking energy: -46.919
Base-Backbone interact. energy: -0.924
local terms energy: -55.960528
where:
bonds (distance) C4'-P energy: -13.303
bonds (distance) P-C4' energy: -8.761
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -6.820
tors. eta vs tors. theta energy: -9.827
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -123.046683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.494444 (E_RNA)
where:
Base-Base interactions energy: -77.809
where: short stacking energy: -32.306
Base-Backbone interact. energy: -0.401
local terms energy: -54.083800
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -20.818
flat angles C4'-P-C4' energy: -10.910
flat angles P-C4'-P energy: -6.942
tors. eta vs tors. theta energy: -1.928
Dist. restrs. and SS energy: 8.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -145.527509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.462860 (E_RNA)
where:
Base-Base interactions energy: -105.586
where: short stacking energy: -28.603
Base-Backbone interact. energy: -0.507
local terms energy: -49.726207
where:
bonds (distance) C4'-P energy: -10.803
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -14.074
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -3.597
Dist. restrs. and SS energy: 6.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -241.056936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.056936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.401327 (E_RNA)
where:
Base-Base interactions energy: -157.981
where: short stacking energy: -75.542
Base-Backbone interact. energy: -0.388
local terms energy: -84.524442
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -20.047
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -16.895
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -201.553041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.553041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.034910 (E_RNA)
where:
Base-Base interactions energy: -133.422
where: short stacking energy: -55.861
Base-Backbone interact. energy: -0.605
local terms energy: -68.288658
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -15.601
flat angles C4'-P-C4' energy: -14.538
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -7.326
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -216.429605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.429605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.754511 (E_RNA)
where:
Base-Base interactions energy: -145.099
where: short stacking energy: -62.674
Base-Backbone interact. energy: 0.965
local terms energy: -72.620817
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -13.192
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -17.459
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -203.335038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.335038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.536443 (E_RNA)
where:
Base-Base interactions energy: -131.536
where: short stacking energy: -50.388
Base-Backbone interact. energy: 0.160
local terms energy: -72.159711
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -15.833
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -12.924
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -217.201708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.261256 (E_RNA)
where:
Base-Base interactions energy: -145.694
where: short stacking energy: -60.886
Base-Backbone interact. energy: -0.366
local terms energy: -72.480498
where:
bonds (distance) C4'-P energy: -8.970
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -16.613
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -17.029
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -188.160190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.160190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.585119 (E_RNA)
where:
Base-Base interactions energy: -123.644
where: short stacking energy: -49.606
Base-Backbone interact. energy: -0.061
local terms energy: -64.880182
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -11.899
flat angles C4'-P-C4' energy: -14.331
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -10.975
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -115.997163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.554241 (E_RNA)
where:
Base-Base interactions energy: -74.409
where: short stacking energy: -29.993
Base-Backbone interact. energy: 3.263
local terms energy: -51.624199
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -4.019
flat angles P-C4'-P energy: -10.157
tors. eta vs tors. theta energy: -7.375
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -135.385107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.214595 (E_RNA)
where:
Base-Base interactions energy: -85.459
where: short stacking energy: -39.549
Base-Backbone interact. energy: -0.266
local terms energy: -57.489474
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -10.750
flat angles C4'-P-C4' energy: -11.265
flat angles P-C4'-P energy: -11.423
tors. eta vs tors. theta energy: -7.292
Dist. restrs. and SS energy: 7.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -242.521326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.521326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.740939 (E_RNA)
where:
Base-Base interactions energy: -154.960
where: short stacking energy: -73.285
Base-Backbone interact. energy: -0.245
local terms energy: -87.753866
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -17.856
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -217.849755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.849755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.015059 (E_RNA)
where:
Base-Base interactions energy: -144.107
where: short stacking energy: -58.078
Base-Backbone interact. energy: -0.290
local terms energy: -73.617921
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -17.482
flat angles P-C4'-P energy: -4.470
tors. eta vs tors. theta energy: -17.939
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -194.641532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.404616 (E_RNA)
where:
Base-Base interactions energy: -123.144
where: short stacking energy: -48.569
Base-Backbone interact. energy: -0.575
local terms energy: -71.880575
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -17.232
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -11.157
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -204.648915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.648915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.619764 (E_RNA)
where:
Base-Base interactions energy: -144.064
where: short stacking energy: -61.545
Base-Backbone interact. energy: -0.432
local terms energy: -62.688766
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -4.473
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -15.071
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -184.510964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.333903 (E_RNA)
where:
Base-Base interactions energy: -116.063
where: short stacking energy: -46.726
Base-Backbone interact. energy: -0.022
local terms energy: -71.249023
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -18.839
flat angles C4'-P-C4' energy: -13.949
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -11.570
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: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -183.009008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.009008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.474543 (E_RNA)
where:
Base-Base interactions energy: -123.420
where: short stacking energy: -51.945
Base-Backbone interact. energy: -0.526
local terms energy: -62.528235
where:
bonds (distance) C4'-P energy: -11.627
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: -10.181
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -118.064494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.064494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.292317 (E_RNA)
where:
Base-Base interactions energy: -78.925
where: short stacking energy: -24.849
Base-Backbone interact. energy: -0.564
local terms energy: -45.775932
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -16.068
flat angles C4'-P-C4' energy: -7.915
flat angles P-C4'-P energy: -4.880
tors. eta vs tors. theta energy: -1.515
Dist. restrs. and SS energy: 5.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -118.346644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.346644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.397249 (E_RNA)
where:
Base-Base interactions energy: -89.676
where: short stacking energy: -36.509
Base-Backbone interact. energy: -0.417
local terms energy: -42.046774
where:
bonds (distance) C4'-P energy: -9.100
bonds (distance) P-C4' energy: -8.078
flat angles C4'-P-C4' energy: -9.929
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -5.023
Dist. restrs. and SS energy: 13.051 (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: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -243.155945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.189114 (E_RNA)
where:
Base-Base interactions energy: -160.314
where: short stacking energy: -71.519
Base-Backbone interact. energy: -0.521
local terms energy: -82.353956
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -10.883
tors. eta vs tors. theta energy: -18.498
Dist. restrs. and SS energy: 0.033 (S_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: 174
Temperature: 0.964286
Total energy: -226.560655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.560655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.583301 (E_RNA)
where:
Base-Base interactions energy: -142.363
where: short stacking energy: -61.735
Base-Backbone interact. energy: -0.324
local terms energy: -83.895740
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -17.803
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -211.452514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.452514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.545916 (E_RNA)
where:
Base-Base interactions energy: -139.238
where: short stacking energy: -54.919
Base-Backbone interact. energy: -0.311
local terms energy: -72.296386
where:
bonds (distance) C4'-P energy: -15.048
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -13.389
Dist. restrs. and SS energy: 0.093 (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: 8
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -177.015649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.015649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.921387 (E_RNA)
where:
Base-Base interactions energy: -119.471
where: short stacking energy: -47.225
Base-Backbone interact. energy: -0.553
local terms energy: -57.897293
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -11.871
flat angles C4'-P-C4' energy: -13.038
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: -6.884
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -197.598522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.598522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.091590 (E_RNA)
where:
Base-Base interactions energy: -133.542
where: short stacking energy: -58.863
Base-Backbone interact. energy: -0.569
local terms energy: -63.980768
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -14.926
flat angles C4'-P-C4' energy: -6.573
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -15.989
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -193.659765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.659765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.243587 (E_RNA)
where:
Base-Base interactions energy: -136.643
where: short stacking energy: -56.245
Base-Backbone interact. energy: -0.281
local terms energy: -57.319570
where:
bonds (distance) C4'-P energy: -14.979
bonds (distance) P-C4' energy: -7.414
flat angles C4'-P-C4' energy: -13.159
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -11.635
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: 6
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -135.278976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.541026 (E_RNA)
where:
Base-Base interactions energy: -88.229
where: short stacking energy: -30.055
Base-Backbone interact. energy: -0.663
local terms energy: -56.832160
where:
bonds (distance) C4'-P energy: -11.656
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -10.951
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -6.199
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.183 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -130.870891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.657133 (E_RNA)
where:
Base-Base interactions energy: -92.586
where: short stacking energy: -37.198
Base-Backbone interact. energy: -0.202
local terms energy: -47.869072
where:
bonds (distance) C4'-P energy: -10.241
bonds (distance) P-C4' energy: -11.654
flat angles C4'-P-C4' energy: -8.885
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -3.450
Dist. restrs. and SS energy: 9.786 (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: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -243.657533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.899231 (E_RNA)
where:
Base-Base interactions energy: -161.377
where: short stacking energy: -75.368
Base-Backbone interact. energy: -0.746
local terms energy: -81.776390
where:
bonds (distance) C4'-P energy: -19.564
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -12.521
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -18.162
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -221.795415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.795415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.242049 (E_RNA)
where:
Base-Base interactions energy: -149.602
where: short stacking energy: -62.924
Base-Backbone interact. energy: 0.307
local terms energy: -72.946941
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -12.213
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -17.453
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -208.894344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.164115 (E_RNA)
where:
Base-Base interactions energy: -135.199
where: short stacking energy: -57.176
Base-Backbone interact. energy: -0.545
local terms energy: -73.419861
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -14.920
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -16.712
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -201.849535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.849535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.155863 (E_RNA)
where:
Base-Base interactions energy: -131.998
where: short stacking energy: -54.995
Base-Backbone interact. energy: -0.529
local terms energy: -69.628475
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -16.351
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -197.232574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.232574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.308824 (E_RNA)
where:
Base-Base interactions energy: -131.471
where: short stacking energy: -50.669
Base-Backbone interact. energy: -0.364
local terms energy: -65.528013
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -6.621
tors. eta vs tors. theta energy: -11.724
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -121.041380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.041380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.011798 (E_RNA)
where:
Base-Base interactions energy: -69.756
where: short stacking energy: -33.317
Base-Backbone interact. energy: -0.510
local terms energy: -61.289017
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -9.205
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -9.392
Dist. restrs. and SS energy: 9.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -174.040707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.040707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.827917 (E_RNA)
where:
Base-Base interactions energy: -107.870
where: short stacking energy: -37.697
Base-Backbone interact. energy: -0.277
local terms energy: -66.680615
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -9.562
tors. eta vs tors. theta energy: -10.890
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: 8, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -112.038453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.356113 (E_RNA)
where:
Base-Base interactions energy: -76.730
where: short stacking energy: -28.422
Base-Backbone interact. energy: 1.168
local terms energy: -49.794148
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -8.792
flat angles C4'-P-C4' energy: -13.069
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -1.124
Dist. restrs. and SS energy: 13.318 (S_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: 176
Temperature: 0.900000
Total energy: -234.091425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.568931 (E_RNA)
where:
Base-Base interactions energy: -151.525
where: short stacking energy: -68.447
Base-Backbone interact. energy: -0.732
local terms energy: -82.311937
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -16.127
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -18.639
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -213.350063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.350063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.697355 (E_RNA)
where:
Base-Base interactions energy: -131.902
where: short stacking energy: -49.238
Base-Backbone interact. energy: -0.514
local terms energy: -81.398201
where:
bonds (distance) C4'-P energy: -13.964
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -19.474
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -15.557
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -192.611105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.611105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.779945 (E_RNA)
where:
Base-Base interactions energy: -121.691
where: short stacking energy: -47.864
Base-Backbone interact. energy: -0.365
local terms energy: -70.723846
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -7.988
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -215.381123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.601239 (E_RNA)
where:
Base-Base interactions energy: -142.400
where: short stacking energy: -60.224
Base-Backbone interact. energy: -0.399
local terms energy: -73.141779
where:
bonds (distance) C4'-P energy: -10.564
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -192.683718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.683718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.812029 (E_RNA)
where:
Base-Base interactions energy: -128.129
where: short stacking energy: -54.406
Base-Backbone interact. energy: -0.114
local terms energy: -64.716974
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -12.199
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -9.806
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -156.597070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.597070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.199620 (E_RNA)
where:
Base-Base interactions energy: -100.727
where: short stacking energy: -40.754
Base-Backbone interact. energy: -0.370
local terms energy: -62.102410
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -6.745
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: -8.970
Dist. restrs. and SS energy: 6.603 (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: 1
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -177.611356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.194298 (E_RNA)
where:
Base-Base interactions energy: -115.840
where: short stacking energy: -39.386
Base-Backbone interact. energy: -0.342
local terms energy: -63.164754
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -10.024
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -11.815
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -131.649678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.989777 (E_RNA)
where:
Base-Base interactions energy: -90.071
where: short stacking energy: -32.066
Base-Backbone interact. energy: -0.304
local terms energy: -46.124587
where:
bonds (distance) C4'-P energy: -11.781
bonds (distance) P-C4' energy: -13.098
flat angles C4'-P-C4' energy: -10.795
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -1.092
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -231.929425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.929425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.631445 (E_RNA)
where:
Base-Base interactions energy: -147.092
where: short stacking energy: -62.221
Base-Backbone interact. energy: -0.554
local terms energy: -84.985717
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -19.407
flat angles C4'-P-C4' energy: -14.285
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -19.291
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -224.247573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.500716 (E_RNA)
where:
Base-Base interactions energy: -149.042
where: short stacking energy: -62.138
Base-Backbone interact. energy: -0.152
local terms energy: -75.306486
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -13.698
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -16.065
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -201.323248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.323248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.696165 (E_RNA)
where:
Base-Base interactions energy: -129.925
where: short stacking energy: -51.455
Base-Backbone interact. energy: -0.432
local terms energy: -71.338958
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -13.202
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -11.586
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -212.960494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.960494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.043297 (E_RNA)
where:
Base-Base interactions energy: -137.559
where: short stacking energy: -53.303
Base-Backbone interact. energy: -0.703
local terms energy: -75.754023
where:
bonds (distance) C4'-P energy: -11.865
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -18.758
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -196.860966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.952599 (E_RNA)
where:
Base-Base interactions energy: -127.879
where: short stacking energy: -46.074
Base-Backbone interact. energy: -0.366
local terms energy: -68.707695
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -8.394
tors. eta vs tors. theta energy: -12.917
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -174.348960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.348960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.876443 (E_RNA)
where:
Base-Base interactions energy: -121.317
where: short stacking energy: -43.536
Base-Backbone interact. energy: -0.459
local terms energy: -53.099686
where:
bonds (distance) C4'-P energy: -7.655
bonds (distance) P-C4' energy: -11.840
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -9.380
tors. eta vs tors. theta energy: -10.555
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -165.589198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.595086 (E_RNA)
where:
Base-Base interactions energy: -114.677
where: short stacking energy: -35.337
Base-Backbone interact. energy: 0.149
local terms energy: -54.067441
where:
bonds (distance) C4'-P energy: -11.362
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -11.602
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -6.316
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: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -151.874310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.874310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.273994 (E_RNA)
where:
Base-Base interactions energy: -109.277
where: short stacking energy: -33.339
Base-Backbone interact. energy: -0.401
local terms energy: -44.677275
where:
bonds (distance) C4'-P energy: -6.340
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -7.248
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -3.592
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -224.469361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.469361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.093546 (E_RNA)
where:
Base-Base interactions energy: -148.330
where: short stacking energy: -58.403
Base-Backbone interact. energy: -0.356
local terms energy: -76.488456
where:
bonds (distance) C4'-P energy: -15.083
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -9.075
tors. eta vs tors. theta energy: -15.293
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -212.375442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.159885 (E_RNA)
where:
Base-Base interactions energy: -141.290
where: short stacking energy: -53.907
Base-Backbone interact. energy: 0.521
local terms energy: -72.391216
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -12.104
flat angles P-C4'-P energy: -10.648
tors. eta vs tors. theta energy: -13.635
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -218.147240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.147240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.295519 (E_RNA)
where:
Base-Base interactions energy: -137.795
where: short stacking energy: -62.183
Base-Backbone interact. energy: -0.425
local terms energy: -80.075388
where:
bonds (distance) C4'-P energy: -17.242
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -18.218
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -208.630587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.630587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.891275 (E_RNA)
where:
Base-Base interactions energy: -142.298
where: short stacking energy: -59.069
Base-Backbone interact. energy: -0.378
local terms energy: -67.208911
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -15.904
Dist. restrs. and SS energy: 0.261 (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: 1
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -185.712663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.712663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.479452 (E_RNA)
where:
Base-Base interactions energy: -126.004
where: short stacking energy: -43.590
Base-Backbone interact. energy: -0.762
local terms energy: -59.713632
where:
bonds (distance) C4'-P energy: -4.412
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -10.671
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -194.602458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.602458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.972866 (E_RNA)
where:
Base-Base interactions energy: -133.758
where: short stacking energy: -49.003
Base-Backbone interact. energy: -0.171
local terms energy: -61.044346
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -4.875
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -10.697
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -152.636156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.636156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.848369 (E_RNA)
where:
Base-Base interactions energy: -106.452
where: short stacking energy: -32.836
Base-Backbone interact. energy: -0.191
local terms energy: -49.206091
where:
bonds (distance) C4'-P energy: -9.953
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -8.479
tors. eta vs tors. theta energy: -4.607
Dist. restrs. and SS energy: 3.212 (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: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -129.284464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.284464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.986451 (E_RNA)
where:
Base-Base interactions energy: -82.315
where: short stacking energy: -24.341
Base-Backbone interact. energy: -0.322
local terms energy: -49.350335
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -11.046
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -5.956
tors. eta vs tors. theta energy: -5.234
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -234.768540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.768540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.449081 (E_RNA)
where:
Base-Base interactions energy: -153.461
where: short stacking energy: -67.053
Base-Backbone interact. energy: -0.370
local terms energy: -81.618591
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -14.627
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -216.273630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.273630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.708793 (E_RNA)
where:
Base-Base interactions energy: -136.586
where: short stacking energy: -57.282
Base-Backbone interact. energy: -0.167
local terms energy: -79.956020
where:
bonds (distance) C4'-P energy: -17.830
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -14.869
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -20.405
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -203.620305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.620305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.442727 (E_RNA)
where:
Base-Base interactions energy: -132.344
where: short stacking energy: -49.525
Base-Backbone interact. energy: -0.502
local terms energy: -71.597236
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -12.993
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: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -190.910186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.910481 (E_RNA)
where:
Base-Base interactions energy: -126.694
where: short stacking energy: -46.761
Base-Backbone interact. energy: -0.815
local terms energy: -63.401179
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -7.342
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -200.306283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.306283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.688457 (E_RNA)
where:
Base-Base interactions energy: -142.791
where: short stacking energy: -61.335
Base-Backbone interact. energy: -0.247
local terms energy: -58.180850
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -6.190
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -183.840234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.931233 (E_RNA)
where:
Base-Base interactions energy: -119.657
where: short stacking energy: -45.018
Base-Backbone interact. energy: -0.390
local terms energy: -64.884100
where:
bonds (distance) C4'-P energy: -15.064
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -11.571
flat angles P-C4'-P energy: -9.236
tors. eta vs tors. theta energy: -12.145
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: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -158.138228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.138228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.916427 (E_RNA)
where:
Base-Base interactions energy: -103.927
where: short stacking energy: -39.972
Base-Backbone interact. energy: 0.188
local terms energy: -62.177294
where:
bonds (distance) C4'-P energy: -10.422
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -9.972
flat angles P-C4'-P energy: -11.637
tors. eta vs tors. theta energy: -11.567
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -122.975273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.975273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.938397 (E_RNA)
where:
Base-Base interactions energy: -74.131
where: short stacking energy: -19.340
Base-Backbone interact. energy: -0.257
local terms energy: -53.916177
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -8.053
tors. eta vs tors. theta energy: -3.896
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -232.206757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.206757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.429672 (E_RNA)
where:
Base-Base interactions energy: -150.162
where: short stacking energy: -55.571
Base-Backbone interact. energy: -0.518
local terms energy: -81.750215
where:
bonds (distance) C4'-P energy: -11.931
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -19.526
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -222.300973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.464003 (E_RNA)
where:
Base-Base interactions energy: -148.010
where: short stacking energy: -57.794
Base-Backbone interact. energy: -0.576
local terms energy: -73.877973
where:
bonds (distance) C4'-P energy: -20.552
bonds (distance) P-C4' energy: -12.290
flat angles C4'-P-C4' energy: -14.507
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -15.762
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -201.945087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.649488 (E_RNA)
where:
Base-Base interactions energy: -126.790
where: short stacking energy: -48.771
Base-Backbone interact. energy: -0.623
local terms energy: -75.236614
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -9.325
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: 180
Temperature: 1.092857
Total energy: -200.342118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.889474 (E_RNA)
where:
Base-Base interactions energy: -132.065
where: short stacking energy: -50.071
Base-Backbone interact. energy: -0.720
local terms energy: -69.104078
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -11.762
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -14.930
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -197.841988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.841988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.771289 (E_RNA)
where:
Base-Base interactions energy: -140.390
where: short stacking energy: -55.233
Base-Backbone interact. energy: -0.392
local terms energy: -58.158551
where:
bonds (distance) C4'-P energy: -13.606
bonds (distance) P-C4' energy: -10.748
flat angles C4'-P-C4' energy: -10.389
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -13.333
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -183.885463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.885463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.094674 (E_RNA)
where:
Base-Base interactions energy: -116.785
where: short stacking energy: -36.477
Base-Backbone interact. energy: -0.310
local terms energy: -66.999423
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -11.211
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -146.318604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.318604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.032651 (E_RNA)
where:
Base-Base interactions energy: -88.700
where: short stacking energy: -36.404
Base-Backbone interact. energy: -0.041
local terms energy: -67.291622
where:
bonds (distance) C4'-P energy: -11.922
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -9.131
Dist. restrs. and SS energy: 9.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -124.264663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.445309 (E_RNA)
where:
Base-Base interactions energy: -69.964
where: short stacking energy: -26.499
Base-Backbone interact. energy: -0.793
local terms energy: -59.837728
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -20.255
flat angles C4'-P-C4' energy: -13.608
flat angles P-C4'-P energy: -8.201
tors. eta vs tors. theta energy: -0.981
Dist. restrs. and SS energy: 6.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -237.909958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.909958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.183510 (E_RNA)
where:
Base-Base interactions energy: -161.770
where: short stacking energy: -75.275
Base-Backbone interact. energy: -0.287
local terms energy: -77.609771
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -14.638
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -17.700
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -200.844831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.844831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.543265 (E_RNA)
where:
Base-Base interactions energy: -133.929
where: short stacking energy: -39.589
Base-Backbone interact. energy: -0.874
local terms energy: -66.739894
where:
bonds (distance) C4'-P energy: -12.279
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -10.574
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -214.371608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.371608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.634545 (E_RNA)
where:
Base-Base interactions energy: -138.060
where: short stacking energy: -53.664
Base-Backbone interact. energy: -0.568
local terms energy: -76.227127
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -10.073
tors. eta vs tors. theta energy: -14.488
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -209.534583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.534583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.058418 (E_RNA)
where:
Base-Base interactions energy: -129.820
where: short stacking energy: -53.505
Base-Backbone interact. energy: -0.660
local terms energy: -79.578948
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -11.790
tors. eta vs tors. theta energy: -17.198
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: 5
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -204.483740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.483740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.268827 (E_RNA)
where:
Base-Base interactions energy: -137.883
where: short stacking energy: -59.239
Base-Backbone interact. energy: -0.421
local terms energy: -68.234172
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -10.031
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -16.893
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -182.983740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.983740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.213373 (E_RNA)
where:
Base-Base interactions energy: -118.098
where: short stacking energy: -44.898
Base-Backbone interact. energy: -0.324
local terms energy: -65.791582
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -8.734
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -181.577458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.577458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.517075 (E_RNA)
where:
Base-Base interactions energy: -122.637
where: short stacking energy: -56.390
Base-Backbone interact. energy: -0.147
local terms energy: -65.652866
where:
bonds (distance) C4'-P energy: -8.171
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -17.838
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -129.110330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.110330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.442508 (E_RNA)
where:
Base-Base interactions energy: -85.735
where: short stacking energy: -31.770
Base-Backbone interact. energy: -0.134
local terms energy: -51.564450
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -13.258
flat angles C4'-P-C4' energy: -11.288
flat angles P-C4'-P energy: -2.410
tors. eta vs tors. theta energy: -7.918
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -236.639282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.639282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.639282 (E_RNA)
where:
Base-Base interactions energy: -160.191
where: short stacking energy: -74.778
Base-Backbone interact. energy: -0.321
local terms energy: -76.277169
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -14.981
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -199.863112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.863112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.182881 (E_RNA)
where:
Base-Base interactions energy: -130.668
where: short stacking energy: -52.564
Base-Backbone interact. energy: -0.437
local terms energy: -69.077572
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -9.194
tors. eta vs tors. theta energy: -9.868
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -199.990256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.990256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.492992 (E_RNA)
where:
Base-Base interactions energy: -130.462
where: short stacking energy: -52.167
Base-Backbone interact. energy: -0.402
local terms energy: -71.442768
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -8.352
tors. eta vs tors. theta energy: -11.769
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -207.539015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.539015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.864649 (E_RNA)
where:
Base-Base interactions energy: -138.628
where: short stacking energy: -55.253
Base-Backbone interact. energy: -0.363
local terms energy: -68.872769
where:
bonds (distance) C4'-P energy: -12.946
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -13.850
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -13.794
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -199.126548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.126548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.954537 (E_RNA)
where:
Base-Base interactions energy: -132.132
where: short stacking energy: -54.429
Base-Backbone interact. energy: -0.184
local terms energy: -70.947516
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -11.486
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -13.234
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -191.386503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.788895 (E_RNA)
where:
Base-Base interactions energy: -130.515
where: short stacking energy: -49.419
Base-Backbone interact. energy: -0.461
local terms energy: -60.813092
where:
bonds (distance) C4'-P energy: -10.840
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -10.236
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -7.506
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: 7, replica: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -177.852916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.852916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.582202 (E_RNA)
where:
Base-Base interactions energy: -122.174
where: short stacking energy: -42.079
Base-Backbone interact. energy: -0.043
local terms energy: -59.365608
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -7.899
flat angles C4'-P-C4' energy: -10.506
flat angles P-C4'-P energy: -8.637
tors. eta vs tors. theta energy: -14.171
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -97.506594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.506594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.573322 (E_RNA)
where:
Base-Base interactions energy: -61.454
where: short stacking energy: -17.782
Base-Backbone interact. energy: -0.305
local terms energy: -47.813531
where:
bonds (distance) C4'-P energy: -9.019
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: 3.456
Dist. restrs. and SS energy: 12.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -236.280472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.414477 (E_RNA)
where:
Base-Base interactions energy: -157.556
where: short stacking energy: -70.599
Base-Backbone interact. energy: -0.348
local terms energy: -79.524822
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -15.792
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -16.342
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -201.524499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.524499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.953758 (E_RNA)
where:
Base-Base interactions energy: -130.092
where: short stacking energy: -44.199
Base-Backbone interact. energy: 0.551
local terms energy: -73.024562
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -14.291
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -196.974051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.096798 (E_RNA)
where:
Base-Base interactions energy: -128.454
where: short stacking energy: -50.142
Base-Backbone interact. energy: -0.236
local terms energy: -68.406887
where:
bonds (distance) C4'-P energy: -13.731
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -16.123
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -218.020154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.020154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.351496 (E_RNA)
where:
Base-Base interactions energy: -139.304
where: short stacking energy: -57.357
Base-Backbone interact. energy: -0.591
local terms energy: -79.456008
where:
bonds (distance) C4'-P energy: -12.256
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -19.922
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -17.769
Dist. restrs. and SS energy: 1.331 (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: 5
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -185.676338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.676338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.539692 (E_RNA)
where:
Base-Base interactions energy: -117.248
where: short stacking energy: -40.704
Base-Backbone interact. energy: -0.202
local terms energy: -70.858469
where:
bonds (distance) C4'-P energy: -17.229
bonds (distance) P-C4' energy: -13.763
flat angles C4'-P-C4' energy: -13.163
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -13.475
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -179.678693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.678693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.728812 (E_RNA)
where:
Base-Base interactions energy: -130.366
where: short stacking energy: -48.330
Base-Backbone interact. energy: -0.051
local terms energy: -52.311778
where:
bonds (distance) C4'-P energy: -9.939
bonds (distance) P-C4' energy: -9.367
flat angles C4'-P-C4' energy: -11.556
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -181.218310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.218310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.639287 (E_RNA)
where:
Base-Base interactions energy: -121.143
where: short stacking energy: -41.162
Base-Backbone interact. energy: -0.365
local terms energy: -60.131568
where:
bonds (distance) C4'-P energy: -16.194
bonds (distance) P-C4' energy: -11.599
flat angles C4'-P-C4' energy: -10.501
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -8.071
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: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -121.844679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.969498 (E_RNA)
where:
Base-Base interactions energy: -67.554
where: short stacking energy: -25.778
Base-Backbone interact. energy: -0.272
local terms energy: -59.142598
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -10.902
flat angles P-C4'-P energy: -10.225
tors. eta vs tors. theta energy: -5.506
Dist. restrs. and SS energy: 5.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -224.379130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.500099 (E_RNA)
where:
Base-Base interactions energy: -138.809
where: short stacking energy: -55.085
Base-Backbone interact. energy: -0.047
local terms energy: -86.173104
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -18.156
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -225.694954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.694954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.280191 (E_RNA)
where:
Base-Base interactions energy: -148.215
where: short stacking energy: -68.525
Base-Backbone interact. energy: -0.280
local terms energy: -77.884911
where:
bonds (distance) C4'-P energy: -15.470
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -16.154
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -16.164
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -208.618927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.953255 (E_RNA)
where:
Base-Base interactions energy: -141.704
where: short stacking energy: -61.320
Base-Backbone interact. energy: -0.393
local terms energy: -66.856441
where:
bonds (distance) C4'-P energy: -10.866
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -5.639
tors. eta vs tors. theta energy: -16.247
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -209.403005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.619738 (E_RNA)
where:
Base-Base interactions energy: -139.667
where: short stacking energy: -57.392
Base-Backbone interact. energy: -0.496
local terms energy: -69.456239
where:
bonds (distance) C4'-P energy: -14.510
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -15.708
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -210.922733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.922733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.152821 (E_RNA)
where:
Base-Base interactions energy: -142.952
where: short stacking energy: -64.409
Base-Backbone interact. energy: -0.260
local terms energy: -68.156985
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -8.807
flat angles P-C4'-P energy: -7.373
tors. eta vs tors. theta energy: -14.023
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -150.163927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.163927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.724137 (E_RNA)
where:
Base-Base interactions energy: -88.972
where: short stacking energy: -26.195
Base-Backbone interact. energy: -0.614
local terms energy: -67.031567
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -8.608
tors. eta vs tors. theta energy: -10.182
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -186.613562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.613562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.206101 (E_RNA)
where:
Base-Base interactions energy: -122.461
where: short stacking energy: -48.752
Base-Backbone interact. energy: -0.655
local terms energy: -64.090061
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -13.971
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -7.984
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -121.366348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.406900 (E_RNA)
where:
Base-Base interactions energy: -87.015
where: short stacking energy: -27.996
Base-Backbone interact. energy: 1.189
local terms energy: -41.412579
where:
bonds (distance) C4'-P energy: -6.389
bonds (distance) P-C4' energy: -15.001
flat angles C4'-P-C4' energy: -10.941
flat angles P-C4'-P energy: -6.266
tors. eta vs tors. theta energy: -2.816
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -237.349890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.755111 (E_RNA)
where:
Base-Base interactions energy: -152.294
where: short stacking energy: -68.337
Base-Backbone interact. energy: -0.212
local terms energy: -85.249485
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -19.594
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: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -218.245707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.245707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.339585 (E_RNA)
where:
Base-Base interactions energy: -143.439
where: short stacking energy: -61.467
Base-Backbone interact. energy: -0.102
local terms energy: -74.860594
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -15.053
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -211.125659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.125659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.460949 (E_RNA)
where:
Base-Base interactions energy: -132.059
where: short stacking energy: -53.487
Base-Backbone interact. energy: -0.651
local terms energy: -79.141614
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -16.401
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -223.260486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.260486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.577848 (E_RNA)
where:
Base-Base interactions energy: -154.219
where: short stacking energy: -67.581
Base-Backbone interact. energy: -0.179
local terms energy: -70.280567
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -18.771
flat angles P-C4'-P energy: -8.902
tors. eta vs tors. theta energy: -14.150
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -196.688945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.688945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.316209 (E_RNA)
where:
Base-Base interactions energy: -125.436
where: short stacking energy: -47.330
Base-Backbone interact. energy: -0.257
local terms energy: -71.623173
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -10.811
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: 6, replica: 8
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -182.314412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.314412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.122360 (E_RNA)
where:
Base-Base interactions energy: -112.538
where: short stacking energy: -47.839
Base-Backbone interact. energy: -0.971
local terms energy: -71.845182
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -13.400
flat angles P-C4'-P energy: -10.499
tors. eta vs tors. theta energy: -16.484
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -143.806748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.413786 (E_RNA)
where:
Base-Base interactions energy: -96.253
where: short stacking energy: -28.222
Base-Backbone interact. energy: -0.245
local terms energy: -48.915618
where:
bonds (distance) C4'-P energy: -12.348
bonds (distance) P-C4' energy: -12.508
flat angles C4'-P-C4' energy: -12.431
flat angles P-C4'-P energy: -7.294
tors. eta vs tors. theta energy: -4.335
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: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -110.821394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.821394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.245625 (E_RNA)
where:
Base-Base interactions energy: -73.172
where: short stacking energy: -31.352
Base-Backbone interact. energy: -0.164
local terms energy: -51.345845
where:
bonds (distance) C4'-P energy: -8.866
bonds (distance) P-C4' energy: -10.831
flat angles C4'-P-C4' energy: -12.860
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -7.788
Dist. restrs. and SS energy: 11.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -233.225202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.784729 (E_RNA)
where:
Base-Base interactions energy: -153.004
where: short stacking energy: -70.515
Base-Backbone interact. energy: -0.458
local terms energy: -80.322489
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -19.432
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -222.639697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.851880 (E_RNA)
where:
Base-Base interactions energy: -144.631
where: short stacking energy: -63.834
Base-Backbone interact. energy: -0.090
local terms energy: -78.158760
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -223.799612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.799612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.392958 (E_RNA)
where:
Base-Base interactions energy: -143.077
where: short stacking energy: -62.787
Base-Backbone interact. energy: -0.127
local terms energy: -81.498588
where:
bonds (distance) C4'-P energy: -14.667
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -11.514
tors. eta vs tors. theta energy: -19.038
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -205.456876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.456876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.822378 (E_RNA)
where:
Base-Base interactions energy: -136.413
where: short stacking energy: -55.054
Base-Backbone interact. energy: -0.507
local terms energy: -68.902980
where:
bonds (distance) C4'-P energy: -10.987
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -11.710
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -200.099430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.256639 (E_RNA)
where:
Base-Base interactions energy: -126.519
where: short stacking energy: -50.829
Base-Backbone interact. energy: -0.277
local terms energy: -75.461216
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -15.502
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -17.676
Dist. restrs. and SS energy: 2.157 (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: 4
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -193.791017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.791017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.386317 (E_RNA)
where:
Base-Base interactions energy: -117.149
where: short stacking energy: -47.876
Base-Backbone interact. energy: -0.933
local terms energy: -76.679135
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -15.169
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -146.008153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.008153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.224374 (E_RNA)
where:
Base-Base interactions energy: -81.730
where: short stacking energy: -26.165
Base-Backbone interact. energy: -1.486
local terms energy: -64.230171
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -13.418
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -4.422
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -95.427130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.983515 (E_RNA)
where:
Base-Base interactions energy: -58.219
where: short stacking energy: -18.403
Base-Backbone interact. energy: -1.094
local terms energy: -48.090356
where:
bonds (distance) C4'-P energy: -11.963
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -12.340
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 11.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -222.496875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.112509 (E_RNA)
where:
Base-Base interactions energy: -143.300
where: short stacking energy: -57.738
Base-Backbone interact. energy: -0.535
local terms energy: -79.277263
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -16.802
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -18.170
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -218.218401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.218401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.394700 (E_RNA)
where:
Base-Base interactions energy: -140.929
where: short stacking energy: -60.549
Base-Backbone interact. energy: -0.105
local terms energy: -79.129299
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -12.888
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -15.023
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -207.606088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.084701 (E_RNA)
where:
Base-Base interactions energy: -134.921
where: short stacking energy: -61.115
Base-Backbone interact. energy: -0.075
local terms energy: -73.089025
where:
bonds (distance) C4'-P energy: -11.426
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -16.268
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -16.653
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: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -199.023415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.023415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.535770 (E_RNA)
where:
Base-Base interactions energy: -130.363
where: short stacking energy: -50.693
Base-Backbone interact. energy: -0.547
local terms energy: -69.626048
where:
bonds (distance) C4'-P energy: -13.603
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -8.588
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: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -211.584047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.661144 (E_RNA)
where:
Base-Base interactions energy: -142.927
where: short stacking energy: -56.084
Base-Backbone interact. energy: -0.600
local terms energy: -68.189012
where:
bonds (distance) C4'-P energy: -10.623
bonds (distance) P-C4' energy: -14.446
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -16.072
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -161.819247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.819247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.286560 (E_RNA)
where:
Base-Base interactions energy: -105.450
where: short stacking energy: -37.811
Base-Backbone interact. energy: -0.298
local terms energy: -57.537873
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -12.087
flat angles C4'-P-C4' energy: -13.069
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -8.557
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -193.365580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.365580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.902719 (E_RNA)
where:
Base-Base interactions energy: -126.051
where: short stacking energy: -44.698
Base-Backbone interact. energy: -0.478
local terms energy: -67.841792
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -17.062
flat angles C4'-P-C4' energy: -12.185
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -12.507
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -116.441652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.441652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.122213 (E_RNA)
where:
Base-Base interactions energy: -66.997
where: short stacking energy: -16.227
Base-Backbone interact. energy: -0.085
local terms energy: -55.039113
where:
bonds (distance) C4'-P energy: -7.276
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -13.951
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -2.685
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -228.275222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.275222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.400655 (E_RNA)
where:
Base-Base interactions energy: -148.891
where: short stacking energy: -60.166
Base-Backbone interact. energy: -0.130
local terms energy: -80.482707
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -212.640951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.640951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.308217 (E_RNA)
where:
Base-Base interactions energy: -135.513
where: short stacking energy: -58.371
Base-Backbone interact. energy: -0.541
local terms energy: -77.253557
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -6.130
tors. eta vs tors. theta energy: -17.866
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -199.990857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.990857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.523108 (E_RNA)
where:
Base-Base interactions energy: -135.457
where: short stacking energy: -50.568
Base-Backbone interact. energy: -0.512
local terms energy: -64.554006
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -11.285
flat angles C4'-P-C4' energy: -14.550
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -11.169
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: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -217.709164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.856207 (E_RNA)
where:
Base-Base interactions energy: -142.689
where: short stacking energy: -59.059
Base-Backbone interact. energy: -0.113
local terms energy: -76.053763
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -13.002
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -18.315
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: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -204.843574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.843574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.948130 (E_RNA)
where:
Base-Base interactions energy: -133.947
where: short stacking energy: -52.534
Base-Backbone interact. energy: -0.178
local terms energy: -70.823132
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -15.224
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -14.960
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -162.591897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.146627 (E_RNA)
where:
Base-Base interactions energy: -103.297
where: short stacking energy: -43.605
Base-Backbone interact. energy: -0.082
local terms energy: -62.767604
where:
bonds (distance) C4'-P energy: -11.971
bonds (distance) P-C4' energy: -13.327
flat angles C4'-P-C4' energy: -18.361
flat angles P-C4'-P energy: -6.580
tors. eta vs tors. theta energy: -12.529
Dist. restrs. and SS energy: 3.555 (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: 4
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -178.867312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.867312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.243266 (E_RNA)
where:
Base-Base interactions energy: -116.541
where: short stacking energy: -40.173
Base-Backbone interact. energy: -0.247
local terms energy: -63.472941
where:
bonds (distance) C4'-P energy: -11.837
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -6.516
tors. eta vs tors. theta energy: -13.014
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -106.520704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.520704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.840858 (E_RNA)
where:
Base-Base interactions energy: -63.449
where: short stacking energy: -19.424
Base-Backbone interact. energy: -0.518
local terms energy: -57.255544
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -1.909
Dist. restrs. and SS energy: 9.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.381 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -230.045548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.045548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.323084 (E_RNA)
where:
Base-Base interactions energy: -151.095
where: short stacking energy: -61.925
Base-Backbone interact. energy: -0.157
local terms energy: -80.641776
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -17.673
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -13.542
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -221.825586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.825586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.017149 (E_RNA)
where:
Base-Base interactions energy: -148.954
where: short stacking energy: -56.488
Base-Backbone interact. energy: -0.464
local terms energy: -72.598745
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -12.043
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -19.229
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -199.990210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.775864 (E_RNA)
where:
Base-Base interactions energy: -138.193
where: short stacking energy: -53.987
Base-Backbone interact. energy: 2.430
local terms energy: -65.012983
where:
bonds (distance) C4'-P energy: -10.686
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -15.273
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -11.083
Dist. restrs. and SS energy: 0.786 (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: 1
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -211.395910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.593342 (E_RNA)
where:
Base-Base interactions energy: -129.066
where: short stacking energy: -57.482
Base-Backbone interact. energy: -0.006
local terms energy: -82.520654
where:
bonds (distance) C4'-P energy: -14.771
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -20.869
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -201.128525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.158963 (E_RNA)
where:
Base-Base interactions energy: -140.667
where: short stacking energy: -51.824
Base-Backbone interact. energy: 5.057
local terms energy: -65.935652
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -10.447
tors. eta vs tors. theta energy: -10.008
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -194.988878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.465900 (E_RNA)
where:
Base-Base interactions energy: -129.596
where: short stacking energy: -49.036
Base-Backbone interact. energy: -0.880
local terms energy: -65.099999
where:
bonds (distance) C4'-P energy: -14.681
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -10.733
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -165.522013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.613512 (E_RNA)
where:
Base-Base interactions energy: -110.948
where: short stacking energy: -47.725
Base-Backbone interact. energy: -0.039
local terms energy: -57.162668
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -13.515
flat angles C4'-P-C4' energy: -15.490
flat angles P-C4'-P energy: -6.990
tors. eta vs tors. theta energy: -9.310
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -97.323624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.798998 (E_RNA)
where:
Base-Base interactions energy: -59.685
where: short stacking energy: -12.409
Base-Backbone interact. energy: -0.173
local terms energy: -47.940628
where:
bonds (distance) C4'-P energy: -9.272
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -1.990
Dist. restrs. and SS energy: 10.475 (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: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -228.971258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.087949 (E_RNA)
where:
Base-Base interactions energy: -158.349
where: short stacking energy: -65.404
Base-Backbone interact. energy: -0.255
local terms energy: -71.261848
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -10.518
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -19.303
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -223.396814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.691425 (E_RNA)
where:
Base-Base interactions energy: -152.237
where: short stacking energy: -66.147
Base-Backbone interact. energy: -0.404
local terms energy: -71.050881
where:
bonds (distance) C4'-P energy: -11.354
bonds (distance) P-C4' energy: -18.640
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -18.492
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -218.114161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.114161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.455583 (E_RNA)
where:
Base-Base interactions energy: -141.983
where: short stacking energy: -62.842
Base-Backbone interact. energy: -0.040
local terms energy: -76.432558
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -8.761
tors. eta vs tors. theta energy: -20.522
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: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -210.873345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.873345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.109640 (E_RNA)
where:
Base-Base interactions energy: -136.967
where: short stacking energy: -54.207
Base-Backbone interact. energy: -0.797
local terms energy: -73.345357
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -14.334
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -12.614
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -207.386974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.386974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.567898 (E_RNA)
where:
Base-Base interactions energy: -134.684
where: short stacking energy: -53.220
Base-Backbone interact. energy: 0.521
local terms energy: -73.404633
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -12.403
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -18.016
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: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -185.952413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.952413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.931070 (E_RNA)
where:
Base-Base interactions energy: -122.887
where: short stacking energy: -46.298
Base-Backbone interact. energy: -0.257
local terms energy: -64.787353
where:
bonds (distance) C4'-P energy: -16.096
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -14.032
flat angles P-C4'-P energy: -7.847
tors. eta vs tors. theta energy: -10.627
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: 6
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -160.266108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.266108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.338707 (E_RNA)
where:
Base-Base interactions energy: -101.097
where: short stacking energy: -44.164
Base-Backbone interact. energy: 0.117
local terms energy: -63.359027
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -13.185
flat angles P-C4'-P energy: -6.458
tors. eta vs tors. theta energy: -9.285
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -106.466135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.466135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.504194 (E_RNA)
where:
Base-Base interactions energy: -61.843
where: short stacking energy: -25.145
Base-Backbone interact. energy: -0.125
local terms energy: -49.536938
where:
bonds (distance) C4'-P energy: -16.351
bonds (distance) P-C4' energy: -12.265
flat angles C4'-P-C4' energy: -10.936
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -0.909
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -239.781404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.781404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.965289 (E_RNA)
where:
Base-Base interactions energy: -157.309
where: short stacking energy: -65.007
Base-Backbone interact. energy: -0.291
local terms energy: -83.859236
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -10.895
tors. eta vs tors. theta energy: -20.893
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -228.039263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.039263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.506809 (E_RNA)
where:
Base-Base interactions energy: -144.373
where: short stacking energy: -57.287
Base-Backbone interact. energy: -0.972
local terms energy: -83.161046
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -16.205
flat angles C4'-P-C4' energy: -17.268
flat angles P-C4'-P energy: -12.011
tors. eta vs tors. theta energy: -19.388
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: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -198.396042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.396042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.313086 (E_RNA)
where:
Base-Base interactions energy: -124.017
where: short stacking energy: -50.274
Base-Backbone interact. energy: -0.167
local terms energy: -75.128308
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -13.051
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -15.822
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: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -196.276269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.276269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.611108 (E_RNA)
where:
Base-Base interactions energy: -138.059
where: short stacking energy: -51.762
Base-Backbone interact. energy: 0.484
local terms energy: -59.036187
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -13.263
flat angles P-C4'-P energy: -5.041
tors. eta vs tors. theta energy: -12.979
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -188.022105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.022105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.804081 (E_RNA)
where:
Base-Base interactions energy: -121.685
where: short stacking energy: -42.776
Base-Backbone interact. energy: 0.309
local terms energy: -67.429008
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -14.969
flat angles C4'-P-C4' energy: -11.768
flat angles P-C4'-P energy: -7.551
tors. eta vs tors. theta energy: -16.508
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: 6, replica: 6
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -151.264745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.264745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.438476 (E_RNA)
where:
Base-Base interactions energy: -85.886
where: short stacking energy: -39.450
Base-Backbone interact. energy: -0.058
local terms energy: -69.494519
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -9.665
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -179.046888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.046888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.280675 (E_RNA)
where:
Base-Base interactions energy: -125.344
where: short stacking energy: -50.062
Base-Backbone interact. energy: 1.423
local terms energy: -58.946100
where:
bonds (distance) C4'-P energy: -7.308
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -6.133
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -64.971290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.971290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.346575 (E_RNA)
where:
Base-Base interactions energy: -32.681
where: short stacking energy: -13.332
Base-Backbone interact. energy: -1.114
local terms energy: -44.552003
where:
bonds (distance) C4'-P energy: -11.473
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -7.793
flat angles P-C4'-P energy: -10.268
tors. eta vs tors. theta energy: 4.231
Dist. restrs. and SS energy: 13.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -233.304142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.304142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.673904 (E_RNA)
where:
Base-Base interactions energy: -149.065
where: short stacking energy: -65.330
Base-Backbone interact. energy: -0.157
local terms energy: -84.452247
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -13.630
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -20.840
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: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -237.669721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.669721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.932213 (E_RNA)
where:
Base-Base interactions energy: -159.965
where: short stacking energy: -72.828
Base-Backbone interact. energy: -0.073
local terms energy: -81.757299
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -19.301
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -201.558007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.826337 (E_RNA)
where:
Base-Base interactions energy: -129.849
where: short stacking energy: -63.583
Base-Backbone interact. energy: 1.580
local terms energy: -74.557410
where:
bonds (distance) C4'-P energy: -11.527
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -19.367
flat angles P-C4'-P energy: -8.608
tors. eta vs tors. theta energy: -15.289
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: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -198.371037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.371037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.581497 (E_RNA)
where:
Base-Base interactions energy: -130.366
where: short stacking energy: -55.524
Base-Backbone interact. energy: -0.089
local terms energy: -68.236869
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -9.269
flat angles C4'-P-C4' energy: -16.820
flat angles P-C4'-P energy: -12.135
tors. eta vs tors. theta energy: -14.523
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -171.908682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.883099 (E_RNA)
where:
Base-Base interactions energy: -110.157
where: short stacking energy: -36.640
Base-Backbone interact. energy: 0.121
local terms energy: -63.847103
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -15.976
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -11.491
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -196.544204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.544204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.874981 (E_RNA)
where:
Base-Base interactions energy: -134.706
where: short stacking energy: -53.110
Base-Backbone interact. energy: -0.462
local terms energy: -61.706715
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -15.405
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -11.307
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -195.439579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.439579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.687068 (E_RNA)
where:
Base-Base interactions energy: -122.624
where: short stacking energy: -44.945
Base-Backbone interact. energy: -0.215
local terms energy: -74.951912
where:
bonds (distance) C4'-P energy: -14.579
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -20.582
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -98.820138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.117096 (E_RNA)
where:
Base-Base interactions energy: -66.018
where: short stacking energy: -20.707
Base-Backbone interact. energy: 1.022
local terms energy: -39.120522
where:
bonds (distance) C4'-P energy: -16.406
bonds (distance) P-C4' energy: -9.152
flat angles C4'-P-C4' energy: -4.384
flat angles P-C4'-P energy: -6.639
tors. eta vs tors. theta energy: -2.540
Dist. restrs. and SS energy: 5.297 (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: 3
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -230.863350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.863350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.966504 (E_RNA)
where:
Base-Base interactions energy: -150.354
where: short stacking energy: -64.461
Base-Backbone interact. energy: -0.314
local terms energy: -80.376512
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -17.257
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -17.510
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -212.632945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.632945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.444854 (E_RNA)
where:
Base-Base interactions energy: -138.493
where: short stacking energy: -61.871
Base-Backbone interact. energy: 1.138
local terms energy: -76.089208
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -16.863
flat angles P-C4'-P energy: -11.107
tors. eta vs tors. theta energy: -14.914
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -224.220347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.220347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.694489 (E_RNA)
where:
Base-Base interactions energy: -151.260
where: short stacking energy: -65.025
Base-Backbone interact. energy: -0.056
local terms energy: -77.412076
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -17.780
flat angles C4'-P-C4' energy: -19.449
flat angles P-C4'-P energy: -6.872
tors. eta vs tors. theta energy: -18.578
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -198.052256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.052256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.130651 (E_RNA)
where:
Base-Base interactions energy: -125.949
where: short stacking energy: -46.944
Base-Backbone interact. energy: 0.560
local terms energy: -72.740923
where:
bonds (distance) C4'-P energy: -15.611
bonds (distance) P-C4' energy: -16.448
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -12.761
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -163.072031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.687598 (E_RNA)
where:
Base-Base interactions energy: -101.436
where: short stacking energy: -42.722
Base-Backbone interact. energy: 0.508
local terms energy: -66.760038
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 4.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -184.576525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.576525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.111495 (E_RNA)
where:
Base-Base interactions energy: -125.198
where: short stacking energy: -43.877
Base-Backbone interact. energy: -0.397
local terms energy: -59.970733
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -15.535
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -10.334
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -175.951540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.951540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.019776 (E_RNA)
where:
Base-Base interactions energy: -122.255
where: short stacking energy: -47.489
Base-Backbone interact. energy: -0.317
local terms energy: -54.447894
where:
bonds (distance) C4'-P energy: -11.578
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -10.155
flat angles P-C4'-P energy: -9.670
tors. eta vs tors. theta energy: -5.562
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: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -93.882883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.681347 (E_RNA)
where:
Base-Base interactions energy: -48.444
where: short stacking energy: -20.930
Base-Backbone interact. energy: 0.545
local terms energy: -56.488916
where:
bonds (distance) C4'-P energy: -12.365
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -13.016
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -2.250
Dist. restrs. and SS energy: 9.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -231.854571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.854571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.669004 (E_RNA)
where:
Base-Base interactions energy: -149.212
where: short stacking energy: -61.592
Base-Backbone interact. energy: -0.397
local terms energy: -83.059927
where:
bonds (distance) C4'-P energy: -15.791
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -18.394
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: 2, replica: 3
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -228.141219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.141219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.263680 (E_RNA)
where:
Base-Base interactions energy: -145.356
where: short stacking energy: -64.796
Base-Backbone interact. energy: -0.228
local terms energy: -82.680054
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -21.358
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -221.029283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.029283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.300982 (E_RNA)
where:
Base-Base interactions energy: -152.573
where: short stacking energy: -67.729
Base-Backbone interact. energy: -0.103
local terms energy: -74.008703
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -8.584
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -17.793
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.384 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -191.040465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.213373 (E_RNA)
where:
Base-Base interactions energy: -122.060
where: short stacking energy: -49.610
Base-Backbone interact. energy: -0.217
local terms energy: -68.936666
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -11.543
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -193.902916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.306248 (E_RNA)
where:
Base-Base interactions energy: -131.236
where: short stacking energy: -52.290
Base-Backbone interact. energy: -0.335
local terms energy: -65.385317
where:
bonds (distance) C4'-P energy: -12.100
bonds (distance) P-C4' energy: -15.002
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -12.424
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -174.388442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.388442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.786048 (E_RNA)
where:
Base-Base interactions energy: -113.120
where: short stacking energy: -48.073
Base-Backbone interact. energy: -0.237
local terms energy: -62.428536
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -14.367
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -6.369
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: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -172.881242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.620306 (E_RNA)
where:
Base-Base interactions energy: -112.190
where: short stacking energy: -43.615
Base-Backbone interact. energy: -0.618
local terms energy: -61.812273
where:
bonds (distance) C4'-P energy: -14.400
bonds (distance) P-C4' energy: -10.919
flat angles C4'-P-C4' energy: -14.978
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -10.799
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -111.996533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.292475 (E_RNA)
where:
Base-Base interactions energy: -74.427
where: short stacking energy: -26.302
Base-Backbone interact. energy: -0.498
local terms energy: -45.367626
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -10.443
flat angles C4'-P-C4' energy: -9.923
flat angles P-C4'-P energy: -5.043
tors. eta vs tors. theta energy: -4.713
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -231.230251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.230251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.271436 (E_RNA)
where:
Base-Base interactions energy: -148.076
where: short stacking energy: -64.570
Base-Backbone interact. energy: -0.921
local terms energy: -82.273630
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -19.349
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -227.481506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.681754 (E_RNA)
where:
Base-Base interactions energy: -146.554
where: short stacking energy: -64.067
Base-Backbone interact. energy: -0.092
local terms energy: -83.243053
where:
bonds (distance) C4'-P energy: -16.782
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -17.806
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -211.949659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.195742 (E_RNA)
where:
Base-Base interactions energy: -140.584
where: short stacking energy: -53.682
Base-Backbone interact. energy: -0.436
local terms energy: -71.176265
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -12.219
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -14.328
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -193.819922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.819922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.500380 (E_RNA)
where:
Base-Base interactions energy: -127.172
where: short stacking energy: -47.265
Base-Backbone interact. energy: -0.284
local terms energy: -69.044407
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -11.744
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -15.470
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -184.125556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.530405 (E_RNA)
where:
Base-Base interactions energy: -118.625
where: short stacking energy: -45.121
Base-Backbone interact. energy: -0.020
local terms energy: -66.885560
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -15.866
flat angles C4'-P-C4' energy: -12.303
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -13.844
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -162.944547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.944547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.338723 (E_RNA)
where:
Base-Base interactions energy: -108.847
where: short stacking energy: -40.799
Base-Backbone interact. energy: -0.469
local terms energy: -59.022499
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -10.884
flat angles C4'-P-C4' energy: -11.413
flat angles P-C4'-P energy: -8.469
tors. eta vs tors. theta energy: -11.575
Dist. restrs. and SS energy: 5.394 (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: 6
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -154.055393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.419336 (E_RNA)
where:
Base-Base interactions energy: -94.370
where: short stacking energy: -42.031
Base-Backbone interact. energy: -0.106
local terms energy: -62.943253
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -6.239
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: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -108.161681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.161681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.289710 (E_RNA)
where:
Base-Base interactions energy: -71.350
where: short stacking energy: -29.329
Base-Backbone interact. energy: 1.196
local terms energy: -51.350740
where:
bonds (distance) C4'-P energy: -13.042
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -6.628
tors. eta vs tors. theta energy: -0.372
Dist. restrs. and SS energy: 13.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -232.570499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.774447 (E_RNA)
where:
Base-Base interactions energy: -152.370
where: short stacking energy: -68.401
Base-Backbone interact. energy: 0.183
local terms energy: -80.587934
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -15.108
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -227.657954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.111423 (E_RNA)
where:
Base-Base interactions energy: -148.882
where: short stacking energy: -65.107
Base-Backbone interact. energy: 0.053
local terms energy: -79.283015
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -16.838
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -184.440139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.761552 (E_RNA)
where:
Base-Base interactions energy: -121.413
where: short stacking energy: -47.751
Base-Backbone interact. energy: -0.012
local terms energy: -64.573689
where:
bonds (distance) C4'-P energy: -6.250
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -14.081
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -10.633
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -190.767150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.767150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.872826 (E_RNA)
where:
Base-Base interactions energy: -132.709
where: short stacking energy: -55.499
Base-Backbone interact. energy: 0.509
local terms energy: -58.673183
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -12.997
flat angles C4'-P-C4' energy: -11.183
flat angles P-C4'-P energy: -8.185
tors. eta vs tors. theta energy: -15.979
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -186.730667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.730667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.974931 (E_RNA)
where:
Base-Base interactions energy: -124.859
where: short stacking energy: -50.881
Base-Backbone interact. energy: -0.572
local terms energy: -64.543716
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -16.695
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -12.376
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: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -175.799068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.799068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.952341 (E_RNA)
where:
Base-Base interactions energy: -132.387
where: short stacking energy: -47.250
Base-Backbone interact. energy: -0.017
local terms energy: -44.548312
where:
bonds (distance) C4'-P energy: -9.056
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -11.060
flat angles P-C4'-P energy: 1.462
tors. eta vs tors. theta energy: -11.607
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: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -130.747729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.747729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.246113 (E_RNA)
where:
Base-Base interactions energy: -83.440
where: short stacking energy: -38.569
Base-Backbone interact. energy: -1.102
local terms energy: -53.610062
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -6.035
tors. eta vs tors. theta energy: -4.788
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -128.883554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.883554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.766835 (E_RNA)
where:
Base-Base interactions energy: -80.192
where: short stacking energy: -33.440
Base-Backbone interact. energy: -0.172
local terms energy: -52.402941
where:
bonds (distance) C4'-P energy: -10.466
bonds (distance) P-C4' energy: -16.117
flat angles C4'-P-C4' energy: -12.763
flat angles P-C4'-P energy: -8.095
tors. eta vs tors. theta energy: -4.962
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: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -228.388785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.388785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.489176 (E_RNA)
where:
Base-Base interactions energy: -151.350
where: short stacking energy: -64.989
Base-Backbone interact. energy: -0.235
local terms energy: -78.345047
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -11.688
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -18.011
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -223.954621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.954621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.363983 (E_RNA)
where:
Base-Base interactions energy: -151.714
where: short stacking energy: -69.959
Base-Backbone interact. energy: -0.639
local terms energy: -72.010929
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -11.460
flat angles P-C4'-P energy: -10.947
tors. eta vs tors. theta energy: -16.670
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: 8
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -213.816293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.900085 (E_RNA)
where:
Base-Base interactions energy: -142.187
where: short stacking energy: -57.558
Base-Backbone interact. energy: -0.308
local terms energy: -72.404928
where:
bonds (distance) C4'-P energy: -13.400
bonds (distance) P-C4' energy: -14.219
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -16.576
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -195.270078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.913533 (E_RNA)
where:
Base-Base interactions energy: -123.442
where: short stacking energy: -48.538
Base-Backbone interact. energy: 1.668
local terms energy: -74.138729
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -11.954
tors. eta vs tors. theta energy: -14.221
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: 5, replica: 3
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -211.863401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.945301 (E_RNA)
where:
Base-Base interactions energy: -138.526
where: short stacking energy: -56.496
Base-Backbone interact. energy: -0.530
local terms energy: -72.889449
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -11.168
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -18.327
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -147.156763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.293665 (E_RNA)
where:
Base-Base interactions energy: -100.363
where: short stacking energy: -40.429
Base-Backbone interact. energy: -0.001
local terms energy: -52.796129
where:
bonds (distance) C4'-P energy: -13.773
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -7.722
flat angles P-C4'-P energy: -6.177
tors. eta vs tors. theta energy: -6.182
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -149.902279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.089691 (E_RNA)
where:
Base-Base interactions energy: -98.127
where: short stacking energy: -35.312
Base-Backbone interact. energy: -0.168
local terms energy: -58.461253
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -7.449
flat angles P-C4'-P energy: -8.108
tors. eta vs tors. theta energy: -9.485
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -136.840006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.840006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.873857 (E_RNA)
where:
Base-Base interactions energy: -94.481
where: short stacking energy: -29.345
Base-Backbone interact. energy: 0.675
local terms energy: -51.067686
where:
bonds (distance) C4'-P energy: -9.465
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -5.716
tors. eta vs tors. theta energy: -2.848
Dist. restrs. and SS energy: 8.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -238.266417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.266417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.369244 (E_RNA)
where:
Base-Base interactions energy: -164.236
where: short stacking energy: -66.954
Base-Backbone interact. energy: -0.222
local terms energy: -74.456852
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -14.512
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -18.299
Dist. restrs. and SS energy: 0.103 (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: 7
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -220.178967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.178967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.797162 (E_RNA)
where:
Base-Base interactions energy: -147.288
where: short stacking energy: -64.315
Base-Backbone interact. energy: 0.078
local terms energy: -73.587103
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -16.969
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -208.208471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.208471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.390661 (E_RNA)
where:
Base-Base interactions energy: -140.586
where: short stacking energy: -54.406
Base-Backbone interact. energy: -0.743
local terms energy: -67.061913
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -14.262
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -15.331
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -207.759447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.759447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.782355 (E_RNA)
where:
Base-Base interactions energy: -142.365
where: short stacking energy: -54.331
Base-Backbone interact. energy: -0.690
local terms energy: -64.726535
where:
bonds (distance) C4'-P energy: -12.914
bonds (distance) P-C4' energy: -9.574
flat angles C4'-P-C4' energy: -16.894
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -164.741411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.741411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.626029 (E_RNA)
where:
Base-Base interactions energy: -107.461
where: short stacking energy: -42.773
Base-Backbone interact. energy: -0.248
local terms energy: -57.916961
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -14.754
flat angles C4'-P-C4' energy: -8.327
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -186.719923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.719923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.907317 (E_RNA)
where:
Base-Base interactions energy: -130.766
where: short stacking energy: -46.315
Base-Backbone interact. energy: -0.313
local terms energy: -55.828398
where:
bonds (distance) C4'-P energy: -13.675
bonds (distance) P-C4' energy: -7.627
flat angles C4'-P-C4' energy: -11.103
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -142.036693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.036693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.501969 (E_RNA)
where:
Base-Base interactions energy: -89.247
where: short stacking energy: -27.633
Base-Backbone interact. energy: -0.181
local terms energy: -55.073064
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -17.101
flat angles P-C4'-P energy: -3.329
tors. eta vs tors. theta energy: -2.624
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -122.561440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.561440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.421454 (E_RNA)
where:
Base-Base interactions energy: -80.303
where: short stacking energy: -22.461
Base-Backbone interact. energy: -0.016
local terms energy: -46.267664
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -10.822
flat angles C4'-P-C4' energy: -8.748
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -2.451
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -235.629690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.629690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.705571 (E_RNA)
where:
Base-Base interactions energy: -160.596
where: short stacking energy: -72.008
Base-Backbone interact. energy: -0.231
local terms energy: -75.249347
where:
bonds (distance) C4'-P energy: -11.516
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -16.381
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -221.940340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.940340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.161170 (E_RNA)
where:
Base-Base interactions energy: -147.273
where: short stacking energy: -55.244
Base-Backbone interact. energy: -0.728
local terms energy: -74.160186
where:
bonds (distance) C4'-P energy: -8.630
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -16.038
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -217.363485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.363485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.429811 (E_RNA)
where:
Base-Base interactions energy: -144.457
where: short stacking energy: -55.094
Base-Backbone interact. energy: -0.714
local terms energy: -72.259618
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -17.312
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -199.527601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.527601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.739537 (E_RNA)
where:
Base-Base interactions energy: -127.816
where: short stacking energy: -44.694
Base-Backbone interact. energy: -0.467
local terms energy: -71.456540
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -7.103
tors. eta vs tors. theta energy: -11.002
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -139.899578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.899578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.207243 (E_RNA)
where:
Base-Base interactions energy: -87.964
where: short stacking energy: -39.215
Base-Backbone interact. energy: -0.090
local terms energy: -59.152944
where:
bonds (distance) C4'-P energy: -9.089
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -4.281
Dist. restrs. and SS energy: 7.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -175.205802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.424822 (E_RNA)
where:
Base-Base interactions energy: -115.864
where: short stacking energy: -40.603
Base-Backbone interact. energy: 0.427
local terms energy: -67.573871
where:
bonds (distance) C4'-P energy: -11.673
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -10.183
Dist. restrs. and SS energy: 7.219 (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: 3
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -161.570341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.736165 (E_RNA)
where:
Base-Base interactions energy: -102.982
where: short stacking energy: -41.884
Base-Backbone interact. energy: -0.650
local terms energy: -60.104544
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -123.984431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.984431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.263389 (E_RNA)
where:
Base-Base interactions energy: -82.704
where: short stacking energy: -24.755
Base-Backbone interact. energy: -0.433
local terms energy: -48.126535
where:
bonds (distance) C4'-P energy: -9.391
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -7.846
tors. eta vs tors. theta energy: -0.968
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -238.389687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.624604 (E_RNA)
where:
Base-Base interactions energy: -158.823
where: short stacking energy: -71.608
Base-Backbone interact. energy: -0.348
local terms energy: -79.488702
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -14.803
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -16.921
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -228.528380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.767566 (E_RNA)
where:
Base-Base interactions energy: -150.770
where: short stacking energy: -66.442
Base-Backbone interact. energy: -0.513
local terms energy: -77.484698
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -14.492
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -16.787
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -218.336578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.336578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.652109 (E_RNA)
where:
Base-Base interactions energy: -142.711
where: short stacking energy: -61.372
Base-Backbone interact. energy: -1.056
local terms energy: -74.884968
where:
bonds (distance) C4'-P energy: -14.663
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -8.383
tors. eta vs tors. theta energy: -18.400
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -194.492428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.956449 (E_RNA)
where:
Base-Base interactions energy: -128.204
where: short stacking energy: -47.318
Base-Backbone interact. energy: 0.100
local terms energy: -66.851643
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -12.042
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -12.237
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -172.408905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.483646 (E_RNA)
where:
Base-Base interactions energy: -114.304
where: short stacking energy: -37.086
Base-Backbone interact. energy: 0.091
local terms energy: -61.191489
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -15.894
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -10.854
tors. eta vs tors. theta energy: -8.532
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -114.625785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.625785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.297135 (E_RNA)
where:
Base-Base interactions energy: -66.665
where: short stacking energy: -18.578
Base-Backbone interact. energy: -0.779
local terms energy: -54.853295
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -19.017
flat angles C4'-P-C4' energy: -9.992
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -1.156
Dist. restrs. and SS energy: 7.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -161.161085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.161085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.621044 (E_RNA)
where:
Base-Base interactions energy: -102.924
where: short stacking energy: -41.943
Base-Backbone interact. energy: -0.834
local terms energy: -60.863437
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -7.562
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: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -98.348047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.348047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.292415 (E_RNA)
where:
Base-Base interactions energy: -59.461
where: short stacking energy: -18.058
Base-Backbone interact. energy: 2.568
local terms energy: -56.721717
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -15.520
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -2.146
Dist. restrs. and SS energy: 11.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -241.952493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.952493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.504480 (E_RNA)
where:
Base-Base interactions energy: -158.405
where: short stacking energy: -72.445
Base-Backbone interact. energy: -0.299
local terms energy: -83.824299
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -19.494
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -17.544
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -219.636219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.636219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.927387 (E_RNA)
where:
Base-Base interactions energy: -146.743
where: short stacking energy: -64.424
Base-Backbone interact. energy: -0.709
local terms energy: -72.474780
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -15.593
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -17.855
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: 3, replica: 8
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -206.015883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.015883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.774780 (E_RNA)
where:
Base-Base interactions energy: -142.007
where: short stacking energy: -56.106
Base-Backbone interact. energy: -0.435
local terms energy: -64.333194
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -12.294
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -12.441
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: 4
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -204.381997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.381997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.429495 (E_RNA)
where:
Base-Base interactions energy: -132.853
where: short stacking energy: -49.798
Base-Backbone interact. energy: -0.585
local terms energy: -70.991280
where:
bonds (distance) C4'-P energy: -12.398
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -13.044
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: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -180.244983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.710822 (E_RNA)
where:
Base-Base interactions energy: -125.882
where: short stacking energy: -40.757
Base-Backbone interact. energy: 0.315
local terms energy: -56.606944
where:
bonds (distance) C4'-P energy: -15.848
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -10.337
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -5.314
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -159.741157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.741157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.340936 (E_RNA)
where:
Base-Base interactions energy: -104.581
where: short stacking energy: -35.319
Base-Backbone interact. energy: -0.466
local terms energy: -58.293970
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -11.422
flat angles P-C4'-P energy: -3.723
tors. eta vs tors. theta energy: -9.003
Dist. restrs. and SS energy: 3.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -118.379927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.379927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.189255 (E_RNA)
where:
Base-Base interactions energy: -61.755
where: short stacking energy: -26.717
Base-Backbone interact. energy: -0.513
local terms energy: -63.921302
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -7.198
tors. eta vs tors. theta energy: -7.133
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -76.988194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.988194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.030260 (E_RNA)
where:
Base-Base interactions energy: -61.977
where: short stacking energy: -13.432
Base-Backbone interact. energy: 0.793
local terms energy: -30.062574
where:
bonds (distance) C4'-P energy: -9.106
bonds (distance) P-C4' energy: -14.058
flat angles C4'-P-C4' energy: -6.250
flat angles P-C4'-P energy: -6.223
tors. eta vs tors. theta energy: 5.574
Dist. restrs. and SS energy: 12.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -238.341427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.341427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.561934 (E_RNA)
where:
Base-Base interactions energy: -162.578
where: short stacking energy: -72.526
Base-Backbone interact. energy: -0.478
local terms energy: -75.916677
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -13.997
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -19.765
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -224.394928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.394928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.485172 (E_RNA)
where:
Base-Base interactions energy: -137.578
where: short stacking energy: -54.281
Base-Backbone interact. energy: -0.596
local terms energy: -86.311487
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -13.806
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -206.745133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.950476 (E_RNA)
where:
Base-Base interactions energy: -139.241
where: short stacking energy: -56.062
Base-Backbone interact. energy: -0.484
local terms energy: -67.225050
where:
bonds (distance) C4'-P energy: -10.552
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -15.119
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -9.989
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -194.067728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.067728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.327198 (E_RNA)
where:
Base-Base interactions energy: -127.447
where: short stacking energy: -47.862
Base-Backbone interact. energy: -0.953
local terms energy: -66.926850
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -10.218
flat angles P-C4'-P energy: -7.941
tors. eta vs tors. theta energy: -12.789
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -178.307771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.307771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.553534 (E_RNA)
where:
Base-Base interactions energy: -125.409
where: short stacking energy: -38.176
Base-Backbone interact. energy: 2.962
local terms energy: -57.570173
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -15.475
flat angles C4'-P-C4' energy: -8.859
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -4.432
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -176.180366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.510787 (E_RNA)
where:
Base-Base interactions energy: -116.073
where: short stacking energy: -43.387
Base-Backbone interact. energy: -0.107
local terms energy: -62.331056
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -14.674
flat angles C4'-P-C4' energy: -8.560
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -13.946
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -105.957626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.330020 (E_RNA)
where:
Base-Base interactions energy: -65.550
where: short stacking energy: -28.460
Base-Backbone interact. energy: 0.180
local terms energy: -50.162304
where:
bonds (distance) C4'-P energy: -13.725
bonds (distance) P-C4' energy: -12.782
flat angles C4'-P-C4' energy: -13.269
flat angles P-C4'-P energy: -7.945
tors. eta vs tors. theta energy: -2.442
Dist. restrs. and SS energy: 9.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -55.207634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.207634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.774062 (E_RNA)
where:
Base-Base interactions energy: -36.999
where: short stacking energy: -7.952
Base-Backbone interact. energy: -0.317
local terms energy: -34.458038
where:
bonds (distance) C4'-P energy: -11.076
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -8.554
flat angles P-C4'-P energy: -3.728
tors. eta vs tors. theta energy: 7.621
Dist. restrs. and SS energy: 16.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -239.611920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.611920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.830226 (E_RNA)
where:
Base-Base interactions energy: -156.091
where: short stacking energy: -70.101
Base-Backbone interact. energy: -0.242
local terms energy: -84.400731
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -19.528
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -19.605
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -221.580616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.580616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.675089 (E_RNA)
where:
Base-Base interactions energy: -144.722
where: short stacking energy: -60.178
Base-Backbone interact. energy: -0.425
local terms energy: -76.527745
where:
bonds (distance) C4'-P energy: -17.370
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -19.019
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -15.758
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -210.079976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.079976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.340316 (E_RNA)
where:
Base-Base interactions energy: -132.959
where: short stacking energy: -50.296
Base-Backbone interact. energy: -0.197
local terms energy: -77.184296
where:
bonds (distance) C4'-P energy: -19.763
bonds (distance) P-C4' energy: -13.882
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -12.102
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: 4, replica: 4
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -200.296503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.296503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.479873 (E_RNA)
where:
Base-Base interactions energy: -133.468
where: short stacking energy: -47.510
Base-Backbone interact. energy: -0.903
local terms energy: -66.209432
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -182.606626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.606626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.287059 (E_RNA)
where:
Base-Base interactions energy: -131.239
where: short stacking energy: -50.177
Base-Backbone interact. energy: 3.900
local terms energy: -58.230033
where:
bonds (distance) C4'-P energy: -11.880
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -8.284
tors. eta vs tors. theta energy: -11.109
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -184.715597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.715597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.319856 (E_RNA)
where:
Base-Base interactions energy: -127.347
where: short stacking energy: -50.302
Base-Backbone interact. energy: -0.389
local terms energy: -58.583696
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -11.500
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -6.843
tors. eta vs tors. theta energy: -12.693
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -156.962519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.962519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.086053 (E_RNA)
where:
Base-Base interactions energy: -93.819
where: short stacking energy: -44.399
Base-Backbone interact. energy: -0.459
local terms energy: -66.808256
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -12.947
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -63.903573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.903573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.946639 (E_RNA)
where:
Base-Base interactions energy: -34.385
where: short stacking energy: -9.972
Base-Backbone interact. energy: -0.326
local terms energy: -44.235871
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -5.706
flat angles P-C4'-P energy: -7.789
tors. eta vs tors. theta energy: 3.626
Dist. restrs. and SS energy: 15.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -233.782822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.782822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.849390 (E_RNA)
where:
Base-Base interactions energy: -159.772
where: short stacking energy: -70.312
Base-Backbone interact. energy: -0.379
local terms energy: -73.697860
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -3.489
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -216.156749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.156749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.507265 (E_RNA)
where:
Base-Base interactions energy: -136.794
where: short stacking energy: -55.940
Base-Backbone interact. energy: -0.320
local terms energy: -79.393243
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -14.317
flat angles C4'-P-C4' energy: -19.594
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -14.571
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -198.657978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.657978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.090835 (E_RNA)
where:
Base-Base interactions energy: -126.797
where: short stacking energy: -43.358
Base-Backbone interact. energy: -0.284
local terms energy: -73.010136
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -12.647
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -196.747009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.747009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.845139 (E_RNA)
where:
Base-Base interactions energy: -133.749
where: short stacking energy: -44.649
Base-Backbone interact. energy: -0.874
local terms energy: -62.222116
where:
bonds (distance) C4'-P energy: -12.413
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -10.536
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -9.466
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -183.973722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.865104 (E_RNA)
where:
Base-Base interactions energy: -122.896
where: short stacking energy: -43.284
Base-Backbone interact. energy: -0.760
local terms energy: -62.209259
where:
bonds (distance) C4'-P energy: -11.620
bonds (distance) P-C4' energy: -10.727
flat angles C4'-P-C4' energy: -17.051
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -9.885
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: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -173.318330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.793029 (E_RNA)
where:
Base-Base interactions energy: -113.085
where: short stacking energy: -45.951
Base-Backbone interact. energy: -0.444
local terms energy: -63.350482
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -16.734
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: -12.159
Dist. restrs. and SS energy: 1.475 (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: 2
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -147.292182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.218816 (E_RNA)
where:
Base-Base interactions energy: -87.448
where: short stacking energy: -36.166
Base-Backbone interact. energy: -0.096
local terms energy: -63.574503
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -8.684
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -10.052
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -90.440550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.440550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.016429 (E_RNA)
where:
Base-Base interactions energy: -56.129
where: short stacking energy: -21.683
Base-Backbone interact. energy: -0.023
local terms energy: -44.448885
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -10.109
flat angles C4'-P-C4' energy: -9.602
flat angles P-C4'-P energy: -3.595
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -230.394195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.394195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.833673 (E_RNA)
where:
Base-Base interactions energy: -155.835
where: short stacking energy: -65.789
Base-Backbone interact. energy: -0.246
local terms energy: -74.752712
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -15.885
flat angles P-C4'-P energy: -8.573
tors. eta vs tors. theta energy: -17.025
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -211.974371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.974371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.520519 (E_RNA)
where:
Base-Base interactions energy: -144.391
where: short stacking energy: -57.888
Base-Backbone interact. energy: -0.529
local terms energy: -67.600478
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -10.302
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -206.841161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.190215 (E_RNA)
where:
Base-Base interactions energy: -135.924
where: short stacking energy: -47.421
Base-Backbone interact. energy: -1.125
local terms energy: -70.141521
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -13.623
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -9.274
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -183.115239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.115239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.968152 (E_RNA)
where:
Base-Base interactions energy: -109.647
where: short stacking energy: -37.840
Base-Backbone interact. energy: -0.013
local terms energy: -74.308479
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -19.956
flat angles P-C4'-P energy: -8.571
tors. eta vs tors. theta energy: -9.253
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: 5, replica: 4
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -199.499145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.499145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.901264 (E_RNA)
where:
Base-Base interactions energy: -132.913
where: short stacking energy: -56.895
Base-Backbone interact. energy: -0.733
local terms energy: -66.255444
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -6.697
tors. eta vs tors. theta energy: -15.238
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -178.392296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.392296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.948223 (E_RNA)
where:
Base-Base interactions energy: -123.792
where: short stacking energy: -51.282
Base-Backbone interact. energy: 0.682
local terms energy: -59.228242
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -12.331
flat angles P-C4'-P energy: -5.353
tors. eta vs tors. theta energy: -15.144
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -150.281340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.281340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.399989 (E_RNA)
where:
Base-Base interactions energy: -101.331
where: short stacking energy: -33.897
Base-Backbone interact. energy: -0.210
local terms energy: -55.859933
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -12.843
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -3.202
tors. eta vs tors. theta energy: -9.568
Dist. restrs. and SS energy: 7.119 (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: 205
Temperature: 1.350000
Total energy: -118.604344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.569524 (E_RNA)
where:
Base-Base interactions energy: -75.324
where: short stacking energy: -26.631
Base-Backbone interact. energy: -0.273
local terms energy: -50.438939
where:
bonds (distance) C4'-P energy: -11.741
bonds (distance) P-C4' energy: -14.966
flat angles C4'-P-C4' energy: -11.006
flat angles P-C4'-P energy: -7.955
tors. eta vs tors. theta energy: -4.770
Dist. restrs. and SS energy: 4.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -240.786220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.786220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.096664 (E_RNA)
where:
Base-Base interactions energy: -158.990
where: short stacking energy: -70.614
Base-Backbone interact. energy: -0.193
local terms energy: -81.914014
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -15.752
flat angles P-C4'-P energy: -13.498
tors. eta vs tors. theta energy: -18.772
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -224.784824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.784824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.878523 (E_RNA)
where:
Base-Base interactions energy: -145.316
where: short stacking energy: -63.042
Base-Backbone interact. energy: -0.336
local terms energy: -79.227145
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -20.985
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -12.656
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -198.721987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.721987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.306516 (E_RNA)
where:
Base-Base interactions energy: -126.054
where: short stacking energy: -57.486
Base-Backbone interact. energy: 0.082
local terms energy: -76.334329
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -15.672
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -10.414
tors. eta vs tors. theta energy: -16.802
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -211.337028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.140993 (E_RNA)
where:
Base-Base interactions energy: -142.517
where: short stacking energy: -55.898
Base-Backbone interact. energy: -0.529
local terms energy: -69.094579
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -8.657
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -15.830
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: 5, replica: 4
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -200.275261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.922145 (E_RNA)
where:
Base-Base interactions energy: -129.896
where: short stacking energy: -50.072
Base-Backbone interact. energy: -1.103
local terms energy: -70.174698
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -12.087
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -11.673
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -160.661957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.661957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.570800 (E_RNA)
where:
Base-Base interactions energy: -96.974
where: short stacking energy: -39.609
Base-Backbone interact. energy: -0.319
local terms energy: -65.277934
where:
bonds (distance) C4'-P energy: -11.854
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -8.929
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: 7, replica: 2
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -159.473086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.964097 (E_RNA)
where:
Base-Base interactions energy: -101.825
where: short stacking energy: -37.705
Base-Backbone interact. energy: -0.043
local terms energy: -63.052848
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -10.826
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -11.311
Dist. restrs. and SS energy: 4.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -108.709601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.475197 (E_RNA)
where:
Base-Base interactions energy: -67.008
where: short stacking energy: -30.404
Base-Backbone interact. energy: -0.789
local terms energy: -50.678201
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -6.406
flat angles P-C4'-P energy: -9.042
tors. eta vs tors. theta energy: -2.792
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -231.910712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.910712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.102253 (E_RNA)
where:
Base-Base interactions energy: -156.147
where: short stacking energy: -67.741
Base-Backbone interact. energy: -0.027
local terms energy: -78.018138
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -17.296
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -15.286
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -217.598517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.598517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.662054 (E_RNA)
where:
Base-Base interactions energy: -144.554
where: short stacking energy: -59.949
Base-Backbone interact. energy: -0.636
local terms energy: -72.472233
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -11.347
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -210.503990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.775371 (E_RNA)
where:
Base-Base interactions energy: -141.058
where: short stacking energy: -61.080
Base-Backbone interact. energy: -0.641
local terms energy: -71.076831
where:
bonds (distance) C4'-P energy: -9.810
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -16.319
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: 4, replica: 4
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -199.179300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.179300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.358725 (E_RNA)
where:
Base-Base interactions energy: -137.007
where: short stacking energy: -48.303
Base-Backbone interact. energy: -1.372
local terms energy: -61.599914
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -13.448
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -10.648
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -198.719462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.719462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.911810 (E_RNA)
where:
Base-Base interactions energy: -132.510
where: short stacking energy: -52.516
Base-Backbone interact. energy: -0.529
local terms energy: -66.263398
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -14.051
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -10.091
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -159.914762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.914762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.633216 (E_RNA)
where:
Base-Base interactions energy: -101.480
where: short stacking energy: -36.923
Base-Backbone interact. energy: -0.226
local terms energy: -62.818877
where:
bonds (distance) C4'-P energy: -18.086
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -11.287
flat angles P-C4'-P energy: -8.008
tors. eta vs tors. theta energy: -10.052
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -156.427929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.427929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.378840 (E_RNA)
where:
Base-Base interactions energy: -101.450
where: short stacking energy: -33.521
Base-Backbone interact. energy: 2.380
local terms energy: -59.491026
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -5.936
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -85.853172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.267530 (E_RNA)
where:
Base-Base interactions energy: -48.727
where: short stacking energy: -25.658
Base-Backbone interact. energy: -0.474
local terms energy: -43.097142
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -11.630
flat angles C4'-P-C4' energy: -9.338
flat angles P-C4'-P energy: -8.767
tors. eta vs tors. theta energy: -0.823
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -223.503627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.806760 (E_RNA)
where:
Base-Base interactions energy: -154.271
where: short stacking energy: -68.926
Base-Backbone interact. energy: -0.377
local terms energy: -69.555408
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -15.905
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -218.459219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.459219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.476669 (E_RNA)
where:
Base-Base interactions energy: -148.055
where: short stacking energy: -59.052
Base-Backbone interact. energy: -0.468
local terms energy: -69.953219
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -16.914
flat angles C4'-P-C4' energy: -11.972
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -13.360
Dist. restrs. and SS energy: 0.017 (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: 208
Temperature: 1.028571
Total energy: -213.119685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.119685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.402085 (E_RNA)
where:
Base-Base interactions energy: -138.822
where: short stacking energy: -61.125
Base-Backbone interact. energy: -0.166
local terms energy: -74.695535
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -11.655
tors. eta vs tors. theta energy: -13.177
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -188.086426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.086426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.673000 (E_RNA)
where:
Base-Base interactions energy: -125.919
where: short stacking energy: -41.176
Base-Backbone interact. energy: 0.897
local terms energy: -65.650568
where:
bonds (distance) C4'-P energy: -13.144
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -14.658
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -13.142
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: 5, replica: 8
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -197.843152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.843152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.243099 (E_RNA)
where:
Base-Base interactions energy: -141.914
where: short stacking energy: -56.159
Base-Backbone interact. energy: -0.563
local terms energy: -56.640927
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -11.256
flat angles C4'-P-C4' energy: -13.995
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -14.440
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -140.873423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.873423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.977520 (E_RNA)
where:
Base-Base interactions energy: -98.512
where: short stacking energy: -38.889
Base-Backbone interact. energy: -0.163
local terms energy: -47.674503
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -10.758
flat angles C4'-P-C4' energy: -11.043
flat angles P-C4'-P energy: -9.153
tors. eta vs tors. theta energy: -9.091
Dist. restrs. and SS energy: 5.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -163.216685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.216685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.588026 (E_RNA)
where:
Base-Base interactions energy: -102.540
where: short stacking energy: -39.932
Base-Backbone interact. energy: -0.349
local terms energy: -63.504490
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -10.405
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: -11.265
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -106.980674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.138275 (E_RNA)
where:
Base-Base interactions energy: -66.614
where: short stacking energy: -20.762
Base-Backbone interact. energy: -0.407
local terms energy: -43.205087
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -4.710
tors. eta vs tors. theta energy: 1.701
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -226.953581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.953581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.187624 (E_RNA)
where:
Base-Base interactions energy: -151.049
where: short stacking energy: -64.593
Base-Backbone interact. energy: -0.187
local terms energy: -75.950982
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -19.511
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -13.364
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -229.001440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.001440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.355355 (E_RNA)
where:
Base-Base interactions energy: -152.715
where: short stacking energy: -66.168
Base-Backbone interact. energy: -1.016
local terms energy: -75.624486
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -14.346
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -15.544
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -211.043125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.043125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.081314 (E_RNA)
where:
Base-Base interactions energy: -143.800
where: short stacking energy: -59.461
Base-Backbone interact. energy: 0.486
local terms energy: -67.767681
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -11.362
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -14.090
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -210.046514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.639644 (E_RNA)
where:
Base-Base interactions energy: -144.155
where: short stacking energy: -62.832
Base-Backbone interact. energy: -0.457
local terms energy: -66.837956
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -14.875
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -15.424
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -184.893376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.117271 (E_RNA)
where:
Base-Base interactions energy: -114.502
where: short stacking energy: -45.256
Base-Backbone interact. energy: -0.480
local terms energy: -72.135550
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -13.908
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: 6, replica: 1
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -148.397228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.397228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.000716 (E_RNA)
where:
Base-Base interactions energy: -94.808
where: short stacking energy: -33.657
Base-Backbone interact. energy: -0.262
local terms energy: -66.920410
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -19.807
flat angles C4'-P-C4' energy: -14.014
flat angles P-C4'-P energy: -10.862
tors. eta vs tors. theta energy: -5.220
Dist. restrs. and SS energy: 6.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.990 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -138.652926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.652926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.811657 (E_RNA)
where:
Base-Base interactions energy: -94.159
where: short stacking energy: -36.285
Base-Backbone interact. energy: -1.143
local terms energy: -48.007744
where:
bonds (distance) C4'-P energy: -10.899
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -9.995
flat angles P-C4'-P energy: -2.523
tors. eta vs tors. theta energy: -7.301
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -115.864683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.864683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.132450 (E_RNA)
where:
Base-Base interactions energy: -76.050
where: short stacking energy: -32.635
Base-Backbone interact. energy: -0.845
local terms energy: -42.236526
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -10.310
flat angles P-C4'-P energy: -1.038
tors. eta vs tors. theta energy: -2.596
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -225.012230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.452064 (E_RNA)
where:
Base-Base interactions energy: -141.748
where: short stacking energy: -62.887
Base-Backbone interact. energy: -0.736
local terms energy: -82.967916
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -17.075
tors. eta vs tors. theta energy: -15.773
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: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -229.949639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.949639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.438983 (E_RNA)
where:
Base-Base interactions energy: -150.426
where: short stacking energy: -60.812
Base-Backbone interact. energy: -0.166
local terms energy: -79.847151
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -17.190
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -15.573
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -203.607704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.607704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.872645 (E_RNA)
where:
Base-Base interactions energy: -129.372
where: short stacking energy: -48.870
Base-Backbone interact. energy: -0.324
local terms energy: -74.177394
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -15.312
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -11.209
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -198.987399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.987399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.518025 (E_RNA)
where:
Base-Base interactions energy: -128.983
where: short stacking energy: -47.272
Base-Backbone interact. energy: -0.231
local terms energy: -73.944596
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -12.760
flat angles P-C4'-P energy: -10.278
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -188.398290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.398290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.719802 (E_RNA)
where:
Base-Base interactions energy: -119.990
where: short stacking energy: -53.029
Base-Backbone interact. energy: -0.279
local terms energy: -70.450624
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -13.165
flat angles C4'-P-C4' energy: -15.341
flat angles P-C4'-P energy: -4.910
tors. eta vs tors. theta energy: -17.781
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: 6, replica: 1
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -162.745318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.745318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.462590 (E_RNA)
where:
Base-Base interactions energy: -114.909
where: short stacking energy: -51.149
Base-Backbone interact. energy: -0.391
local terms energy: -60.415517
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -16.245
flat angles C4'-P-C4' energy: -8.377
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: -12.875
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -115.592041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.592041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.396907 (E_RNA)
where:
Base-Base interactions energy: -70.218
where: short stacking energy: -18.605
Base-Backbone interact. energy: -0.661
local terms energy: -48.353054
where:
bonds (distance) C4'-P energy: -9.382
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -14.064
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -1.229
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -152.483027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.654800 (E_RNA)
where:
Base-Base interactions energy: -96.751
where: short stacking energy: -43.810
Base-Backbone interact. energy: 0.709
local terms energy: -59.612532
where:
bonds (distance) C4'-P energy: -9.683
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -10.521
flat angles P-C4'-P energy: -8.528
tors. eta vs tors. theta energy: -11.783
Dist. restrs. and SS energy: 3.172 (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: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -219.280228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.904391 (E_RNA)
where:
Base-Base interactions energy: -142.954
where: short stacking energy: -67.326
Base-Backbone interact. energy: -0.481
local terms energy: -76.469818
where:
bonds (distance) C4'-P energy: -14.692
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -16.738
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: 5
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -222.311478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.659906 (E_RNA)
where:
Base-Base interactions energy: -148.026
where: short stacking energy: -58.537
Base-Backbone interact. energy: -0.262
local terms energy: -74.371339
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -14.832
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -13.423
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -210.823428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.823428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.550893 (E_RNA)
where:
Base-Base interactions energy: -134.801
where: short stacking energy: -49.966
Base-Backbone interact. energy: -0.437
local terms energy: -76.313070
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.863
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -14.814
Dist. restrs. and SS energy: 0.727 (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: 8
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -196.044877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.663115 (E_RNA)
where:
Base-Base interactions energy: -130.961
where: short stacking energy: -49.423
Base-Backbone interact. energy: -0.468
local terms energy: -68.050656
where:
bonds (distance) C4'-P energy: -14.560
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -15.267
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -9.518
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -179.456261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.132516 (E_RNA)
where:
Base-Base interactions energy: -121.222
where: short stacking energy: -45.968
Base-Backbone interact. energy: -0.901
local terms energy: -60.008962
where:
bonds (distance) C4'-P energy: -12.273
bonds (distance) P-C4' energy: -11.450
flat angles C4'-P-C4' energy: -14.898
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -9.811
Dist. restrs. and SS energy: 2.676 (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: 1
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -163.573663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.573663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.567125 (E_RNA)
where:
Base-Base interactions energy: -114.376
where: short stacking energy: -37.169
Base-Backbone interact. energy: -0.117
local terms energy: -54.114524
where:
bonds (distance) C4'-P energy: -11.417
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -9.973
flat angles P-C4'-P energy: -5.209
tors. eta vs tors. theta energy: -10.442
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.040 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -105.487837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.647493 (E_RNA)
where:
Base-Base interactions energy: -75.850
where: short stacking energy: -29.960
Base-Backbone interact. energy: -0.497
local terms energy: -41.970335
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -12.357
flat angles C4'-P-C4' energy: -4.244
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: 0.162
Dist. restrs. and SS energy: 7.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.669 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -137.280218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.280218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.383968 (E_RNA)
where:
Base-Base interactions energy: -82.276
where: short stacking energy: -40.946
Base-Backbone interact. energy: -0.260
local terms energy: -60.848096
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -10.717
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -9.942
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -216.695984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.695984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.330507 (E_RNA)
where:
Base-Base interactions energy: -142.017
where: short stacking energy: -62.478
Base-Backbone interact. energy: 0.781
local terms energy: -76.308623
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -227.155225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.155225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.225829 (E_RNA)
where:
Base-Base interactions energy: -155.521
where: short stacking energy: -66.641
Base-Backbone interact. energy: -0.204
local terms energy: -71.500781
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -17.165
flat angles P-C4'-P energy: -6.918
tors. eta vs tors. theta energy: -16.747
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: 3, replica: 7
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -204.700849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.371082 (E_RNA)
where:
Base-Base interactions energy: -132.528
where: short stacking energy: -47.584
Base-Backbone interact. energy: -0.663
local terms energy: -72.180263
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -15.274
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -193.735289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.277117 (E_RNA)
where:
Base-Base interactions energy: -121.596
where: short stacking energy: -49.215
Base-Backbone interact. energy: -0.442
local terms energy: -72.238908
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -15.389
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -10.677
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -202.205131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.205131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.542348 (E_RNA)
where:
Base-Base interactions energy: -133.829
where: short stacking energy: -54.593
Base-Backbone interact. energy: 0.298
local terms energy: -69.011436
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -11.485
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -15.948
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -156.867443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.867443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.614833 (E_RNA)
where:
Base-Base interactions energy: -96.871
where: short stacking energy: -39.823
Base-Backbone interact. energy: 0.540
local terms energy: -67.869137
where:
bonds (distance) C4'-P energy: -8.804
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.585 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -124.773298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.871899 (E_RNA)
where:
Base-Base interactions energy: -79.444
where: short stacking energy: -35.203
Base-Backbone interact. energy: 1.266
local terms energy: -50.694120
where:
bonds (distance) C4'-P energy: -13.685
bonds (distance) P-C4' energy: -12.393
flat angles C4'-P-C4' energy: -11.303
flat angles P-C4'-P energy: -4.713
tors. eta vs tors. theta energy: -8.600
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -105.728761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.728761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.101629 (E_RNA)
where:
Base-Base interactions energy: -69.950
where: short stacking energy: -18.983
Base-Backbone interact. energy: -0.326
local terms energy: -44.600433
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -14.847
flat angles C4'-P-C4' energy: -11.529
flat angles P-C4'-P energy: -8.602
tors. eta vs tors. theta energy: 5.044
Dist. restrs. and SS energy: 7.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -214.280758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.280758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.374298 (E_RNA)
where:
Base-Base interactions energy: -135.609
where: short stacking energy: -55.440
Base-Backbone interact. energy: -0.789
local terms energy: -77.976101
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -14.887
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -217.306464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.306464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.547831 (E_RNA)
where:
Base-Base interactions energy: -142.969
where: short stacking energy: -56.972
Base-Backbone interact. energy: -0.676
local terms energy: -74.018480
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -16.786
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -227.700749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.700749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.211329 (E_RNA)
where:
Base-Base interactions energy: -153.917
where: short stacking energy: -63.185
Base-Backbone interact. energy: -0.273
local terms energy: -74.021572
where:
bonds (distance) C4'-P energy: -14.200
bonds (distance) P-C4' energy: -14.528
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -7.277
tors. eta vs tors. theta energy: -20.246
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: 3
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -203.077199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.077199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.222683 (E_RNA)
where:
Base-Base interactions energy: -136.541
where: short stacking energy: -56.714
Base-Backbone interact. energy: -0.549
local terms energy: -66.133089
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -12.692
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -7.517
tors. eta vs tors. theta energy: -16.182
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -187.320118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.320118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.909524 (E_RNA)
where:
Base-Base interactions energy: -131.255
where: short stacking energy: -47.904
Base-Backbone interact. energy: -0.407
local terms energy: -56.864953
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -13.535
flat angles C4'-P-C4' energy: -12.210
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -6.370
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -157.336975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.336975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.308095 (E_RNA)
where:
Base-Base interactions energy: -101.386
where: short stacking energy: -34.881
Base-Backbone interact. energy: 1.622
local terms energy: -60.741426
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -14.466
flat angles C4'-P-C4' energy: -9.286
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -8.608
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -158.791951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.791951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.091143 (E_RNA)
where:
Base-Base interactions energy: -100.272
where: short stacking energy: -44.655
Base-Backbone interact. energy: 0.102
local terms energy: -63.920851
where:
bonds (distance) C4'-P energy: -11.475
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -11.099
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -12.568
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -67.098952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.098952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.153704 (E_RNA)
where:
Base-Base interactions energy: -38.716
where: short stacking energy: -14.965
Base-Backbone interact. energy: -0.294
local terms energy: -42.159191
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -11.290
flat angles C4'-P-C4' energy: -11.018
flat angles P-C4'-P energy: -5.099
tors. eta vs tors. theta energy: 0.409
Dist. restrs. and SS energy: 14.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -221.106227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.106227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.218379 (E_RNA)
where:
Base-Base interactions energy: -146.463
where: short stacking energy: -58.803
Base-Backbone interact. energy: -0.654
local terms energy: -74.811329
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -11.926
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -208.672424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.211130 (E_RNA)
where:
Base-Base interactions energy: -142.637
where: short stacking energy: -57.485
Base-Backbone interact. energy: -0.351
local terms energy: -66.223269
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -11.433
flat angles C4'-P-C4' energy: -17.017
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -12.948
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -236.023018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.023018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.288118 (E_RNA)
where:
Base-Base interactions energy: -163.853
where: short stacking energy: -66.947
Base-Backbone interact. energy: -0.352
local terms energy: -72.083174
where:
bonds (distance) C4'-P energy: -9.998
bonds (distance) P-C4' energy: -14.414
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -19.204
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -214.313935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.313935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.440349 (E_RNA)
where:
Base-Base interactions energy: -142.665
where: short stacking energy: -60.066
Base-Backbone interact. energy: -0.815
local terms energy: -70.960197
where:
bonds (distance) C4'-P energy: -13.040
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -7.854
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -15.091
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -196.073975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.559854 (E_RNA)
where:
Base-Base interactions energy: -129.946
where: short stacking energy: -56.049
Base-Backbone interact. energy: -0.194
local terms energy: -66.420503
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -15.633
flat angles P-C4'-P energy: -11.238
tors. eta vs tors. theta energy: -10.615
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -150.104435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.104435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.889411 (E_RNA)
where:
Base-Base interactions energy: -100.391
where: short stacking energy: -32.147
Base-Backbone interact. energy: -0.309
local terms energy: -56.189243
where:
bonds (distance) C4'-P energy: -10.819
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -10.962
flat angles P-C4'-P energy: -3.317
tors. eta vs tors. theta energy: -13.214
Dist. restrs. and SS energy: 6.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -160.013764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.013764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.477684 (E_RNA)
where:
Base-Base interactions energy: -101.122
where: short stacking energy: -50.428
Base-Backbone interact. energy: 0.155
local terms energy: -65.510345
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -2.165
tors. eta vs tors. theta energy: -14.930
Dist. restrs. and SS energy: 6.464 (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: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -96.653339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.653339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.290917 (E_RNA)
where:
Base-Base interactions energy: -54.627
where: short stacking energy: -30.796
Base-Backbone interact. energy: -0.458
local terms energy: -52.206299
where:
bonds (distance) C4'-P energy: -8.157
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -10.533
tors. eta vs tors. theta energy: -1.124
Dist. restrs. and SS energy: 10.638 (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: 215
Temperature: 0.900000
Total energy: -231.755324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.755324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.887552 (E_RNA)
where:
Base-Base interactions energy: -158.409
where: short stacking energy: -66.790
Base-Backbone interact. energy: -0.637
local terms energy: -72.841793
where:
bonds (distance) C4'-P energy: -11.184
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -17.842
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -210.673435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.673435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.096872 (E_RNA)
where:
Base-Base interactions energy: -135.773
where: short stacking energy: -53.356
Base-Backbone interact. energy: -0.702
local terms energy: -74.621936
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -16.587
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -222.308473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.102883 (E_RNA)
where:
Base-Base interactions energy: -151.890
where: short stacking energy: -59.080
Base-Backbone interact. energy: -0.862
local terms energy: -70.350832
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -12.986
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -205.525312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.525312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.717596 (E_RNA)
where:
Base-Base interactions energy: -134.986
where: short stacking energy: -56.282
Base-Backbone interact. energy: 0.716
local terms energy: -71.447658
where:
bonds (distance) C4'-P energy: -12.121
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -195.493367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.493367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.604333 (E_RNA)
where:
Base-Base interactions energy: -134.100
where: short stacking energy: -54.885
Base-Backbone interact. energy: -0.816
local terms energy: -60.688610
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -10.820
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -8.803
tors. eta vs tors. theta energy: -12.218
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -144.806609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.806609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.406331 (E_RNA)
where:
Base-Base interactions energy: -90.300
where: short stacking energy: -25.205
Base-Backbone interact. energy: -0.348
local terms energy: -61.757676
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -7.667
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -154.303313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.303313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.850123 (E_RNA)
where:
Base-Base interactions energy: -100.697
where: short stacking energy: -36.337
Base-Backbone interact. energy: -0.065
local terms energy: -59.088426
where:
bonds (distance) C4'-P energy: -11.470
bonds (distance) P-C4' energy: -14.273
flat angles C4'-P-C4' energy: -14.512
flat angles P-C4'-P energy: -11.759
tors. eta vs tors. theta energy: -7.074
Dist. restrs. and SS energy: 5.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -133.336551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.002724 (E_RNA)
where:
Base-Base interactions energy: -87.694
where: short stacking energy: -27.476
Base-Backbone interact. energy: -0.317
local terms energy: -49.544635
where:
bonds (distance) C4'-P energy: -8.642
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -1.961
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -218.652921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.796506 (E_RNA)
where:
Base-Base interactions energy: -142.101
where: short stacking energy: -53.662
Base-Backbone interact. energy: -0.714
local terms energy: -76.330635
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -19.762
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -16.080
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -222.032222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.032222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.343293 (E_RNA)
where:
Base-Base interactions energy: -150.165
where: short stacking energy: -62.335
Base-Backbone interact. energy: -0.404
local terms energy: -71.968857
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -15.452
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -8.493
tors. eta vs tors. theta energy: -15.619
Dist. restrs. and SS energy: 0.311 (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: 5
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -227.435840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.435840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.157307 (E_RNA)
where:
Base-Base interactions energy: -149.767
where: short stacking energy: -69.933
Base-Backbone interact. energy: -0.597
local terms energy: -77.793303
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -12.180
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: 4, replica: 8
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -191.502514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.502514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.638087 (E_RNA)
where:
Base-Base interactions energy: -136.861
where: short stacking energy: -51.154
Base-Backbone interact. energy: -0.161
local terms energy: -55.692168
where:
bonds (distance) C4'-P energy: -14.526
bonds (distance) P-C4' energy: -9.067
flat angles C4'-P-C4' energy: -7.029
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -12.671
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -194.267200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.267200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.412325 (E_RNA)
where:
Base-Base interactions energy: -128.929
where: short stacking energy: -47.675
Base-Backbone interact. energy: -0.293
local terms energy: -65.190590
where:
bonds (distance) C4'-P energy: -10.840
bonds (distance) P-C4' energy: -14.798
flat angles C4'-P-C4' energy: -15.869
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -14.272
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -143.903208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.067799 (E_RNA)
where:
Base-Base interactions energy: -93.786
where: short stacking energy: -37.958
Base-Backbone interact. energy: 1.780
local terms energy: -60.061291
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -15.757
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -4.825
Dist. restrs. and SS energy: 8.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -119.309288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.309288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.765402 (E_RNA)
where:
Base-Base interactions energy: -78.479
where: short stacking energy: -25.909
Base-Backbone interact. energy: -0.395
local terms energy: -44.890594
where:
bonds (distance) C4'-P energy: -10.765
bonds (distance) P-C4' energy: -14.588
flat angles C4'-P-C4' energy: -9.849
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -1.394
Dist. restrs. and SS energy: 4.456 (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: 216
Temperature: 1.350000
Total energy: -122.127218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.127218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.170217 (E_RNA)
where:
Base-Base interactions energy: -76.251
where: short stacking energy: -26.105
Base-Backbone interact. energy: -0.642
local terms energy: -47.587965
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -11.049
flat angles C4'-P-C4' energy: -8.086
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -2.047
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -217.585553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.585553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.004179 (E_RNA)
where:
Base-Base interactions energy: -144.119
where: short stacking energy: -63.287
Base-Backbone interact. energy: 0.873
local terms energy: -74.757615
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -15.497
flat angles C4'-P-C4' energy: -17.139
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -12.765
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -233.472226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.472226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.780723 (E_RNA)
where:
Base-Base interactions energy: -154.876
where: short stacking energy: -71.934
Base-Backbone interact. energy: -0.135
local terms energy: -78.769490
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -12.489
flat angles C4'-P-C4' energy: -20.808
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -217.269582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.269582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.647027 (E_RNA)
where:
Base-Base interactions energy: -147.130
where: short stacking energy: -60.519
Base-Backbone interact. energy: -1.345
local terms energy: -70.852077
where:
bonds (distance) C4'-P energy: -13.000
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -17.613
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -203.254666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.254666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.274211 (E_RNA)
where:
Base-Base interactions energy: -140.825
where: short stacking energy: -54.350
Base-Backbone interact. energy: -0.439
local terms energy: -62.010776
where:
bonds (distance) C4'-P energy: -10.968
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -19.074
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -7.933
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: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -198.886887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.009079 (E_RNA)
where:
Base-Base interactions energy: -134.763
where: short stacking energy: -57.722
Base-Backbone interact. energy: -0.166
local terms energy: -64.080081
where:
bonds (distance) C4'-P energy: -14.286
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -138.184145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.184145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.907289 (E_RNA)
where:
Base-Base interactions energy: -83.448
where: short stacking energy: -28.534
Base-Backbone interact. energy: -0.187
local terms energy: -60.272353
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -8.198
Dist. restrs. and SS energy: 5.723 (S_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: 217
Temperature: 1.285714
Total energy: -137.858429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.858429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.192452 (E_RNA)
where:
Base-Base interactions energy: -87.727
where: short stacking energy: -34.891
Base-Backbone interact. energy: -0.058
local terms energy: -60.627459
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -11.349
flat angles C4'-P-C4' energy: -19.061
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -7.188
Dist. restrs. and SS energy: 10.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -109.659420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.659420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.842302 (E_RNA)
where:
Base-Base interactions energy: -65.040
where: short stacking energy: -21.327
Base-Backbone interact. energy: -0.697
local terms energy: -50.105208
where:
bonds (distance) C4'-P energy: -11.296
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: 0.985
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -220.015108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.015108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.239551 (E_RNA)
where:
Base-Base interactions energy: -139.959
where: short stacking energy: -54.454
Base-Backbone interact. energy: -0.603
local terms energy: -79.677253
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -13.909
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -222.934511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.934511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.060118 (E_RNA)
where:
Base-Base interactions energy: -153.706
where: short stacking energy: -65.356
Base-Backbone interact. energy: -0.367
local terms energy: -69.423505
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -14.468
flat angles C4'-P-C4' energy: -12.475
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -17.310
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -209.745128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.967050 (E_RNA)
where:
Base-Base interactions energy: -147.236
where: short stacking energy: -55.908
Base-Backbone interact. energy: -0.920
local terms energy: -61.811403
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -11.102
flat angles P-C4'-P energy: -6.353
tors. eta vs tors. theta energy: -11.145
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -196.333180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.333180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.516787 (E_RNA)
where:
Base-Base interactions energy: -136.890
where: short stacking energy: -51.475
Base-Backbone interact. energy: -0.523
local terms energy: -59.103971
where:
bonds (distance) C4'-P energy: -14.528
bonds (distance) P-C4' energy: -13.505
flat angles C4'-P-C4' energy: -10.424
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: -10.313
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -190.894238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.894238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.324543 (E_RNA)
where:
Base-Base interactions energy: -124.635
where: short stacking energy: -50.309
Base-Backbone interact. energy: -0.480
local terms energy: -66.209889
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -16.536
flat angles C4'-P-C4' energy: -12.238
flat angles P-C4'-P energy: -11.075
tors. eta vs tors. theta energy: -11.019
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -139.414586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.456687 (E_RNA)
where:
Base-Base interactions energy: -93.815
where: short stacking energy: -43.140
Base-Backbone interact. energy: -0.168
local terms energy: -52.473770
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -7.412
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -9.309
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -140.181817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.181817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.674493 (E_RNA)
where:
Base-Base interactions energy: -95.574
where: short stacking energy: -32.984
Base-Backbone interact. energy: 0.298
local terms energy: -52.096027
where:
bonds (distance) C4'-P energy: -10.952
bonds (distance) P-C4' energy: -12.171
flat angles C4'-P-C4' energy: -13.219
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -5.277
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -94.914853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.914853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.592113 (E_RNA)
where:
Base-Base interactions energy: -62.033
where: short stacking energy: -17.087
Base-Backbone interact. energy: -0.469
local terms energy: -39.090502
where:
bonds (distance) C4'-P energy: -9.553
bonds (distance) P-C4' energy: -6.788
flat angles C4'-P-C4' energy: -14.293
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -2.045
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -223.112607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.112607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.364819 (E_RNA)
where:
Base-Base interactions energy: -141.829
where: short stacking energy: -52.007
Base-Backbone interact. energy: 0.030
local terms energy: -81.566464
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -20.025
flat angles C4'-P-C4' energy: -14.540
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -15.568
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -219.769691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.367327 (E_RNA)
where:
Base-Base interactions energy: -147.534
where: short stacking energy: -60.452
Base-Backbone interact. energy: 0.044
local terms energy: -72.877480
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -17.348
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -15.264
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -221.958083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.958083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.226406 (E_RNA)
where:
Base-Base interactions energy: -146.110
where: short stacking energy: -62.272
Base-Backbone interact. energy: -0.436
local terms energy: -75.680543
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -14.571
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -15.482
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -207.007133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.125067 (E_RNA)
where:
Base-Base interactions energy: -137.634
where: short stacking energy: -59.231
Base-Backbone interact. energy: -0.328
local terms energy: -69.163382
where:
bonds (distance) C4'-P energy: -12.804
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -15.460
flat angles P-C4'-P energy: -9.743
tors. eta vs tors. theta energy: -14.424
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -201.120805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.120805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.400043 (E_RNA)
where:
Base-Base interactions energy: -128.444
where: short stacking energy: -48.379
Base-Backbone interact. energy: 3.627
local terms energy: -76.582743
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -12.083
tors. eta vs tors. theta energy: -15.128
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: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -171.469078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.916072 (E_RNA)
where:
Base-Base interactions energy: -110.338
where: short stacking energy: -42.619
Base-Backbone interact. energy: -0.036
local terms energy: -66.488574
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -13.934
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -10.191
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -141.288062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.288062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.215778 (E_RNA)
where:
Base-Base interactions energy: -89.833
where: short stacking energy: -44.026
Base-Backbone interact. energy: 2.548
local terms energy: -57.931303
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -18.025
flat angles C4'-P-C4' energy: -16.750
flat angles P-C4'-P energy: -1.664
tors. eta vs tors. theta energy: -7.770
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -100.861018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.861018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.283145 (E_RNA)
where:
Base-Base interactions energy: -61.418
where: short stacking energy: -15.643
Base-Backbone interact. energy: -0.553
local terms energy: -48.311854
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -12.210
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -6.609
tors. eta vs tors. theta energy: 0.670
Dist. restrs. and SS energy: 9.422 (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: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -240.348601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.502334 (E_RNA)
where:
Base-Base interactions energy: -162.380
where: short stacking energy: -70.996
Base-Backbone interact. energy: -0.279
local terms energy: -77.843473
where:
bonds (distance) C4'-P energy: -11.356
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -17.509
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -20.071
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -217.889915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.889915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.470121 (E_RNA)
where:
Base-Base interactions energy: -142.448
where: short stacking energy: -56.197
Base-Backbone interact. energy: -1.236
local terms energy: -74.785762
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -16.451
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -11.745
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -208.514858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.963451 (E_RNA)
where:
Base-Base interactions energy: -138.041
where: short stacking energy: -57.064
Base-Backbone interact. energy: -0.255
local terms energy: -70.668016
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -7.110
tors. eta vs tors. theta energy: -14.738
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -203.514063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.695882 (E_RNA)
where:
Base-Base interactions energy: -138.905
where: short stacking energy: -57.200
Base-Backbone interact. energy: -0.296
local terms energy: -64.494863
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -12.812
flat angles C4'-P-C4' energy: -13.730
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -15.155
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -184.101494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.515867 (E_RNA)
where:
Base-Base interactions energy: -123.395
where: short stacking energy: -42.403
Base-Backbone interact. energy: -0.139
local terms energy: -60.981721
where:
bonds (distance) C4'-P energy: -11.380
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -14.839
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -12.706
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: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -168.577392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.577392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.413214 (E_RNA)
where:
Base-Base interactions energy: -106.943
where: short stacking energy: -41.494
Base-Backbone interact. energy: -0.094
local terms energy: -63.768579
where:
bonds (distance) C4'-P energy: -14.899
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -14.599
flat angles P-C4'-P energy: -5.752
tors. eta vs tors. theta energy: -15.569
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -135.987898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.987898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.315773 (E_RNA)
where:
Base-Base interactions energy: -100.928
where: short stacking energy: -37.637
Base-Backbone interact. energy: 0.883
local terms energy: -42.269816
where:
bonds (distance) C4'-P energy: -9.015
bonds (distance) P-C4' energy: -12.602
flat angles C4'-P-C4' energy: -13.564
flat angles P-C4'-P energy: -1.965
tors. eta vs tors. theta energy: -5.124
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -131.377067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.377067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.823388 (E_RNA)
where:
Base-Base interactions energy: -86.685
where: short stacking energy: -43.067
Base-Backbone interact. energy: -0.494
local terms energy: -50.397645
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -0.276
tors. eta vs tors. theta energy: -6.836
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -240.428431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.428431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.616049 (E_RNA)
where:
Base-Base interactions energy: -157.411
where: short stacking energy: -63.808
Base-Backbone interact. energy: -0.306
local terms energy: -82.899715
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -15.535
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -217.418899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.544611 (E_RNA)
where:
Base-Base interactions energy: -141.036
where: short stacking energy: -61.236
Base-Backbone interact. energy: -0.468
local terms energy: -76.040403
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -9.100
tors. eta vs tors. theta energy: -13.922
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -208.236683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.236683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.385410 (E_RNA)
where:
Base-Base interactions energy: -136.910
where: short stacking energy: -48.374
Base-Backbone interact. energy: -1.256
local terms energy: -70.736412
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -14.918
flat angles C4'-P-C4' energy: -13.857
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -16.001
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -196.301255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.301255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.454248 (E_RNA)
where:
Base-Base interactions energy: -127.519
where: short stacking energy: -55.500
Base-Backbone interact. energy: 0.252
local terms energy: -70.186949
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -6.583
tors. eta vs tors. theta energy: -14.155
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: 5, replica: 3
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -187.580358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.580358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.055187 (E_RNA)
where:
Base-Base interactions energy: -126.312
where: short stacking energy: -53.668
Base-Backbone interact. energy: -0.355
local terms energy: -64.387734
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -9.978
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -142.971425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.971425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.085522 (E_RNA)
where:
Base-Base interactions energy: -84.018
where: short stacking energy: -31.060
Base-Backbone interact. energy: -0.117
local terms energy: -60.950979
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -6.792
tors. eta vs tors. theta energy: -6.713
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -165.192325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.192325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.071294 (E_RNA)
where:
Base-Base interactions energy: -104.668
where: short stacking energy: -44.683
Base-Backbone interact. energy: -0.426
local terms energy: -66.858914
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -12.798
flat angles C4'-P-C4' energy: -12.064
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -14.060
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -138.584372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.584372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.238019 (E_RNA)
where:
Base-Base interactions energy: -84.039
where: short stacking energy: -29.922
Base-Backbone interact. energy: 0.787
local terms energy: -62.170824
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -11.688
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -11.785
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -240.315488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.315488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.549167 (E_RNA)
where:
Base-Base interactions energy: -156.955
where: short stacking energy: -68.352
Base-Backbone interact. energy: -0.819
local terms energy: -82.775619
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -12.705
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -214.267461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.267461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.468061 (E_RNA)
where:
Base-Base interactions energy: -135.115
where: short stacking energy: -56.214
Base-Backbone interact. energy: 0.721
local terms energy: -80.074286
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -13.748
tors. eta vs tors. theta energy: -11.548
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -195.645327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.645327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.664864 (E_RNA)
where:
Base-Base interactions energy: -127.834
where: short stacking energy: -50.591
Base-Backbone interact. energy: 1.850
local terms energy: -70.844832
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -15.391
flat angles C4'-P-C4' energy: -13.984
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -14.774
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -214.042618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.042618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.223688 (E_RNA)
where:
Base-Base interactions energy: -150.683
where: short stacking energy: -64.527
Base-Backbone interact. energy: -0.903
local terms energy: -62.638014
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -11.157
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -15.882
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: 5, replica: 3
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -193.111542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.111542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.697916 (E_RNA)
where:
Base-Base interactions energy: -128.905
where: short stacking energy: -48.732
Base-Backbone interact. energy: 0.432
local terms energy: -65.224396
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -13.119
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -9.397
tors. eta vs tors. theta energy: -14.861
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: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -159.729391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.125043 (E_RNA)
where:
Base-Base interactions energy: -100.854
where: short stacking energy: -37.539
Base-Backbone interact. energy: -0.413
local terms energy: -62.305867
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -13.631
flat angles C4'-P-C4' energy: -18.990
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -5.512
Dist. restrs. and SS energy: 3.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -173.160089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.214639 (E_RNA)
where:
Base-Base interactions energy: -123.611
where: short stacking energy: -44.583
Base-Backbone interact. energy: -0.295
local terms energy: -54.563512
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: -10.608
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -152.071785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.071785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.570472 (E_RNA)
where:
Base-Base interactions energy: -101.216
where: short stacking energy: -37.845
Base-Backbone interact. energy: -0.370
local terms energy: -58.562827
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -17.196
flat angles C4'-P-C4' energy: -9.459
flat angles P-C4'-P energy: -2.218
tors. eta vs tors. theta energy: -10.703
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -224.972359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.972359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.031234 (E_RNA)
where:
Base-Base interactions energy: -146.348
where: short stacking energy: -61.045
Base-Backbone interact. energy: -0.311
local terms energy: -78.372206
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -17.337
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -213.179064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.179064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.272033 (E_RNA)
where:
Base-Base interactions energy: -141.623
where: short stacking energy: -63.926
Base-Backbone interact. energy: -0.342
local terms energy: -71.306912
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -12.826
flat angles C4'-P-C4' energy: -16.411
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -14.466
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -195.700260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.700260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.087015 (E_RNA)
where:
Base-Base interactions energy: -121.882
where: short stacking energy: -50.528
Base-Backbone interact. energy: -0.373
local terms energy: -75.210714
where:
bonds (distance) C4'-P energy: -13.391
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -16.410
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -18.453
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -208.871870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.871870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.252298 (E_RNA)
where:
Base-Base interactions energy: -137.052
where: short stacking energy: -56.639
Base-Backbone interact. energy: 0.241
local terms energy: -72.575007
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -14.398
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -12.814
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -187.388597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.388597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.907375 (E_RNA)
where:
Base-Base interactions energy: -123.083
where: short stacking energy: -41.560
Base-Backbone interact. energy: -0.823
local terms energy: -64.001877
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -15.169
flat angles C4'-P-C4' energy: -12.895
flat angles P-C4'-P energy: -7.562
tors. eta vs tors. theta energy: -14.248
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -173.728050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.728050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.602139 (E_RNA)
where:
Base-Base interactions energy: -112.896
where: short stacking energy: -54.923
Base-Backbone interact. energy: -0.156
local terms energy: -69.294883
where:
bonds (distance) C4'-P energy: -13.246
bonds (distance) P-C4' energy: -12.919
flat angles C4'-P-C4' energy: -15.198
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -15.395
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -153.313000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.313000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.694010 (E_RNA)
where:
Base-Base interactions energy: -105.202
where: short stacking energy: -38.197
Base-Backbone interact. energy: -0.298
local terms energy: -53.325841
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -15.831
flat angles C4'-P-C4' energy: -14.969
flat angles P-C4'-P energy: -5.947
tors. eta vs tors. theta energy: -0.725
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -135.914568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.163255 (E_RNA)
where:
Base-Base interactions energy: -89.584
where: short stacking energy: -30.205
Base-Backbone interact. energy: -0.401
local terms energy: -51.177763
where:
bonds (distance) C4'-P energy: -8.677
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -8.927
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -5.696
Dist. restrs. and SS energy: 5.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -225.391925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.391925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.505437 (E_RNA)
where:
Base-Base interactions energy: -144.562
where: short stacking energy: -57.680
Base-Backbone interact. energy: -0.452
local terms energy: -80.490755
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -17.866
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -222.734588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.734588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.638150 (E_RNA)
where:
Base-Base interactions energy: -144.996
where: short stacking energy: -56.670
Base-Backbone interact. energy: -0.242
local terms energy: -78.400293
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -16.776
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: 4
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -207.471242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.471242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.772847 (E_RNA)
where:
Base-Base interactions energy: -137.295
where: short stacking energy: -56.053
Base-Backbone interact. energy: -0.581
local terms energy: -69.896591
where:
bonds (distance) C4'-P energy: -9.487
bonds (distance) P-C4' energy: -21.554
flat angles C4'-P-C4' energy: -14.706
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -13.086
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -183.207223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.074969 (E_RNA)
where:
Base-Base interactions energy: -115.787
where: short stacking energy: -47.968
Base-Backbone interact. energy: -0.189
local terms energy: -70.860007
where:
bonds (distance) C4'-P energy: -14.151
bonds (distance) P-C4' energy: -17.114
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -3.783
tors. eta vs tors. theta energy: -16.426
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -200.212075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.212075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.322940 (E_RNA)
where:
Base-Base interactions energy: -129.341
where: short stacking energy: -48.011
Base-Backbone interact. energy: -0.565
local terms energy: -70.417792
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -12.557
flat angles P-C4'-P energy: -10.663
tors. eta vs tors. theta energy: -16.383
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -176.637306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.072577 (E_RNA)
where:
Base-Base interactions energy: -119.644
where: short stacking energy: -47.588
Base-Backbone interact. energy: -0.219
local terms energy: -64.209087
where:
bonds (distance) C4'-P energy: -12.097
bonds (distance) P-C4' energy: -15.887
flat angles C4'-P-C4' energy: -14.275
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -13.562
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: 2
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -137.821666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.821666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.917219 (E_RNA)
where:
Base-Base interactions energy: -83.293
where: short stacking energy: -45.460
Base-Backbone interact. energy: -0.160
local terms energy: -63.968249
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -5.795
tors. eta vs tors. theta energy: -10.930
Dist. restrs. and SS energy: 9.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -135.025178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.025178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.785699 (E_RNA)
where:
Base-Base interactions energy: -95.295
where: short stacking energy: -33.473
Base-Backbone interact. energy: 0.890
local terms energy: -45.072290
where:
bonds (distance) C4'-P energy: -11.764
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -6.671
flat angles P-C4'-P energy: -8.119
tors. eta vs tors. theta energy: -3.891
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -219.743076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.743076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.536637 (E_RNA)
where:
Base-Base interactions energy: -141.196
where: short stacking energy: -62.142
Base-Backbone interact. energy: -0.426
local terms energy: -78.914698
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -13.716
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -227.506871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.506871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.345803 (E_RNA)
where:
Base-Base interactions energy: -153.751
where: short stacking energy: -69.891
Base-Backbone interact. energy: -0.392
local terms energy: -74.286083
where:
bonds (distance) C4'-P energy: -12.257
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -18.089
Dist. restrs. and SS energy: 0.839 (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: 225
Temperature: 1.028571
Total energy: -203.125343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.344091 (E_RNA)
where:
Base-Base interactions energy: -134.408
where: short stacking energy: -51.885
Base-Backbone interact. energy: -0.634
local terms energy: -68.833755
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -14.146
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -8.459
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -188.245751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.245751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.814128 (E_RNA)
where:
Base-Base interactions energy: -121.781
where: short stacking energy: -40.900
Base-Backbone interact. energy: -0.717
local terms energy: -66.316310
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -13.905
flat angles C4'-P-C4' energy: -12.296
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -10.193
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -179.818279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.818279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.365239 (E_RNA)
where:
Base-Base interactions energy: -112.444
where: short stacking energy: -48.751
Base-Backbone interact. energy: -0.552
local terms energy: -67.829151
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -11.273
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -178.344077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.344077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.932394 (E_RNA)
where:
Base-Base interactions energy: -108.477
where: short stacking energy: -40.489
Base-Backbone interact. energy: -0.358
local terms energy: -75.097593
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -16.381
flat angles C4'-P-C4' energy: -17.727
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -13.334
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -138.516615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.516615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.923399 (E_RNA)
where:
Base-Base interactions energy: -90.138
where: short stacking energy: -41.824
Base-Backbone interact. energy: -0.128
local terms energy: -58.657195
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -12.717
flat angles P-C4'-P energy: -7.247
tors. eta vs tors. theta energy: -7.984
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: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -139.356397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.356397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.337775 (E_RNA)
where:
Base-Base interactions energy: -91.269
where: short stacking energy: -39.326
Base-Backbone interact. energy: 0.768
local terms energy: -52.836433
where:
bonds (distance) C4'-P energy: -9.593
bonds (distance) P-C4' energy: -13.207
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -8.038
tors. eta vs tors. theta energy: -6.955
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: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -247.460336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.537953 (E_RNA)
where:
Base-Base interactions energy: -164.692
where: short stacking energy: -72.055
Base-Backbone interact. energy: -0.367
local terms energy: -82.682086
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -21.908
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -201.609906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.810015 (E_RNA)
where:
Base-Base interactions energy: -126.288
where: short stacking energy: -55.977
Base-Backbone interact. energy: -0.444
local terms energy: -76.077705
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -13.592
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -13.276
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: 3, replica: 3
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -197.876908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.047295 (E_RNA)
where:
Base-Base interactions energy: -134.262
where: short stacking energy: -52.510
Base-Backbone interact. energy: -0.367
local terms energy: -63.418535
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -13.723
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -12.114
tors. eta vs tors. theta energy: -14.512
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -202.615009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.615009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.211192 (E_RNA)
where:
Base-Base interactions energy: -139.414
where: short stacking energy: -48.404
Base-Backbone interact. energy: 0.759
local terms energy: -64.555916
where:
bonds (distance) C4'-P energy: -12.344
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -14.097
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -9.926
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -178.305993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.305993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.356166 (E_RNA)
where:
Base-Base interactions energy: -115.944
where: short stacking energy: -37.589
Base-Backbone interact. energy: -0.284
local terms energy: -68.249708
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -11.452
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -178.405539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.405539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.056222 (E_RNA)
where:
Base-Base interactions energy: -110.188
where: short stacking energy: -41.821
Base-Backbone interact. energy: -0.375
local terms energy: -71.282209
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -162.176686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.176686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.997643 (E_RNA)
where:
Base-Base interactions energy: -108.080
where: short stacking energy: -46.128
Base-Backbone interact. energy: -0.409
local terms energy: -55.508402
where:
bonds (distance) C4'-P energy: -7.440
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -9.005
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -9.890
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -121.373445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.373445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.866314 (E_RNA)
where:
Base-Base interactions energy: -80.091
where: short stacking energy: -27.617
Base-Backbone interact. energy: -0.370
local terms energy: -52.871877
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -14.743
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -9.560
tors. eta vs tors. theta energy: -2.075
Dist. restrs. and SS energy: 10.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -234.583057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.703604 (E_RNA)
where:
Base-Base interactions energy: -149.467
where: short stacking energy: -63.786
Base-Backbone interact. energy: -0.668
local terms energy: -84.568787
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -19.348
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -199.798962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.798962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.041865 (E_RNA)
where:
Base-Base interactions energy: -132.413
where: short stacking energy: -49.144
Base-Backbone interact. energy: 0.567
local terms energy: -69.195517
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -15.593
flat angles C4'-P-C4' energy: -19.158
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -11.471
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -207.339620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.339620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.769907 (E_RNA)
where:
Base-Base interactions energy: -139.288
where: short stacking energy: -60.426
Base-Backbone interact. energy: -0.027
local terms energy: -68.454429
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -12.097
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -7.431
tors. eta vs tors. theta energy: -15.414
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -172.258101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.202261 (E_RNA)
where:
Base-Base interactions energy: -113.445
where: short stacking energy: -38.519
Base-Backbone interact. energy: -0.580
local terms energy: -61.177513
where:
bonds (distance) C4'-P energy: -17.694
bonds (distance) P-C4' energy: -13.584
flat angles C4'-P-C4' energy: -13.116
flat angles P-C4'-P energy: -5.982
tors. eta vs tors. theta energy: -10.801
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -185.140510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.749577 (E_RNA)
where:
Base-Base interactions energy: -120.615
where: short stacking energy: -40.970
Base-Backbone interact. energy: -1.138
local terms energy: -64.996655
where:
bonds (distance) C4'-P energy: -12.891
bonds (distance) P-C4' energy: -15.094
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -162.461024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.461024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.630843 (E_RNA)
where:
Base-Base interactions energy: -104.058
where: short stacking energy: -29.600
Base-Backbone interact. energy: -0.401
local terms energy: -60.595746
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -12.799
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -175.960327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.960327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.941430 (E_RNA)
where:
Base-Base interactions energy: -116.780
where: short stacking energy: -50.397
Base-Backbone interact. energy: 1.117
local terms energy: -61.278372
where:
bonds (distance) C4'-P energy: -12.508
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -13.107
flat angles P-C4'-P energy: -8.455
tors. eta vs tors. theta energy: -12.499
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -120.450172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.331004 (E_RNA)
where:
Base-Base interactions energy: -72.250
where: short stacking energy: -30.163
Base-Backbone interact. energy: -0.337
local terms energy: -57.992336
where:
bonds (distance) C4'-P energy: -7.938
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -16.523
flat angles P-C4'-P energy: -6.830
tors. eta vs tors. theta energy: -10.112
Dist. restrs. and SS energy: 7.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -233.512156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.179465 (E_RNA)
where:
Base-Base interactions energy: -151.974
where: short stacking energy: -66.134
Base-Backbone interact. energy: -0.250
local terms energy: -81.955193
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -19.303
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -213.116115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.116115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.317611 (E_RNA)
where:
Base-Base interactions energy: -141.981
where: short stacking energy: -57.957
Base-Backbone interact. energy: -0.890
local terms energy: -70.446710
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -13.172
flat angles P-C4'-P energy: -9.132
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -212.671437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.671437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.384284 (E_RNA)
where:
Base-Base interactions energy: -142.126
where: short stacking energy: -65.771
Base-Backbone interact. energy: -0.433
local terms energy: -70.825613
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -13.173
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -9.605
tors. eta vs tors. theta energy: -11.802
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: 4, replica: 1
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -186.348032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.348032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.299637 (E_RNA)
where:
Base-Base interactions energy: -119.769
where: short stacking energy: -44.715
Base-Backbone interact. energy: -0.250
local terms energy: -69.280480
where:
bonds (distance) C4'-P energy: -13.520
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -15.304
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -10.846
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -191.283290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.283290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.615447 (E_RNA)
where:
Base-Base interactions energy: -132.215
where: short stacking energy: -47.867
Base-Backbone interact. energy: -0.896
local terms energy: -62.953608
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -10.393
flat angles C4'-P-C4' energy: -15.718
flat angles P-C4'-P energy: -4.540
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.450 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -157.226344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.512667 (E_RNA)
where:
Base-Base interactions energy: -110.659
where: short stacking energy: -28.753
Base-Backbone interact. energy: -0.375
local terms energy: -49.478235
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -13.378
flat angles C4'-P-C4' energy: -12.267
flat angles P-C4'-P energy: -0.989
tors. eta vs tors. theta energy: -6.630
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -175.204148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.989293 (E_RNA)
where:
Base-Base interactions energy: -109.857
where: short stacking energy: -42.579
Base-Backbone interact. energy: -0.370
local terms energy: -65.762424
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -6.356
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -13.695
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: 8, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -93.264809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.666407 (E_RNA)
where:
Base-Base interactions energy: -54.508
where: short stacking energy: -25.714
Base-Backbone interact. energy: 0.089
local terms energy: -51.247935
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -9.326
flat angles P-C4'-P energy: -4.755
tors. eta vs tors. theta energy: -0.547
Dist. restrs. and SS energy: 12.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -238.919889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.919889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.954861 (E_RNA)
where:
Base-Base interactions energy: -153.738
where: short stacking energy: -64.921
Base-Backbone interact. energy: -0.147
local terms energy: -85.070609
where:
bonds (distance) C4'-P energy: -19.059
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -17.125
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -17.433
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -219.932136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.932136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.309970 (E_RNA)
where:
Base-Base interactions energy: -138.700
where: short stacking energy: -53.744
Base-Backbone interact. energy: -0.137
local terms energy: -81.472556
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -13.688
tors. eta vs tors. theta energy: -17.875
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -203.734168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.873885 (E_RNA)
where:
Base-Base interactions energy: -133.916
where: short stacking energy: -50.145
Base-Backbone interact. energy: -0.698
local terms energy: -69.260439
where:
bonds (distance) C4'-P energy: -15.201
bonds (distance) P-C4' energy: -15.406
flat angles C4'-P-C4' energy: -13.546
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: -15.999
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -199.352890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.352890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.450462 (E_RNA)
where:
Base-Base interactions energy: -134.335
where: short stacking energy: -44.537
Base-Backbone interact. energy: -0.696
local terms energy: -64.691434
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -11.398
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -14.011
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -162.719227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.831744 (E_RNA)
where:
Base-Base interactions energy: -103.483
where: short stacking energy: -44.695
Base-Backbone interact. energy: -0.231
local terms energy: -62.397494
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -8.967
flat angles P-C4'-P energy: -5.856
tors. eta vs tors. theta energy: -14.389
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -172.512851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.512851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.406718 (E_RNA)
where:
Base-Base interactions energy: -111.655
where: short stacking energy: -46.815
Base-Backbone interact. energy: -0.978
local terms energy: -62.773141
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -15.606
flat angles P-C4'-P energy: -5.767
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -144.074899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.074899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.526992 (E_RNA)
where:
Base-Base interactions energy: -94.233
where: short stacking energy: -41.087
Base-Backbone interact. energy: -0.514
local terms energy: -58.465509
where:
bonds (distance) C4'-P energy: -7.437
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -6.814
Dist. restrs. and SS energy: 6.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -116.070382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.768928 (E_RNA)
where:
Base-Base interactions energy: -71.212
where: short stacking energy: -27.931
Base-Backbone interact. energy: 0.777
local terms energy: -49.333444
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -11.780
flat angles C4'-P-C4' energy: -6.070
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: 3.699 (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: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -238.905850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.049469 (E_RNA)
where:
Base-Base interactions energy: -147.630
where: short stacking energy: -63.144
Base-Backbone interact. energy: -0.280
local terms energy: -91.138701
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -17.475
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -220.061330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.061330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.246522 (E_RNA)
where:
Base-Base interactions energy: -142.140
where: short stacking energy: -63.055
Base-Backbone interact. energy: -0.273
local terms energy: -77.833782
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -16.065
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: 3, replica: 3
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -200.754919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.076591 (E_RNA)
where:
Base-Base interactions energy: -128.460
where: short stacking energy: -43.083
Base-Backbone interact. energy: -0.678
local terms energy: -71.938411
where:
bonds (distance) C4'-P energy: -17.635
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -12.174
flat angles P-C4'-P energy: -9.174
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -196.895745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.895745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.496501 (E_RNA)
where:
Base-Base interactions energy: -134.205
where: short stacking energy: -53.421
Base-Backbone interact. energy: -0.515
local terms energy: -63.773172
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -11.357
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -12.232
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -168.750239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.750239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.481324 (E_RNA)
where:
Base-Base interactions energy: -111.080
where: short stacking energy: -44.534
Base-Backbone interact. energy: -0.360
local terms energy: -60.041163
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -11.223
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -8.932
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: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -163.633761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.633761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.602191 (E_RNA)
where:
Base-Base interactions energy: -102.899
where: short stacking energy: -37.721
Base-Backbone interact. energy: -0.495
local terms energy: -65.977090
where:
bonds (distance) C4'-P energy: -12.966
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -15.386
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -11.980
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -146.914925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.914925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.507149 (E_RNA)
where:
Base-Base interactions energy: -103.030
where: short stacking energy: -38.097
Base-Backbone interact. energy: -0.288
local terms energy: -50.188948
where:
bonds (distance) C4'-P energy: -16.700
bonds (distance) P-C4' energy: -11.991
flat angles C4'-P-C4' energy: -9.509
flat angles P-C4'-P energy: -5.148
tors. eta vs tors. theta energy: -6.841
Dist. restrs. and SS energy: 6.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -150.453337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.496401 (E_RNA)
where:
Base-Base interactions energy: -102.670
where: short stacking energy: -34.260
Base-Backbone interact. energy: -0.553
local terms energy: -51.480652
where:
bonds (distance) C4'-P energy: -9.987
bonds (distance) P-C4' energy: -14.136
flat angles C4'-P-C4' energy: -13.454
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -4.439
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -242.424759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.424759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.636638 (E_RNA)
where:
Base-Base interactions energy: -159.424
where: short stacking energy: -69.000
Base-Backbone interact. energy: -0.488
local terms energy: -82.724766
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -19.036
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -203.168558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.685663 (E_RNA)
where:
Base-Base interactions energy: -140.291
where: short stacking energy: -61.615
Base-Backbone interact. energy: -0.604
local terms energy: -62.791132
where:
bonds (distance) C4'-P energy: -10.216
bonds (distance) P-C4' energy: -12.711
flat angles C4'-P-C4' energy: -13.144
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -18.137
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -209.849751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.849751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.338460 (E_RNA)
where:
Base-Base interactions energy: -135.966
where: short stacking energy: -54.420
Base-Backbone interact. energy: -0.226
local terms energy: -74.145850
where:
bonds (distance) C4'-P energy: -13.856
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -17.615
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -198.224625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.224625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.232894 (E_RNA)
where:
Base-Base interactions energy: -127.758
where: short stacking energy: -43.591
Base-Backbone interact. energy: -0.110
local terms energy: -70.552449
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -14.841
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: -9.967
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -179.097145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.523991 (E_RNA)
where:
Base-Base interactions energy: -117.107
where: short stacking energy: -42.477
Base-Backbone interact. energy: -0.289
local terms energy: -62.127352
where:
bonds (distance) C4'-P energy: -11.391
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -15.805
flat angles P-C4'-P energy: -5.797
tors. eta vs tors. theta energy: -11.452
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -178.186677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.781908 (E_RNA)
where:
Base-Base interactions energy: -113.556
where: short stacking energy: -44.833
Base-Backbone interact. energy: -0.088
local terms energy: -67.840506
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -13.690
flat angles C4'-P-C4' energy: -16.673
flat angles P-C4'-P energy: -3.985
tors. eta vs tors. theta energy: -14.831
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -146.133368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.133368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.440729 (E_RNA)
where:
Base-Base interactions energy: -98.988
where: short stacking energy: -31.436
Base-Backbone interact. energy: -0.518
local terms energy: -49.933947
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -10.714
flat angles P-C4'-P energy: -3.682
tors. eta vs tors. theta energy: -3.928
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -134.159739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.159739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.145321 (E_RNA)
where:
Base-Base interactions energy: -84.743
where: short stacking energy: -29.009
Base-Backbone interact. energy: -0.918
local terms energy: -54.484773
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -18.314
flat angles P-C4'-P energy: -1.503
tors. eta vs tors. theta energy: -2.738
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -242.152968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.152968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.512255 (E_RNA)
where:
Base-Base interactions energy: -153.319
where: short stacking energy: -71.830
Base-Backbone interact. energy: -0.417
local terms energy: -88.776426
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -19.053
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -207.279154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.478995 (E_RNA)
where:
Base-Base interactions energy: -137.462
where: short stacking energy: -58.000
Base-Backbone interact. energy: -0.521
local terms energy: -69.496368
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -13.583
flat angles C4'-P-C4' energy: -10.285
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -14.548
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -200.492951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.492951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.855788 (E_RNA)
where:
Base-Base interactions energy: -134.485
where: short stacking energy: -44.161
Base-Backbone interact. energy: -0.875
local terms energy: -65.496103
where:
bonds (distance) C4'-P energy: -11.272
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -11.118
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -206.290507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.290507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.265098 (E_RNA)
where:
Base-Base interactions energy: -138.879
where: short stacking energy: -57.430
Base-Backbone interact. energy: 2.248
local terms energy: -70.634357
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -6.535
tors. eta vs tors. theta energy: -17.401
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: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -180.238991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.238991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.571399 (E_RNA)
where:
Base-Base interactions energy: -119.958
where: short stacking energy: -46.569
Base-Backbone interact. energy: -0.211
local terms energy: -64.218173
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -7.348
tors. eta vs tors. theta energy: -11.721
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -176.590583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.590583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.590523 (E_RNA)
where:
Base-Base interactions energy: -115.923
where: short stacking energy: -45.047
Base-Backbone interact. energy: 0.435
local terms energy: -63.102619
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -13.016
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -11.144
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: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -130.351549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.351549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.444142 (E_RNA)
where:
Base-Base interactions energy: -84.302
where: short stacking energy: -28.250
Base-Backbone interact. energy: 0.127
local terms energy: -51.010386
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -12.525
flat angles C4'-P-C4' energy: -4.583
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -4.832
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -142.351604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.351604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.319160 (E_RNA)
where:
Base-Base interactions energy: -103.671
where: short stacking energy: -35.778
Base-Backbone interact. energy: 0.273
local terms energy: -46.920835
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -9.005
flat angles C4'-P-C4' energy: -12.477
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -4.942
Dist. restrs. and SS energy: 7.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -243.860943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.929072 (E_RNA)
where:
Base-Base interactions energy: -162.336
where: short stacking energy: -72.527
Base-Backbone interact. energy: -0.400
local terms energy: -81.193327
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -20.093
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -207.384285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.742485 (E_RNA)
where:
Base-Base interactions energy: -136.800
where: short stacking energy: -55.854
Base-Backbone interact. energy: -0.383
local terms energy: -70.762741
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -17.132
flat angles P-C4'-P energy: -8.186
tors. eta vs tors. theta energy: -12.552
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -199.839989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.839989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.228328 (E_RNA)
where:
Base-Base interactions energy: -123.550
where: short stacking energy: -51.312
Base-Backbone interact. energy: -0.421
local terms energy: -76.256766
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -11.028
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -211.120207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.120207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.214882 (E_RNA)
where:
Base-Base interactions energy: -139.570
where: short stacking energy: -60.752
Base-Backbone interact. energy: -0.242
local terms energy: -71.402947
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -15.786
flat angles P-C4'-P energy: -5.870
tors. eta vs tors. theta energy: -15.058
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -188.723442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.723442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.309860 (E_RNA)
where:
Base-Base interactions energy: -127.717
where: short stacking energy: -51.679
Base-Backbone interact. energy: -0.164
local terms energy: -62.429368
where:
bonds (distance) C4'-P energy: -13.261
bonds (distance) P-C4' energy: -16.640
flat angles C4'-P-C4' energy: -9.433
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -12.614
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: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -136.183218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.183218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.089455 (E_RNA)
where:
Base-Base interactions energy: -85.253
where: short stacking energy: -31.484
Base-Backbone interact. energy: -0.380
local terms energy: -59.335934
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -15.167
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -12.177
tors. eta vs tors. theta energy: -4.613
Dist. restrs. and SS energy: 7.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -149.146679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.047029 (E_RNA)
where:
Base-Base interactions energy: -100.863
where: short stacking energy: -40.795
Base-Backbone interact. energy: -0.631
local terms energy: -50.552906
where:
bonds (distance) C4'-P energy: -10.817
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -5.892
flat angles P-C4'-P energy: -8.236
tors. eta vs tors. theta energy: -9.516
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: 8, replica: 2
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -135.357050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.357050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.902363 (E_RNA)
where:
Base-Base interactions energy: -101.984
where: short stacking energy: -36.160
Base-Backbone interact. energy: -0.347
local terms energy: -38.571573
where:
bonds (distance) C4'-P energy: -5.333
bonds (distance) P-C4' energy: -14.199
flat angles C4'-P-C4' energy: -12.589
flat angles P-C4'-P energy: -4.325
tors. eta vs tors. theta energy: -2.125
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -230.616822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.616822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.438548 (E_RNA)
where:
Base-Base interactions energy: -152.155
where: short stacking energy: -66.482
Base-Backbone interact. energy: -0.253
local terms energy: -79.908134
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -15.916
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -209.586212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.727488 (E_RNA)
where:
Base-Base interactions energy: -145.198
where: short stacking energy: -57.614
Base-Backbone interact. energy: 0.757
local terms energy: -65.818519
where:
bonds (distance) C4'-P energy: -15.132
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -9.984
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -11.790
Dist. restrs. and SS energy: 0.141 (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: 8
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -220.044909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.594062 (E_RNA)
where:
Base-Base interactions energy: -150.816
where: short stacking energy: -64.823
Base-Backbone interact. energy: -0.181
local terms energy: -69.597654
where:
bonds (distance) C4'-P energy: -15.075
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -13.550
flat angles P-C4'-P energy: -5.972
tors. eta vs tors. theta energy: -16.983
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: 3
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -197.850155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.850155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.075342 (E_RNA)
where:
Base-Base interactions energy: -125.444
where: short stacking energy: -44.458
Base-Backbone interact. energy: -0.536
local terms energy: -72.095455
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -19.212
flat angles C4'-P-C4' energy: -15.496
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -12.202
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -179.026852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.041061 (E_RNA)
where:
Base-Base interactions energy: -120.468
where: short stacking energy: -46.927
Base-Backbone interact. energy: -0.137
local terms energy: -60.436160
where:
bonds (distance) C4'-P energy: -11.292
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -8.296
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -13.959
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -132.525647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.668576 (E_RNA)
where:
Base-Base interactions energy: -88.638
where: short stacking energy: -34.963
Base-Backbone interact. energy: -0.406
local terms energy: -46.624667
where:
bonds (distance) C4'-P energy: -7.951
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -13.116
flat angles P-C4'-P energy: -3.868
tors. eta vs tors. theta energy: -6.164
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: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -162.899174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.528530 (E_RNA)
where:
Base-Base interactions energy: -100.799
where: short stacking energy: -40.114
Base-Backbone interact. energy: -0.651
local terms energy: -70.078916
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -20.908
flat angles C4'-P-C4' energy: -13.087
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -12.127
Dist. restrs. and SS energy: 8.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -107.296756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.296756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.387095 (E_RNA)
where:
Base-Base interactions energy: -64.732
where: short stacking energy: -24.544
Base-Backbone interact. energy: 2.159
local terms energy: -51.814913
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -7.009
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -2.681
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -233.573687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.573687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.631722 (E_RNA)
where:
Base-Base interactions energy: -161.342
where: short stacking energy: -71.221
Base-Backbone interact. energy: -0.226
local terms energy: -73.999991
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -15.933
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -214.069349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.069349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.159024 (E_RNA)
where:
Base-Base interactions energy: -136.177
where: short stacking energy: -52.354
Base-Backbone interact. energy: -0.226
local terms energy: -78.756174
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -8.119
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -200.866897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.330228 (E_RNA)
where:
Base-Base interactions energy: -134.723
where: short stacking energy: -50.144
Base-Backbone interact. energy: -0.285
local terms energy: -68.875515
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -12.326
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -15.888
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -202.443342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.670451 (E_RNA)
where:
Base-Base interactions energy: -127.206
where: short stacking energy: -50.549
Base-Backbone interact. energy: -0.530
local terms energy: -75.233327
where:
bonds (distance) C4'-P energy: -17.006
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -12.223
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -199.569259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.569259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.405981 (E_RNA)
where:
Base-Base interactions energy: -130.187
where: short stacking energy: -54.160
Base-Backbone interact. energy: -0.786
local terms energy: -71.712322
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -9.343
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -15.862
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -142.584197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.074568 (E_RNA)
where:
Base-Base interactions energy: -95.781
where: short stacking energy: -39.809
Base-Backbone interact. energy: 0.247
local terms energy: -54.778320
where:
bonds (distance) C4'-P energy: -9.743
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -13.122
flat angles P-C4'-P energy: -8.861
tors. eta vs tors. theta energy: -3.622
Dist. restrs. and SS energy: 7.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -155.466277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.656299 (E_RNA)
where:
Base-Base interactions energy: -99.009
where: short stacking energy: -37.595
Base-Backbone interact. energy: -0.520
local terms energy: -60.127475
where:
bonds (distance) C4'-P energy: -12.928
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -12.199
flat angles P-C4'-P energy: -8.755
tors. eta vs tors. theta energy: -10.822
Dist. restrs. and SS energy: 4.190 (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: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -125.036849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.036849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.473547 (E_RNA)
where:
Base-Base interactions energy: -84.271
where: short stacking energy: -42.798
Base-Backbone interact. energy: 0.730
local terms energy: -48.932493
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -0.625
tors. eta vs tors. theta energy: -5.998
Dist. restrs. and SS energy: 7.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -220.783344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.783344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.865145 (E_RNA)
where:
Base-Base interactions energy: -141.961
where: short stacking energy: -53.183
Base-Backbone interact. energy: -0.264
local terms energy: -78.700961
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -225.586015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.586015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.344640 (E_RNA)
where:
Base-Base interactions energy: -148.097
where: short stacking energy: -64.274
Base-Backbone interact. energy: -0.029
local terms energy: -79.347333
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -18.334
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -204.633102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.633102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.906189 (E_RNA)
where:
Base-Base interactions energy: -133.916
where: short stacking energy: -53.041
Base-Backbone interact. energy: -0.378
local terms energy: -70.612145
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -17.327
flat angles C4'-P-C4' energy: -10.977
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -14.035
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -198.636064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.636064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.014649 (E_RNA)
where:
Base-Base interactions energy: -133.394
where: short stacking energy: -51.255
Base-Backbone interact. energy: -0.798
local terms energy: -64.822891
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -11.290
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -143.832135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.832135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.603151 (E_RNA)
where:
Base-Base interactions energy: -87.507
where: short stacking energy: -34.994
Base-Backbone interact. energy: -0.310
local terms energy: -61.496587
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -14.850
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -2.828
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -162.661209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.661209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.975648 (E_RNA)
where:
Base-Base interactions energy: -100.829
where: short stacking energy: -42.928
Base-Backbone interact. energy: -0.021
local terms energy: -65.257576
where:
bonds (distance) C4'-P energy: -11.879
bonds (distance) P-C4' energy: -14.089
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -12.812
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -166.021296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.021296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.392716 (E_RNA)
where:
Base-Base interactions energy: -107.983
where: short stacking energy: -50.392
Base-Backbone interact. energy: 0.108
local terms energy: -59.518016
where:
bonds (distance) C4'-P energy: -10.599
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -14.618
flat angles P-C4'-P energy: -3.321
tors. eta vs tors. theta energy: -15.619
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: 8, replica: 2
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -134.828673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.828673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.491578 (E_RNA)
where:
Base-Base interactions energy: -78.374
where: short stacking energy: -37.758
Base-Backbone interact. energy: -0.635
local terms energy: -60.482696
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -12.986
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -6.601
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -215.223769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.223769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.685677 (E_RNA)
where:
Base-Base interactions energy: -137.087
where: short stacking energy: -59.783
Base-Backbone interact. energy: -0.818
local terms energy: -77.781470
where:
bonds (distance) C4'-P energy: -16.774
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -12.552
flat angles P-C4'-P energy: -16.069
tors. eta vs tors. theta energy: -16.628
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -207.196115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.196115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.562016 (E_RNA)
where:
Base-Base interactions energy: -132.569
where: short stacking energy: -49.410
Base-Backbone interact. energy: -1.019
local terms energy: -73.973521
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -13.819
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -218.878649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.900568 (E_RNA)
where:
Base-Base interactions energy: -147.456
where: short stacking energy: -69.407
Base-Backbone interact. energy: -0.186
local terms energy: -73.677661
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -13.422
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -16.765
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -207.930225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.028563 (E_RNA)
where:
Base-Base interactions energy: -136.732
where: short stacking energy: -55.406
Base-Backbone interact. energy: -1.370
local terms energy: -69.926513
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -11.198
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -17.310
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -169.335179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.335179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.159352 (E_RNA)
where:
Base-Base interactions energy: -116.789
where: short stacking energy: -45.690
Base-Backbone interact. energy: 0.971
local terms energy: -57.591247
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -4.747
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -8.628
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -161.601999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.601999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.545531 (E_RNA)
where:
Base-Base interactions energy: -110.185
where: short stacking energy: -45.607
Base-Backbone interact. energy: -0.405
local terms energy: -54.749504
where:
bonds (distance) C4'-P energy: -14.468
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -4.375
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -156.344874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.344874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.284142 (E_RNA)
where:
Base-Base interactions energy: -105.240
where: short stacking energy: -34.130
Base-Backbone interact. energy: -0.478
local terms energy: -51.565816
where:
bonds (distance) C4'-P energy: -9.122
bonds (distance) P-C4' energy: -11.042
flat angles C4'-P-C4' energy: -11.098
flat angles P-C4'-P energy: -7.485
tors. eta vs tors. theta energy: -12.818
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: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -133.635891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.635891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.299880 (E_RNA)
where:
Base-Base interactions energy: -89.464
where: short stacking energy: -34.482
Base-Backbone interact. energy: -0.279
local terms energy: -46.556890
where:
bonds (distance) C4'-P energy: -7.824
bonds (distance) P-C4' energy: -13.959
flat angles C4'-P-C4' energy: -3.921
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -10.605
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: 1, replica: 8
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -226.354191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.520532 (E_RNA)
where:
Base-Base interactions energy: -143.278
where: short stacking energy: -55.873
Base-Backbone interact. energy: -0.267
local terms energy: -82.975692
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -10.291
tors. eta vs tors. theta energy: -20.048
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -206.991086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.018147 (E_RNA)
where:
Base-Base interactions energy: -136.422
where: short stacking energy: -56.955
Base-Backbone interact. energy: 1.886
local terms energy: -74.140051
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -14.028
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -229.235601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.235601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.595069 (E_RNA)
where:
Base-Base interactions energy: -151.387
where: short stacking energy: -65.509
Base-Backbone interact. energy: -0.449
local terms energy: -77.759707
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -15.345
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -17.672
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: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -185.727037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.727037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.679868 (E_RNA)
where:
Base-Base interactions energy: -122.554
where: short stacking energy: -59.281
Base-Backbone interact. energy: -0.806
local terms energy: -64.319658
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -14.165
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -11.750
Dist. restrs. and SS energy: 1.953 (S_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: 238
Temperature: 1.157143
Total energy: -161.963707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.963707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.658334 (E_RNA)
where:
Base-Base interactions energy: -102.610
where: short stacking energy: -28.209
Base-Backbone interact. energy: -0.195
local terms energy: -62.429757
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -16.702
flat angles C4'-P-C4' energy: -12.126
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -7.990
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -145.213961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.213961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.169277 (E_RNA)
where:
Base-Base interactions energy: -96.258
where: short stacking energy: -27.918
Base-Backbone interact. energy: 1.314
local terms energy: -53.269372
where:
bonds (distance) C4'-P energy: -7.213
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -12.504
flat angles P-C4'-P energy: -10.078
tors. eta vs tors. theta energy: -5.910
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -152.205383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.205383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.410361 (E_RNA)
where:
Base-Base interactions energy: -101.620
where: short stacking energy: -29.805
Base-Backbone interact. energy: -0.706
local terms energy: -53.424879
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -10.656
flat angles P-C4'-P energy: -5.998
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -116.574271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.933625 (E_RNA)
where:
Base-Base interactions energy: -68.338
where: short stacking energy: -22.553
Base-Backbone interact. energy: 0.234
local terms energy: -59.829420
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -10.964
flat angles C4'-P-C4' energy: -12.214
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -7.069
Dist. restrs. and SS energy: 11.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -223.375866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.375866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.403985 (E_RNA)
where:
Base-Base interactions energy: -149.037
where: short stacking energy: -60.216
Base-Backbone interact. energy: -0.186
local terms energy: -74.180718
where:
bonds (distance) C4'-P energy: -13.247
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -16.649
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -15.622
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -233.468562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.574354 (E_RNA)
where:
Base-Base interactions energy: -155.904
where: short stacking energy: -64.826
Base-Backbone interact. energy: 0.259
local terms energy: -79.169950
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -17.986
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -18.025
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -194.254859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.254859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.554612 (E_RNA)
where:
Base-Base interactions energy: -134.018
where: short stacking energy: -50.076
Base-Backbone interact. energy: -0.782
local terms energy: -60.166256
where:
bonds (distance) C4'-P energy: -10.537
bonds (distance) P-C4' energy: -14.474
flat angles C4'-P-C4' energy: -13.915
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -8.576
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -195.031356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.031356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.151925 (E_RNA)
where:
Base-Base interactions energy: -134.623
where: short stacking energy: -54.745
Base-Backbone interact. energy: -0.852
local terms energy: -59.677266
where:
bonds (distance) C4'-P energy: -9.607
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -12.328
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -11.322
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -172.533893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.533893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.883735 (E_RNA)
where:
Base-Base interactions energy: -111.200
where: short stacking energy: -32.655
Base-Backbone interact. energy: 1.387
local terms energy: -66.263549
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -14.415
flat angles P-C4'-P energy: -9.412
tors. eta vs tors. theta energy: -9.813
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -160.316753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.108943 (E_RNA)
where:
Base-Base interactions energy: -101.630
where: short stacking energy: -39.417
Base-Backbone interact. energy: -0.292
local terms energy: -61.186917
where:
bonds (distance) C4'-P energy: -12.326
bonds (distance) P-C4' energy: -14.754
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -7.501
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -160.857137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.857137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.968184 (E_RNA)
where:
Base-Base interactions energy: -102.865
where: short stacking energy: -27.821
Base-Backbone interact. energy: 0.894
local terms energy: -61.651609
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -12.453
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -9.758
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -116.087780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.087780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.057757 (E_RNA)
where:
Base-Base interactions energy: -69.154
where: short stacking energy: -31.860
Base-Backbone interact. energy: -0.197
local terms energy: -58.706587
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -11.886
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -6.715
Dist. restrs. and SS energy: 11.970 (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: 5
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -230.708812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.708812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.778610 (E_RNA)
where:
Base-Base interactions energy: -150.994
where: short stacking energy: -61.776
Base-Backbone interact. energy: -0.345
local terms energy: -80.116183
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -16.200
flat angles C4'-P-C4' energy: -17.008
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -19.604
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -203.684044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.509884 (E_RNA)
where:
Base-Base interactions energy: -134.986
where: short stacking energy: -60.098
Base-Backbone interact. energy: -0.188
local terms energy: -70.983639
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -17.094
flat angles P-C4'-P energy: -9.656
tors. eta vs tors. theta energy: -11.180
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -195.769687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.769687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.990279 (E_RNA)
where:
Base-Base interactions energy: -134.828
where: short stacking energy: -50.715
Base-Backbone interact. energy: -0.465
local terms energy: -60.697184
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -4.808
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -12.730
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -185.274072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.274072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.747201 (E_RNA)
where:
Base-Base interactions energy: -124.017
where: short stacking energy: -42.443
Base-Backbone interact. energy: -0.480
local terms energy: -61.606363
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -13.792
flat angles P-C4'-P energy: -5.023
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -182.898885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.898885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.576466 (E_RNA)
where:
Base-Base interactions energy: -116.557
where: short stacking energy: -48.252
Base-Backbone interact. energy: -0.275
local terms energy: -72.114795
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -15.271
flat angles C4'-P-C4' energy: -14.972
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -150.667678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.667678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.222154 (E_RNA)
where:
Base-Base interactions energy: -95.471
where: short stacking energy: -37.183
Base-Backbone interact. energy: -0.579
local terms energy: -61.172054
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -14.993
flat angles C4'-P-C4' energy: -13.384
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -6.113
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -152.697950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.812776 (E_RNA)
where:
Base-Base interactions energy: -102.064
where: short stacking energy: -35.812
Base-Backbone interact. energy: -0.140
local terms energy: -51.608293
where:
bonds (distance) C4'-P energy: -10.918
bonds (distance) P-C4' energy: -12.099
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -7.294
tors. eta vs tors. theta energy: -6.603
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: 7
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -106.995238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.995238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.665712 (E_RNA)
where:
Base-Base interactions energy: -60.197
where: short stacking energy: -22.155
Base-Backbone interact. energy: -1.090
local terms energy: -54.377968
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -17.539
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -0.726
Dist. restrs. and SS energy: 8.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -237.046863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.132219 (E_RNA)
where:
Base-Base interactions energy: -157.019
where: short stacking energy: -68.341
Base-Backbone interact. energy: -0.353
local terms energy: -79.760089
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -17.846
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -213.944058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.944058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.209170 (E_RNA)
where:
Base-Base interactions energy: -137.011
where: short stacking energy: -58.156
Base-Backbone interact. energy: -0.161
local terms energy: -77.037302
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -19.540
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -8.741
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -200.675879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.675879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.059112 (E_RNA)
where:
Base-Base interactions energy: -124.452
where: short stacking energy: -49.155
Base-Backbone interact. energy: -0.507
local terms energy: -80.100802
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -13.055
Dist. restrs. and SS energy: 4.383 (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: 2
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -199.135465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.135465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.859018 (E_RNA)
where:
Base-Base interactions energy: -133.719
where: short stacking energy: -57.006
Base-Backbone interact. energy: -1.198
local terms energy: -67.317457
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -12.672
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -7.230
tors. eta vs tors. theta energy: -16.389
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -182.704019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.958432 (E_RNA)
where:
Base-Base interactions energy: -119.364
where: short stacking energy: -48.387
Base-Backbone interact. energy: -0.697
local terms energy: -63.495590
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -14.991
flat angles P-C4'-P energy: -9.294
tors. eta vs tors. theta energy: -9.498
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -173.593325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.593325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.472012 (E_RNA)
where:
Base-Base interactions energy: -111.724
where: short stacking energy: -37.551
Base-Backbone interact. energy: -0.820
local terms energy: -63.108094
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -14.966
flat angles C4'-P-C4' energy: -12.077
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -10.065
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -167.672471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.672471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.710861 (E_RNA)
where:
Base-Base interactions energy: -100.619
where: short stacking energy: -43.423
Base-Backbone interact. energy: -0.227
local terms energy: -73.375138
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -10.706
tors. eta vs tors. theta energy: -10.716
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -130.982322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.246001 (E_RNA)
where:
Base-Base interactions energy: -88.226
where: short stacking energy: -32.242
Base-Backbone interact. energy: -0.527
local terms energy: -49.493422
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -13.017
flat angles C4'-P-C4' energy: -10.355
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -11.455
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -245.752072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.795946 (E_RNA)
where:
Base-Base interactions energy: -166.741
where: short stacking energy: -73.910
Base-Backbone interact. energy: -0.599
local terms energy: -78.456374
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -18.441
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -18.303
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -200.897567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.249006 (E_RNA)
where:
Base-Base interactions energy: -130.928
where: short stacking energy: -49.621
Base-Backbone interact. energy: -0.468
local terms energy: -71.442937
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -10.113
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -200.861307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.861307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.481936 (E_RNA)
where:
Base-Base interactions energy: -126.316
where: short stacking energy: -53.745
Base-Backbone interact. energy: -1.049
local terms energy: -74.116407
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -13.321
flat angles C4'-P-C4' energy: -18.439
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -17.558
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -194.639120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.300345 (E_RNA)
where:
Base-Base interactions energy: -130.973
where: short stacking energy: -44.232
Base-Backbone interact. energy: -0.184
local terms energy: -67.562512
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -14.400
flat angles P-C4'-P energy: -8.342
tors. eta vs tors. theta energy: -15.169
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -192.435608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.435608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.698045 (E_RNA)
where:
Base-Base interactions energy: -126.140
where: short stacking energy: -44.645
Base-Backbone interact. energy: -0.890
local terms energy: -65.667273
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -9.681
tors. eta vs tors. theta energy: -8.678
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -167.718430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.718430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.143187 (E_RNA)
where:
Base-Base interactions energy: -109.189
where: short stacking energy: -39.213
Base-Backbone interact. energy: -0.251
local terms energy: -61.703161
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -14.432
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -5.588
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -138.533059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.533059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.481070 (E_RNA)
where:
Base-Base interactions energy: -86.196
where: short stacking energy: -38.008
Base-Backbone interact. energy: -1.033
local terms energy: -59.251552
where:
bonds (distance) C4'-P energy: -11.934
bonds (distance) P-C4' energy: -12.126
flat angles C4'-P-C4' energy: -14.113
flat angles P-C4'-P energy: -9.275
tors. eta vs tors. theta energy: -11.804
Dist. restrs. and SS energy: 7.948 (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: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -143.031240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.031240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.313578 (E_RNA)
where:
Base-Base interactions energy: -82.871
where: short stacking energy: -29.621
Base-Backbone interact. energy: -1.002
local terms energy: -68.620727
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -7.944
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -233.676873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.676873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.730447 (E_RNA)
where:
Base-Base interactions energy: -154.965
where: short stacking energy: -66.611
Base-Backbone interact. energy: -0.744
local terms energy: -78.022170
where:
bonds (distance) C4'-P energy: -14.067
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -18.394
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -213.132569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.132569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.495604 (E_RNA)
where:
Base-Base interactions energy: -136.393
where: short stacking energy: -53.771
Base-Backbone interact. energy: -0.083
local terms energy: -77.019681
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -17.174
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -208.698594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.698594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.996817 (E_RNA)
where:
Base-Base interactions energy: -139.868
where: short stacking energy: -55.637
Base-Backbone interact. energy: -0.893
local terms energy: -68.886472
where:
bonds (distance) C4'-P energy: -11.777
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -10.273
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -193.656374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.656374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.271915 (E_RNA)
where:
Base-Base interactions energy: -126.901
where: short stacking energy: -49.959
Base-Backbone interact. energy: -0.141
local terms energy: -69.230321
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -17.672
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -9.863
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: 243
Temperature: 1.157143
Total energy: -189.616206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.616206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.906830 (E_RNA)
where:
Base-Base interactions energy: -120.177
where: short stacking energy: -52.282
Base-Backbone interact. energy: -0.641
local terms energy: -69.096775
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -14.412
flat angles P-C4'-P energy: -13.865
tors. eta vs tors. theta energy: -5.277
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -135.624280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.624280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.170566 (E_RNA)
where:
Base-Base interactions energy: -84.636
where: short stacking energy: -38.108
Base-Backbone interact. energy: -0.734
local terms energy: -58.800771
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -10.358
flat angles P-C4'-P energy: -7.151
tors. eta vs tors. theta energy: -8.101
Dist. restrs. and SS energy: 8.546 (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: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -149.308327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.858684 (E_RNA)
where:
Base-Base interactions energy: -96.090
where: short stacking energy: -34.348
Base-Backbone interact. energy: 0.114
local terms energy: -54.882392
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -13.197
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: -1.938
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -144.506526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.958685 (E_RNA)
where:
Base-Base interactions energy: -99.623
where: short stacking energy: -35.076
Base-Backbone interact. energy: -0.534
local terms energy: -49.801725
where:
bonds (distance) C4'-P energy: -7.495
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -12.101
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -9.088
Dist. restrs. and SS energy: 5.452 (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: 244
Temperature: 0.900000
Total energy: -208.345615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.345615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.676383 (E_RNA)
where:
Base-Base interactions energy: -133.597
where: short stacking energy: -55.073
Base-Backbone interact. energy: 0.044
local terms energy: -75.123982
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -12.380
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -234.282791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.533463 (E_RNA)
where:
Base-Base interactions energy: -160.806
where: short stacking energy: -71.296
Base-Backbone interact. energy: -0.128
local terms energy: -74.456783
where:
bonds (distance) C4'-P energy: -10.146
bonds (distance) P-C4' energy: -17.076
flat angles C4'-P-C4' energy: -15.212
flat angles P-C4'-P energy: -10.088
tors. eta vs tors. theta energy: -21.935
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -200.195609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.195609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.580438 (E_RNA)
where:
Base-Base interactions energy: -136.495
where: short stacking energy: -48.771
Base-Backbone interact. energy: 0.310
local terms energy: -67.395248
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -13.127
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -18.867
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: 4, replica: 8
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -195.698053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.590095 (E_RNA)
where:
Base-Base interactions energy: -135.260
where: short stacking energy: -58.112
Base-Backbone interact. energy: -0.374
local terms energy: -61.965423
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -17.516
flat angles P-C4'-P energy: -3.998
tors. eta vs tors. theta energy: -11.769
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -188.022427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.506963 (E_RNA)
where:
Base-Base interactions energy: -123.104
where: short stacking energy: -49.222
Base-Backbone interact. energy: -0.806
local terms energy: -64.596900
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -13.751
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -10.137
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -155.062307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.062307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.893649 (E_RNA)
where:
Base-Base interactions energy: -102.899
where: short stacking energy: -30.734
Base-Backbone interact. energy: -0.822
local terms energy: -53.173061
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -4.476
flat angles P-C4'-P energy: -3.812
tors. eta vs tors. theta energy: -9.009
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: 7, replica: 1
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -141.882055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.882055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.417254 (E_RNA)
where:
Base-Base interactions energy: -88.681
where: short stacking energy: -31.914
Base-Backbone interact. energy: 0.206
local terms energy: -57.941905
where:
bonds (distance) C4'-P energy: -14.244
bonds (distance) P-C4' energy: -13.830
flat angles C4'-P-C4' energy: -14.179
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -3.812
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -129.478030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.478030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.893935 (E_RNA)
where:
Base-Base interactions energy: -87.554
where: short stacking energy: -29.271
Base-Backbone interact. energy: -0.427
local terms energy: -45.912774
where:
bonds (distance) C4'-P energy: -10.723
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -10.998
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -5.527
Dist. restrs. and SS energy: 4.416 (S_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: 245
Temperature: 0.900000
Total energy: -204.490335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.490335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.859300 (E_RNA)
where:
Base-Base interactions energy: -135.780
where: short stacking energy: -53.960
Base-Backbone interact. energy: -0.606
local terms energy: -71.473664
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -11.601
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -237.108516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.601605 (E_RNA)
where:
Base-Base interactions energy: -152.088
where: short stacking energy: -68.501
Base-Backbone interact. energy: -0.366
local terms energy: -85.146962
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -18.328
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -208.147174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.147174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.320822 (E_RNA)
where:
Base-Base interactions energy: -134.452
where: short stacking energy: -56.503
Base-Backbone interact. energy: -0.257
local terms energy: -76.612098
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -13.300
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: -20.209
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -189.464273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.464273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.782070 (E_RNA)
where:
Base-Base interactions energy: -125.690
where: short stacking energy: -45.048
Base-Backbone interact. energy: -0.625
local terms energy: -63.756128
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -14.675
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -8.452
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -191.979420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.979420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.387291 (E_RNA)
where:
Base-Base interactions energy: -121.826
where: short stacking energy: -50.293
Base-Backbone interact. energy: -0.944
local terms energy: -69.617653
where:
bonds (distance) C4'-P energy: -18.223
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -14.650
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -11.492
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -149.744750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.271780 (E_RNA)
where:
Base-Base interactions energy: -95.919
where: short stacking energy: -38.600
Base-Backbone interact. energy: -0.139
local terms energy: -58.213508
where:
bonds (distance) C4'-P energy: -12.557
bonds (distance) P-C4' energy: -12.804
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -8.121
tors. eta vs tors. theta energy: -9.150
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: 7, replica: 7
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -150.721489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.386613 (E_RNA)
where:
Base-Base interactions energy: -94.374
where: short stacking energy: -25.528
Base-Backbone interact. energy: -0.316
local terms energy: -57.696448
where:
bonds (distance) C4'-P energy: -14.151
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -6.528
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: 8, replica: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -136.905040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.905040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.361855 (E_RNA)
where:
Base-Base interactions energy: -82.383
where: short stacking energy: -33.882
Base-Backbone interact. energy: -0.282
local terms energy: -61.650258
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -10.841
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: -5.200
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.953 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -243.581227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.581227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.155155 (E_RNA)
where:
Base-Base interactions energy: -165.807
where: short stacking energy: -75.872
Base-Backbone interact. energy: -0.886
local terms energy: -77.462266
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -14.014
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -16.571
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -220.645128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.645128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.281883 (E_RNA)
where:
Base-Base interactions energy: -141.918
where: short stacking energy: -52.432
Base-Backbone interact. energy: -1.219
local terms energy: -78.145186
where:
bonds (distance) C4'-P energy: -17.882
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -15.057
tors. eta vs tors. theta energy: -13.303
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: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -199.192479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.960152 (E_RNA)
where:
Base-Base interactions energy: -121.829
where: short stacking energy: -58.204
Base-Backbone interact. energy: -0.073
local terms energy: -81.058136
where:
bonds (distance) C4'-P energy: -17.573
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -12.538
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -19.428
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -193.450877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.450877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.637020 (E_RNA)
where:
Base-Base interactions energy: -127.784
where: short stacking energy: -48.896
Base-Backbone interact. energy: -0.400
local terms energy: -65.452960
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -11.013
flat angles P-C4'-P energy: -7.825
tors. eta vs tors. theta energy: -14.039
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -199.915696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.915696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.296456 (E_RNA)
where:
Base-Base interactions energy: -139.963
where: short stacking energy: -51.333
Base-Backbone interact. energy: -0.938
local terms energy: -59.612121
where:
bonds (distance) C4'-P energy: -8.046
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -12.580
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -10.748
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -154.166511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.166511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.627657 (E_RNA)
where:
Base-Base interactions energy: -115.865
where: short stacking energy: -44.780
Base-Backbone interact. energy: -0.468
local terms energy: -45.023644
where:
bonds (distance) C4'-P energy: -5.598
bonds (distance) P-C4' energy: -16.544
flat angles C4'-P-C4' energy: -7.530
flat angles P-C4'-P energy: -2.105
tors. eta vs tors. theta energy: -13.246
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.728 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -142.928255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.928255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.643103 (E_RNA)
where:
Base-Base interactions energy: -91.975
where: short stacking energy: -35.028
Base-Backbone interact. energy: -0.164
local terms energy: -58.778757
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -16.132
flat angles C4'-P-C4' energy: -7.936
flat angles P-C4'-P energy: -8.311
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -159.904918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.904918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.976793 (E_RNA)
where:
Base-Base interactions energy: -108.384
where: short stacking energy: -42.258
Base-Backbone interact. energy: -0.453
local terms energy: -53.139738
where:
bonds (distance) C4'-P energy: -12.693
bonds (distance) P-C4' energy: -7.267
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -4.113
tors. eta vs tors. theta energy: -12.142
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: 1, replica: 5
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -243.569666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.569666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.715642 (E_RNA)
where:
Base-Base interactions energy: -163.629
where: short stacking energy: -74.903
Base-Backbone interact. energy: -0.591
local terms energy: -79.871784
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -19.732
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -18.377
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -220.617475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.617475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.682631 (E_RNA)
where:
Base-Base interactions energy: -147.620
where: short stacking energy: -56.769
Base-Backbone interact. energy: -0.933
local terms energy: -72.129541
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -17.244
flat angles P-C4'-P energy: -8.905
tors. eta vs tors. theta energy: -13.485
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -207.562524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.562524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.326686 (E_RNA)
where:
Base-Base interactions energy: -129.065
where: short stacking energy: -59.630
Base-Backbone interact. energy: -0.716
local terms energy: -83.879667
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -17.052
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -200.857916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.211695 (E_RNA)
where:
Base-Base interactions energy: -131.933
where: short stacking energy: -54.422
Base-Backbone interact. energy: -0.025
local terms energy: -71.699670
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -18.039
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -3.303
tors. eta vs tors. theta energy: -14.592
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -197.686019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.686019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.098195 (E_RNA)
where:
Base-Base interactions energy: -125.863
where: short stacking energy: -44.517
Base-Backbone interact. energy: -0.619
local terms energy: -71.615798
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: -9.419
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -155.630728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.630728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.345511 (E_RNA)
where:
Base-Base interactions energy: -100.198
where: short stacking energy: -44.884
Base-Backbone interact. energy: -0.226
local terms energy: -62.322680
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -13.807
flat angles C4'-P-C4' energy: -10.805
flat angles P-C4'-P energy: -8.823
tors. eta vs tors. theta energy: -11.836
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -147.364117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.364117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.146026 (E_RNA)
where:
Base-Base interactions energy: -111.515
where: short stacking energy: -36.177
Base-Backbone interact. energy: 0.192
local terms energy: -42.308034
where:
bonds (distance) C4'-P energy: -12.197
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -12.475
flat angles P-C4'-P energy: -3.069
tors. eta vs tors. theta energy: -3.362
Dist. restrs. and SS energy: 4.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -152.540219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.841307 (E_RNA)
where:
Base-Base interactions energy: -102.576
where: short stacking energy: -36.942
Base-Backbone interact. energy: -0.438
local terms energy: -51.826572
where:
bonds (distance) C4'-P energy: -10.314
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -10.640
flat angles P-C4'-P energy: -3.701
tors. eta vs tors. theta energy: -12.318
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -227.424467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.729809 (E_RNA)
where:
Base-Base interactions energy: -153.946
where: short stacking energy: -57.414
Base-Backbone interact. energy: -1.060
local terms energy: -72.724481
where:
bonds (distance) C4'-P energy: -13.027
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -15.038
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -236.206567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.206567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.879592 (E_RNA)
where:
Base-Base interactions energy: -157.391
where: short stacking energy: -66.776
Base-Backbone interact. energy: -0.354
local terms energy: -80.144955
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -15.138
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -20.127
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -213.566281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.566281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.909288 (E_RNA)
where:
Base-Base interactions energy: -140.312
where: short stacking energy: -53.875
Base-Backbone interact. energy: -1.108
local terms energy: -74.537490
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -13.822
flat angles C4'-P-C4' energy: -15.665
flat angles P-C4'-P energy: -12.120
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -176.749887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.749887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.470008 (E_RNA)
where:
Base-Base interactions energy: -119.520
where: short stacking energy: -40.702
Base-Backbone interact. energy: -0.135
local terms energy: -60.798822
where:
bonds (distance) C4'-P energy: -11.250
bonds (distance) P-C4' energy: -13.649
flat angles C4'-P-C4' energy: -15.553
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -10.478
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -202.403325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.521778 (E_RNA)
where:
Base-Base interactions energy: -138.454
where: short stacking energy: -50.282
Base-Backbone interact. energy: -0.459
local terms energy: -63.609145
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -9.355
flat angles P-C4'-P energy: -7.400
tors. eta vs tors. theta energy: -16.359
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -170.956565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.956565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.392039 (E_RNA)
where:
Base-Base interactions energy: -111.310
where: short stacking energy: -44.835
Base-Backbone interact. energy: -0.383
local terms energy: -61.736156
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -8.923
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -173.777836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.777836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.217576 (E_RNA)
where:
Base-Base interactions energy: -109.180
where: short stacking energy: -41.392
Base-Backbone interact. energy: 5.298
local terms energy: -71.335795
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -11.218
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -12.298
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -166.635259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.737806 (E_RNA)
where:
Base-Base interactions energy: -110.252
where: short stacking energy: -34.887
Base-Backbone interact. energy: -0.416
local terms energy: -63.035782
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -9.870
flat angles C4'-P-C4' energy: -13.744
flat angles P-C4'-P energy: -9.871
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -224.844789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.844789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.013054 (E_RNA)
where:
Base-Base interactions energy: -148.886
where: short stacking energy: -55.783
Base-Backbone interact. energy: -1.993
local terms energy: -74.133892
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -11.945
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -12.515
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -241.762130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.762130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.398812 (E_RNA)
where:
Base-Base interactions energy: -161.664
where: short stacking energy: -72.985
Base-Backbone interact. energy: -0.338
local terms energy: -80.900841
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -12.729
flat angles C4'-P-C4' energy: -21.099
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -21.302
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -209.016971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.016971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.496707 (E_RNA)
where:
Base-Base interactions energy: -137.601
where: short stacking energy: -55.569
Base-Backbone interact. energy: 1.167
local terms energy: -74.685090
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -18.289
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -14.596
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -206.541306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.541306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.675356 (E_RNA)
where:
Base-Base interactions energy: -135.458
where: short stacking energy: -51.824
Base-Backbone interact. energy: 0.248
local terms energy: -71.465706
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -13.159
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -170.990761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.990761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.864378 (E_RNA)
where:
Base-Base interactions energy: -98.251
where: short stacking energy: -37.731
Base-Backbone interact. energy: 1.411
local terms energy: -77.966877
where:
bonds (distance) C4'-P energy: -16.047
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -18.933
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -11.367
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -185.564179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.564179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.461137 (E_RNA)
where:
Base-Base interactions energy: -120.925
where: short stacking energy: -47.565
Base-Backbone interact. energy: -0.642
local terms energy: -66.894029
where:
bonds (distance) C4'-P energy: -10.899
bonds (distance) P-C4' energy: -15.867
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -13.148
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: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -156.017515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.017515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.978454 (E_RNA)
where:
Base-Base interactions energy: -107.692
where: short stacking energy: -51.779
Base-Backbone interact. energy: -0.159
local terms energy: -51.127472
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -13.365
flat angles C4'-P-C4' energy: -5.274
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -7.778
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -134.762421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.762421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.009867 (E_RNA)
where:
Base-Base interactions energy: -79.277
where: short stacking energy: -26.639
Base-Backbone interact. energy: -0.457
local terms energy: -60.935518
where:
bonds (distance) C4'-P energy: -14.245
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -12.447
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -243.705545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.705545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.711037 (E_RNA)
where:
Base-Base interactions energy: -162.724
where: short stacking energy: -69.538
Base-Backbone interact. energy: -0.379
local terms energy: -81.305391
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -13.405
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -20.521
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -219.501393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.958216 (E_RNA)
where:
Base-Base interactions energy: -141.624
where: short stacking energy: -54.083
Base-Backbone interact. energy: -1.268
local terms energy: -77.066503
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -18.732
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -13.360
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -210.762211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.762211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.813477 (E_RNA)
where:
Base-Base interactions energy: -139.310
where: short stacking energy: -50.796
Base-Backbone interact. energy: -0.570
local terms energy: -70.933233
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -14.033
flat angles C4'-P-C4' energy: -13.150
flat angles P-C4'-P energy: -7.337
tors. eta vs tors. theta energy: -19.218
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -210.872764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.987737 (E_RNA)
where:
Base-Base interactions energy: -141.421
where: short stacking energy: -60.431
Base-Backbone interact. energy: -0.876
local terms energy: -72.238546
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -178.757334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.757334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.951277 (E_RNA)
where:
Base-Base interactions energy: -117.075
where: short stacking energy: -50.918
Base-Backbone interact. energy: -0.408
local terms energy: -64.467494
where:
bonds (distance) C4'-P energy: -12.779
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -13.706
flat angles P-C4'-P energy: -4.443
tors. eta vs tors. theta energy: -13.227
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: 6, replica: 7
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -174.257326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.257326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.975741 (E_RNA)
where:
Base-Base interactions energy: -113.471
where: short stacking energy: -41.697
Base-Backbone interact. energy: 1.029
local terms energy: -63.563555
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -14.064
flat angles C4'-P-C4' energy: -13.263
flat angles P-C4'-P energy: -4.797
tors. eta vs tors. theta energy: -11.538
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -156.226787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.226787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.230424 (E_RNA)
where:
Base-Base interactions energy: -103.113
where: short stacking energy: -33.577
Base-Backbone interact. energy: -0.381
local terms energy: -58.649261
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -6.108
tors. eta vs tors. theta energy: -6.709
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -147.501561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.501561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.767185 (E_RNA)
where:
Base-Base interactions energy: -101.065
where: short stacking energy: -46.721
Base-Backbone interact. energy: -0.169
local terms energy: -51.763798
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -10.733
flat angles C4'-P-C4' energy: -12.993
flat angles P-C4'-P energy: -2.281
tors. eta vs tors. theta energy: -13.306
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -243.427315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.427315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.593555 (E_RNA)
where:
Base-Base interactions energy: -165.371
where: short stacking energy: -72.543
Base-Backbone interact. energy: -0.354
local terms energy: -77.927224
where:
bonds (distance) C4'-P energy: -16.013
bonds (distance) P-C4' energy: -12.409
flat angles C4'-P-C4' energy: -15.330
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -20.377
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -222.204067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.204067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.673511 (E_RNA)
where:
Base-Base interactions energy: -144.802
where: short stacking energy: -57.826
Base-Backbone interact. energy: -0.884
local terms energy: -76.987513
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -11.133
tors. eta vs tors. theta energy: -13.445
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -217.749401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.749401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.982693 (E_RNA)
where:
Base-Base interactions energy: -142.075
where: short stacking energy: -61.246
Base-Backbone interact. energy: -0.659
local terms energy: -75.248337
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -13.337
flat angles P-C4'-P energy: -9.420
tors. eta vs tors. theta energy: -19.850
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -213.742839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.742839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.035982 (E_RNA)
where:
Base-Base interactions energy: -138.663
where: short stacking energy: -64.883
Base-Backbone interact. energy: -0.755
local terms energy: -75.951095
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -16.003
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -15.494
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -169.319256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.319256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.389365 (E_RNA)
where:
Base-Base interactions energy: -108.721
where: short stacking energy: -42.676
Base-Backbone interact. energy: -0.090
local terms energy: -63.577669
where:
bonds (distance) C4'-P energy: -8.330
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -12.482
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: 1
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -170.382769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.382769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.720671 (E_RNA)
where:
Base-Base interactions energy: -114.957
where: short stacking energy: -43.185
Base-Backbone interact. energy: 2.112
local terms energy: -61.876435
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -4.683
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -13.479
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: 7, replica: 7
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -179.760230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.760230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.841939 (E_RNA)
where:
Base-Base interactions energy: -113.673
where: short stacking energy: -40.942
Base-Backbone interact. energy: 0.387
local terms energy: -69.556155
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -16.466
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -10.589
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -141.243743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.749643 (E_RNA)
where:
Base-Base interactions energy: -90.967
where: short stacking energy: -32.214
Base-Backbone interact. energy: -0.538
local terms energy: -55.244588
where:
bonds (distance) C4'-P energy: -12.664
bonds (distance) P-C4' energy: -17.429
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -6.786
Dist. restrs. and SS energy: 5.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -241.662811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.662811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.779174 (E_RNA)
where:
Base-Base interactions energy: -164.720
where: short stacking energy: -73.381
Base-Backbone interact. energy: -0.399
local terms energy: -76.660611
where:
bonds (distance) C4'-P energy: -14.323
bonds (distance) P-C4' energy: -12.940
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -19.440
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -223.529664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.529664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.952527 (E_RNA)
where:
Base-Base interactions energy: -154.517
where: short stacking energy: -65.231
Base-Backbone interact. energy: -1.556
local terms energy: -67.878816
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -17.651
flat angles P-C4'-P energy: -8.785
tors. eta vs tors. theta energy: -12.641
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -207.461476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.461476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.896570 (E_RNA)
where:
Base-Base interactions energy: -135.431
where: short stacking energy: -55.933
Base-Backbone interact. energy: -0.633
local terms energy: -72.113573
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -13.386
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -16.077
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -192.142538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.397088 (E_RNA)
where:
Base-Base interactions energy: -130.276
where: short stacking energy: -46.704
Base-Backbone interact. energy: -0.952
local terms energy: -64.034470
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -12.681
flat angles P-C4'-P energy: -9.405
tors. eta vs tors. theta energy: -11.569
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -168.225010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.225010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.832285 (E_RNA)
where:
Base-Base interactions energy: -101.710
where: short stacking energy: -42.530
Base-Backbone interact. energy: -1.190
local terms energy: -70.932598
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -10.304
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: 6, replica: 2
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -176.429348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.429348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.951225 (E_RNA)
where:
Base-Base interactions energy: -108.927
where: short stacking energy: -42.758
Base-Backbone interact. energy: -0.600
local terms energy: -70.424233
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -10.737
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: 7, replica: 7
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -165.428341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.554006 (E_RNA)
where:
Base-Base interactions energy: -103.535
where: short stacking energy: -38.028
Base-Backbone interact. energy: -0.534
local terms energy: -62.484964
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -10.587
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: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -114.225052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.225052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.138973 (E_RNA)
where:
Base-Base interactions energy: -76.080
where: short stacking energy: -24.956
Base-Backbone interact. energy: -1.185
local terms energy: -42.873690
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -12.548
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: 0.870
Dist. restrs. and SS energy: 5.914 (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: 5
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -224.961862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.961862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.511292 (E_RNA)
where:
Base-Base interactions energy: -149.179
where: short stacking energy: -65.503
Base-Backbone interact. energy: -0.558
local terms energy: -76.289262
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -15.088
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -217.909183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.035112 (E_RNA)
where:
Base-Base interactions energy: -143.016
where: short stacking energy: -59.110
Base-Backbone interact. energy: -0.639
local terms energy: -74.379375
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -14.296
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -16.568
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -210.873632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.873632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.626266 (E_RNA)
where:
Base-Base interactions energy: -141.420
where: short stacking energy: -53.731
Base-Backbone interact. energy: 0.487
local terms energy: -70.692931
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -11.500
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: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -171.016162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.016162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.239187 (E_RNA)
where:
Base-Base interactions energy: -106.043
where: short stacking energy: -40.287
Base-Backbone interact. energy: -0.332
local terms energy: -67.864086
where:
bonds (distance) C4'-P energy: -12.154
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -11.803
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -201.669104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.669104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.334729 (E_RNA)
where:
Base-Base interactions energy: -135.593
where: short stacking energy: -59.057
Base-Backbone interact. energy: 0.119
local terms energy: -67.803196
where:
bonds (distance) C4'-P energy: -11.794
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -14.390
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -13.478
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -159.519353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.519353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.489468 (E_RNA)
where:
Base-Base interactions energy: -108.241
where: short stacking energy: -44.109
Base-Backbone interact. energy: -0.787
local terms energy: -55.606147
where:
bonds (distance) C4'-P energy: -9.293
bonds (distance) P-C4' energy: -10.859
flat angles C4'-P-C4' energy: -12.812
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -147.163301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.163301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.280194 (E_RNA)
where:
Base-Base interactions energy: -98.475
where: short stacking energy: -36.773
Base-Backbone interact. energy: -0.372
local terms energy: -51.433879
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -11.257
flat angles C4'-P-C4' energy: -12.142
flat angles P-C4'-P energy: -6.685
tors. eta vs tors. theta energy: -6.846
Dist. restrs. and SS energy: 3.117 (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: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -127.397474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.508083 (E_RNA)
where:
Base-Base interactions energy: -82.748
where: short stacking energy: -29.470
Base-Backbone interact. energy: 0.717
local terms energy: -54.477352
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -11.828
flat angles P-C4'-P energy: -4.622
tors. eta vs tors. theta energy: -3.151
Dist. restrs. and SS energy: 9.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -223.211526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.211526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.476256 (E_RNA)
where:
Base-Base interactions energy: -151.789
where: short stacking energy: -59.221
Base-Backbone interact. energy: -0.706
local terms energy: -71.438472
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -14.759
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -231.467356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.655461 (E_RNA)
where:
Base-Base interactions energy: -154.925
where: short stacking energy: -68.616
Base-Backbone interact. energy: -0.344
local terms energy: -77.703874
where:
bonds (distance) C4'-P energy: -11.353
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -17.167
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -208.084819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.274749 (E_RNA)
where:
Base-Base interactions energy: -138.918
where: short stacking energy: -51.347
Base-Backbone interact. energy: -1.285
local terms energy: -68.071982
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -15.685
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -12.667
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -190.021471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.531094 (E_RNA)
where:
Base-Base interactions energy: -126.385
where: short stacking energy: -52.233
Base-Backbone interact. energy: -0.673
local terms energy: -70.472920
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -11.467
flat angles C4'-P-C4' energy: -17.757
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -15.537
Dist. restrs. and SS energy: 7.510 (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: 254
Temperature: 1.157143
Total energy: -198.747524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.380019 (E_RNA)
where:
Base-Base interactions energy: -136.678
where: short stacking energy: -53.926
Base-Backbone interact. energy: 1.822
local terms energy: -66.199949
where:
bonds (distance) C4'-P energy: -11.577
bonds (distance) P-C4' energy: -11.038
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -14.603
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -174.875306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.420793 (E_RNA)
where:
Base-Base interactions energy: -108.646
where: short stacking energy: -41.018
Base-Backbone interact. energy: -0.059
local terms energy: -70.283826
where:
bonds (distance) C4'-P energy: -13.252
bonds (distance) P-C4' energy: -19.648
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -9.576
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -111.757276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.757276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.119684 (E_RNA)
where:
Base-Base interactions energy: -73.168
where: short stacking energy: -29.236
Base-Backbone interact. energy: -0.346
local terms energy: -46.605846
where:
bonds (distance) C4'-P energy: -5.326
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -12.722
flat angles P-C4'-P energy: -8.329
tors. eta vs tors. theta energy: -2.797
Dist. restrs. and SS energy: 8.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -150.165975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.323662 (E_RNA)
where:
Base-Base interactions energy: -94.761
where: short stacking energy: -36.051
Base-Backbone interact. energy: -0.631
local terms energy: -57.931541
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -7.075
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -218.683302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.877733 (E_RNA)
where:
Base-Base interactions energy: -147.896
where: short stacking energy: -57.075
Base-Backbone interact. energy: -0.753
local terms energy: -70.228572
where:
bonds (distance) C4'-P energy: -15.212
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -13.211
flat angles P-C4'-P energy: -7.720
tors. eta vs tors. theta energy: -18.832
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -215.294900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.294900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.538595 (E_RNA)
where:
Base-Base interactions energy: -142.523
where: short stacking energy: -50.837
Base-Backbone interact. energy: -1.940
local terms energy: -71.075099
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -11.823
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -215.721671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.257642 (E_RNA)
where:
Base-Base interactions energy: -147.245
where: short stacking energy: -62.582
Base-Backbone interact. energy: -0.056
local terms energy: -69.339428
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -12.447
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -12.854
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -215.736904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.736904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.015250 (E_RNA)
where:
Base-Base interactions energy: -153.132
where: short stacking energy: -63.434
Base-Backbone interact. energy: -0.787
local terms energy: -64.427967
where:
bonds (distance) C4'-P energy: -11.370
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -9.704
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -193.510360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.510360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.808097 (E_RNA)
where:
Base-Base interactions energy: -137.497
where: short stacking energy: -59.639
Base-Backbone interact. energy: 1.184
local terms energy: -63.494796
where:
bonds (distance) C4'-P energy: -11.316
bonds (distance) P-C4' energy: -9.878
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -12.212
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -148.803860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.803860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.185211 (E_RNA)
where:
Base-Base interactions energy: -91.282
where: short stacking energy: -25.879
Base-Backbone interact. energy: 2.159
local terms energy: -63.062322
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -11.085
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -7.081
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -170.509449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.404503 (E_RNA)
where:
Base-Base interactions energy: -108.568
where: short stacking energy: -55.339
Base-Backbone interact. energy: -0.024
local terms energy: -68.218163
where:
bonds (distance) C4'-P energy: -9.722
bonds (distance) P-C4' energy: -12.351
flat angles C4'-P-C4' energy: -14.546
flat angles P-C4'-P energy: -14.040
tors. eta vs tors. theta energy: -17.559
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -97.155484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.832022 (E_RNA)
where:
Base-Base interactions energy: -55.949
where: short stacking energy: -23.621
Base-Backbone interact. energy: 0.459
local terms energy: -46.342263
where:
bonds (distance) C4'-P energy: -7.855
bonds (distance) P-C4' energy: -14.107
flat angles C4'-P-C4' energy: -11.777
flat angles P-C4'-P energy: -8.040
tors. eta vs tors. theta energy: -4.564
Dist. restrs. and SS energy: 4.677 (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: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -223.806303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.806303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.973030 (E_RNA)
where:
Base-Base interactions energy: -150.186
where: short stacking energy: -64.856
Base-Backbone interact. energy: -0.111
local terms energy: -74.324217
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -13.740
flat angles P-C4'-P energy: -8.358
tors. eta vs tors. theta energy: -17.609
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -198.865159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.192741 (E_RNA)
where:
Base-Base interactions energy: -127.454
where: short stacking energy: -46.742
Base-Backbone interact. energy: 1.719
local terms energy: -73.458394
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -15.077
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -8.661
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -214.853232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.853232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.789673 (E_RNA)
where:
Base-Base interactions energy: -147.578
where: short stacking energy: -64.713
Base-Backbone interact. energy: -0.723
local terms energy: -72.625615
where:
bonds (distance) C4'-P energy: -11.329
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -12.202
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -14.956
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -209.427336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.427336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.556440 (E_RNA)
where:
Base-Base interactions energy: -141.640
where: short stacking energy: -51.761
Base-Backbone interact. energy: -0.051
local terms energy: -69.239663
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -12.102
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -194.896968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.077802 (E_RNA)
where:
Base-Base interactions energy: -132.580
where: short stacking energy: -54.931
Base-Backbone interact. energy: -0.096
local terms energy: -67.402078
where:
bonds (distance) C4'-P energy: -12.793
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -12.449
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: 5.181 (S_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: 256
Temperature: 1.221429
Total energy: -150.391054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.391054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.212060 (E_RNA)
where:
Base-Base interactions energy: -98.448
where: short stacking energy: -36.346
Base-Backbone interact. energy: -0.515
local terms energy: -58.249521
where:
bonds (distance) C4'-P energy: -10.773
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -6.520
tors. eta vs tors. theta energy: -6.941
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: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -126.514555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.279029 (E_RNA)
where:
Base-Base interactions energy: -83.026
where: short stacking energy: -30.334
Base-Backbone interact. energy: -0.328
local terms energy: -49.924423
where:
bonds (distance) C4'-P energy: -11.543
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -5.368
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -7.839
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -135.105006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.350260 (E_RNA)
where:
Base-Base interactions energy: -90.686
where: short stacking energy: -42.794
Base-Backbone interact. energy: -0.201
local terms energy: -51.730447
where:
bonds (distance) C4'-P energy: -12.315
bonds (distance) P-C4' energy: -11.899
flat angles C4'-P-C4' energy: -11.827
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -8.666
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -219.836040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.836040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.439632 (E_RNA)
where:
Base-Base interactions energy: -140.434
where: short stacking energy: -57.920
Base-Backbone interact. energy: 0.099
local terms energy: -80.332898
where:
bonds (distance) C4'-P energy: -15.901
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -18.496
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -17.322
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -219.039131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.891465 (E_RNA)
where:
Base-Base interactions energy: -147.663
where: short stacking energy: -65.877
Base-Backbone interact. energy: -0.779
local terms energy: -73.893567
where:
bonds (distance) C4'-P energy: -9.503
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -18.395
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -200.628179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.628179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.003856 (E_RNA)
where:
Base-Base interactions energy: -134.529
where: short stacking energy: -46.609
Base-Backbone interact. energy: -1.004
local terms energy: -65.471297
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -5.376
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -217.860481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.860481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.213118 (E_RNA)
where:
Base-Base interactions energy: -151.345
where: short stacking energy: -71.121
Base-Backbone interact. energy: -0.106
local terms energy: -68.472463
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -15.472
flat angles C4'-P-C4' energy: -14.174
flat angles P-C4'-P energy: -7.186
tors. eta vs tors. theta energy: -18.345
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -185.281686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.281686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.178066 (E_RNA)
where:
Base-Base interactions energy: -125.762
where: short stacking energy: -49.347
Base-Backbone interact. energy: -0.720
local terms energy: -61.695957
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -11.346
flat angles C4'-P-C4' energy: -12.148
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -15.962
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -159.588207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.536146 (E_RNA)
where:
Base-Base interactions energy: -105.053
where: short stacking energy: -43.055
Base-Backbone interact. energy: -0.502
local terms energy: -58.980756
where:
bonds (distance) C4'-P energy: -11.499
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -12.403
flat angles P-C4'-P energy: -11.543
tors. eta vs tors. theta energy: -10.417
Dist. restrs. and SS energy: 4.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -177.618667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.618667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.865582 (E_RNA)
where:
Base-Base interactions energy: -116.843
where: short stacking energy: -43.974
Base-Backbone interact. energy: -0.168
local terms energy: -63.854640
where:
bonds (distance) C4'-P energy: -17.292
bonds (distance) P-C4' energy: -8.878
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -13.369
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -133.697660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.697660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.904113 (E_RNA)
where:
Base-Base interactions energy: -84.477
where: short stacking energy: -35.069
Base-Backbone interact. energy: 0.469
local terms energy: -54.984432
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -9.152
flat angles P-C4'-P energy: -7.025
tors. eta vs tors. theta energy: -7.886
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -226.144710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.144710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.420984 (E_RNA)
where:
Base-Base interactions energy: -152.448
where: short stacking energy: -67.034
Base-Backbone interact. energy: -0.455
local terms energy: -78.662523
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -14.595
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -17.923
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -224.147850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.147850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.397881 (E_RNA)
where:
Base-Base interactions energy: -147.667
where: short stacking energy: -60.959
Base-Backbone interact. energy: -0.447
local terms energy: -76.284287
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -14.683
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -214.430983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.601888 (E_RNA)
where:
Base-Base interactions energy: -139.438
where: short stacking energy: -59.870
Base-Backbone interact. energy: 0.750
local terms energy: -76.230119
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -17.107
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -190.894300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.147356 (E_RNA)
where:
Base-Base interactions energy: -125.246
where: short stacking energy: -44.277
Base-Backbone interact. energy: -1.178
local terms energy: -64.723814
where:
bonds (distance) C4'-P energy: -18.323
bonds (distance) P-C4' energy: -16.306
flat angles C4'-P-C4' energy: -10.604
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -7.548
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -187.903268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.655127 (E_RNA)
where:
Base-Base interactions energy: -127.380
where: short stacking energy: -54.064
Base-Backbone interact. energy: -0.683
local terms energy: -66.591777
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -7.059
tors. eta vs tors. theta energy: -13.267
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -163.275641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.275641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.888586 (E_RNA)
where:
Base-Base interactions energy: -108.157
where: short stacking energy: -27.715
Base-Backbone interact. energy: -0.209
local terms energy: -58.522976
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -10.010
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -4.955
Dist. restrs. and SS energy: 3.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -161.061143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.862867 (E_RNA)
where:
Base-Base interactions energy: -112.602
where: short stacking energy: -43.396
Base-Backbone interact. energy: 2.281
local terms energy: -56.542006
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -13.792
flat angles C4'-P-C4' energy: -12.245
flat angles P-C4'-P energy: -7.909
tors. eta vs tors. theta energy: -6.155
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -142.251151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.251151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.085620 (E_RNA)
where:
Base-Base interactions energy: -85.426
where: short stacking energy: -34.046
Base-Backbone interact. energy: -0.136
local terms energy: -60.523784
where:
bonds (distance) C4'-P energy: -13.652
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -4.321
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -218.750635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.750635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.052047 (E_RNA)
where:
Base-Base interactions energy: -138.159
where: short stacking energy: -57.179
Base-Backbone interact. energy: -0.584
local terms energy: -80.309164
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -16.146
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -17.041
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -211.115651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.115651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.323545 (E_RNA)
where:
Base-Base interactions energy: -133.890
where: short stacking energy: -51.458
Base-Backbone interact. energy: 0.731
local terms energy: -78.480145
where:
bonds (distance) C4'-P energy: -10.195
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -20.056
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -214.998251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.998251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.235053 (E_RNA)
where:
Base-Base interactions energy: -148.189
where: short stacking energy: -58.392
Base-Backbone interact. energy: -0.248
local terms energy: -68.497496
where:
bonds (distance) C4'-P energy: -8.882
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -9.014
tors. eta vs tors. theta energy: -14.809
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -198.764380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.764380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.295579 (E_RNA)
where:
Base-Base interactions energy: -134.003
where: short stacking energy: -52.932
Base-Backbone interact. energy: -0.930
local terms energy: -64.811266
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -5.294
tors. eta vs tors. theta energy: -11.506
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -167.001590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.001590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.966328 (E_RNA)
where:
Base-Base interactions energy: -102.197
where: short stacking energy: -40.446
Base-Backbone interact. energy: -0.636
local terms energy: -69.521962
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -11.226
Dist. restrs. and SS energy: 4.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -147.349896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.349896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.555660 (E_RNA)
where:
Base-Base interactions energy: -102.877
where: short stacking energy: -39.415
Base-Backbone interact. energy: -0.464
local terms energy: -49.214707
where:
bonds (distance) C4'-P energy: -9.602
bonds (distance) P-C4' energy: -10.659
flat angles C4'-P-C4' energy: -15.142
flat angles P-C4'-P energy: -6.363
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -144.156753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.396596 (E_RNA)
where:
Base-Base interactions energy: -91.798
where: short stacking energy: -39.199
Base-Backbone interact. energy: -0.560
local terms energy: -56.038240
where:
bonds (distance) C4'-P energy: -14.497
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -10.483
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -9.440
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: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -132.367814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.367814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.353849 (E_RNA)
where:
Base-Base interactions energy: -89.503
where: short stacking energy: -38.419
Base-Backbone interact. energy: -0.201
local terms energy: -48.276343
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -16.636
flat angles P-C4'-P energy: -5.488
tors. eta vs tors. theta energy: -5.869
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -231.600975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.051919 (E_RNA)
where:
Base-Base interactions energy: -155.340
where: short stacking energy: -66.691
Base-Backbone interact. energy: -0.145
local terms energy: -77.364115
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -15.878
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -217.906728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.906728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.418164 (E_RNA)
where:
Base-Base interactions energy: -145.336
where: short stacking energy: -59.165
Base-Backbone interact. energy: -0.835
local terms energy: -72.403659
where:
bonds (distance) C4'-P energy: -11.776
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -16.958
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -195.272830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.509775 (E_RNA)
where:
Base-Base interactions energy: -136.230
where: short stacking energy: -46.747
Base-Backbone interact. energy: -0.023
local terms energy: -59.257136
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -9.815
tors. eta vs tors. theta energy: -10.328
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -213.840910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.840910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.882496 (E_RNA)
where:
Base-Base interactions energy: -149.405
where: short stacking energy: -62.562
Base-Backbone interact. energy: -0.040
local terms energy: -64.854163
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -11.817
flat angles C4'-P-C4' energy: -11.698
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -12.150
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -172.405450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.154017 (E_RNA)
where:
Base-Base interactions energy: -113.402
where: short stacking energy: -55.841
Base-Backbone interact. energy: -0.511
local terms energy: -62.240815
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -11.069
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -11.872
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -152.917128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.917128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.755271 (E_RNA)
where:
Base-Base interactions energy: -106.918
where: short stacking energy: -36.222
Base-Backbone interact. energy: -0.718
local terms energy: -50.118697
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -6.217
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 4.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -156.558099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.214565 (E_RNA)
where:
Base-Base interactions energy: -100.364
where: short stacking energy: -48.230
Base-Backbone interact. energy: -0.177
local terms energy: -60.056655
where:
bonds (distance) C4'-P energy: -9.504
bonds (distance) P-C4' energy: -16.946
flat angles C4'-P-C4' energy: -9.094
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -11.613
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -155.906897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.906897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.918142 (E_RNA)
where:
Base-Base interactions energy: -104.924
where: short stacking energy: -50.898
Base-Backbone interact. energy: -0.968
local terms energy: -57.026735
where:
bonds (distance) C4'-P energy: -12.405
bonds (distance) P-C4' energy: -10.099
flat angles C4'-P-C4' energy: -14.677
flat angles P-C4'-P energy: -8.777
tors. eta vs tors. theta energy: -11.069
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -212.338707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.338707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.594449 (E_RNA)
where:
Base-Base interactions energy: -134.514
where: short stacking energy: -48.290
Base-Backbone interact. energy: -0.658
local terms energy: -77.742155
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -15.647
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -215.283061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.349975 (E_RNA)
where:
Base-Base interactions energy: -146.176
where: short stacking energy: -49.697
Base-Backbone interact. energy: -1.129
local terms energy: -68.044725
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -13.332
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -13.720
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -207.493026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.493026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.730107 (E_RNA)
where:
Base-Base interactions energy: -138.530
where: short stacking energy: -56.577
Base-Backbone interact. energy: -0.562
local terms energy: -68.638673
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -15.885
flat angles P-C4'-P energy: -7.654
tors. eta vs tors. theta energy: -14.614
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -163.503550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.503550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.412526 (E_RNA)
where:
Base-Base interactions energy: -105.679
where: short stacking energy: -30.435
Base-Backbone interact. energy: -0.581
local terms energy: -61.152458
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -13.564
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -7.824
tors. eta vs tors. theta energy: -2.154
Dist. restrs. and SS energy: 3.909 (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: 5
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -198.731412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.731412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.144588 (E_RNA)
where:
Base-Base interactions energy: -126.846
where: short stacking energy: -46.813
Base-Backbone interact. energy: -0.107
local terms energy: -72.375668
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -10.164
tors. eta vs tors. theta energy: -9.224
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -174.928506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.928506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.521449 (E_RNA)
where:
Base-Base interactions energy: -109.308
where: short stacking energy: -42.620
Base-Backbone interact. energy: -0.005
local terms energy: -67.209073
where:
bonds (distance) C4'-P energy: -11.547
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -14.073
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -12.991
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -144.085032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.796753 (E_RNA)
where:
Base-Base interactions energy: -99.944
where: short stacking energy: -35.451
Base-Backbone interact. energy: -0.180
local terms energy: -50.673328
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -13.854
flat angles C4'-P-C4' energy: -11.101
flat angles P-C4'-P energy: -7.413
tors. eta vs tors. theta energy: -5.019
Dist. restrs. and SS energy: 6.712 (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: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -163.847395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.847395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.785085 (E_RNA)
where:
Base-Base interactions energy: -104.426
where: short stacking energy: -45.105
Base-Backbone interact. energy: -1.004
local terms energy: -61.354501
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -13.592
flat angles C4'-P-C4' energy: -12.927
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -9.352
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -231.863667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.377191 (E_RNA)
where:
Base-Base interactions energy: -153.325
where: short stacking energy: -64.684
Base-Backbone interact. energy: -0.382
local terms energy: -78.670591
where:
bonds (distance) C4'-P energy: -15.111
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -16.621
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -18.876
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -214.790812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.790812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.000051 (E_RNA)
where:
Base-Base interactions energy: -145.077
where: short stacking energy: -57.928
Base-Backbone interact. energy: -1.595
local terms energy: -68.328176
where:
bonds (distance) C4'-P energy: -11.640
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -17.464
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -11.486
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -200.374802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.838413 (E_RNA)
where:
Base-Base interactions energy: -146.825
where: short stacking energy: -54.425
Base-Backbone interact. energy: -0.444
local terms energy: -54.866381
where:
bonds (distance) C4'-P energy: -12.117
bonds (distance) P-C4' energy: -13.006
flat angles C4'-P-C4' energy: -8.971
flat angles P-C4'-P energy: -9.372
tors. eta vs tors. theta energy: -11.400
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -170.677341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.677341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.840632 (E_RNA)
where:
Base-Base interactions energy: -113.547
where: short stacking energy: -34.377
Base-Backbone interact. energy: -0.272
local terms energy: -60.021778
where:
bonds (distance) C4'-P energy: -18.239
bonds (distance) P-C4' energy: -12.454
flat angles C4'-P-C4' energy: -9.818
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -7.027
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: 5, replica: 5
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -211.858351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.858351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.873383 (E_RNA)
where:
Base-Base interactions energy: -144.650
where: short stacking energy: -62.425
Base-Backbone interact. energy: -0.105
local terms energy: -70.384524
where:
bonds (distance) C4'-P energy: -11.699
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -15.301
flat angles P-C4'-P energy: -8.345
tors. eta vs tors. theta energy: -18.425
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -188.590813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.590813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.384704 (E_RNA)
where:
Base-Base interactions energy: -127.822
where: short stacking energy: -53.727
Base-Backbone interact. energy: -0.064
local terms energy: -65.934065
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -10.873
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -14.454
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -157.663599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.663599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.767499 (E_RNA)
where:
Base-Base interactions energy: -96.318
where: short stacking energy: -30.523
Base-Backbone interact. energy: 0.029
local terms energy: -63.478039
where:
bonds (distance) C4'-P energy: -14.066
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -7.480
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: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -141.160993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.938026 (E_RNA)
where:
Base-Base interactions energy: -93.628
where: short stacking energy: -42.648
Base-Backbone interact. energy: -0.200
local terms energy: -52.734612
where:
bonds (distance) C4'-P energy: -9.205
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -7.746
flat angles P-C4'-P energy: -7.124
tors. eta vs tors. theta energy: -8.864
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -234.960130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.960130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.002880 (E_RNA)
where:
Base-Base interactions energy: -158.228
where: short stacking energy: -68.262
Base-Backbone interact. energy: -0.163
local terms energy: -76.611893
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -16.649
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -17.697
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -219.818662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.030780 (E_RNA)
where:
Base-Base interactions energy: -140.041
where: short stacking energy: -51.715
Base-Backbone interact. energy: -0.202
local terms energy: -79.787558
where:
bonds (distance) C4'-P energy: -20.135
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -12.000
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -213.090707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.090707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.912635 (E_RNA)
where:
Base-Base interactions energy: -137.988
where: short stacking energy: -56.944
Base-Backbone interact. energy: -1.535
local terms energy: -74.721622
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -17.082
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -211.030275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.030275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.260707 (E_RNA)
where:
Base-Base interactions energy: -140.743
where: short stacking energy: -60.810
Base-Backbone interact. energy: -0.167
local terms energy: -71.657397
where:
bonds (distance) C4'-P energy: -11.191
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -15.237
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -160.108834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.108834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.000671 (E_RNA)
where:
Base-Base interactions energy: -110.618
where: short stacking energy: -38.494
Base-Backbone interact. energy: -0.061
local terms energy: -55.322261
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -16.334
flat angles C4'-P-C4' energy: -9.154
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -7.684
Dist. restrs. and SS energy: 5.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -160.087159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.087159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.632805 (E_RNA)
where:
Base-Base interactions energy: -104.153
where: short stacking energy: -41.133
Base-Backbone interact. energy: -0.367
local terms energy: -59.746458
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -13.588
flat angles C4'-P-C4' energy: -9.835
flat angles P-C4'-P energy: -12.565
tors. eta vs tors. theta energy: -9.611
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -169.657739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.657739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.239436 (E_RNA)
where:
Base-Base interactions energy: -124.015
where: short stacking energy: -61.147
Base-Backbone interact. energy: -0.785
local terms energy: -49.439183
where:
bonds (distance) C4'-P energy: -7.020
bonds (distance) P-C4' energy: 0.198
flat angles C4'-P-C4' energy: -18.711
flat angles P-C4'-P energy: -10.704
tors. eta vs tors. theta energy: -13.202
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -155.939288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.939288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.328496 (E_RNA)
where:
Base-Base interactions energy: -113.345
where: short stacking energy: -43.116
Base-Backbone interact. energy: -0.194
local terms energy: -51.297410
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -11.159
flat angles C4'-P-C4' energy: -14.092
flat angles P-C4'-P energy: -2.291
tors. eta vs tors. theta energy: -9.536
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -210.856083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.856083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.125572 (E_RNA)
where:
Base-Base interactions energy: -142.366
where: short stacking energy: -55.922
Base-Backbone interact. energy: 0.525
local terms energy: -69.284482
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -11.869
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -14.661
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -224.246301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.430622 (E_RNA)
where:
Base-Base interactions energy: -147.523
where: short stacking energy: -67.566
Base-Backbone interact. energy: -0.513
local terms energy: -76.420541
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -16.946
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -212.581067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.394316 (E_RNA)
where:
Base-Base interactions energy: -142.267
where: short stacking energy: -54.349
Base-Backbone interact. energy: -0.040
local terms energy: -72.027866
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -11.097
tors. eta vs tors. theta energy: -11.315
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -195.985602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.985602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.224421 (E_RNA)
where:
Base-Base interactions energy: -126.872
where: short stacking energy: -42.788
Base-Backbone interact. energy: -0.874
local terms energy: -69.044171
where:
bonds (distance) C4'-P energy: -10.522
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -7.757
tors. eta vs tors. theta energy: -14.890
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -168.944741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.944741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.013762 (E_RNA)
where:
Base-Base interactions energy: -110.116
where: short stacking energy: -43.857
Base-Backbone interact. energy: -0.791
local terms energy: -61.899094
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -12.403
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -8.535
tors. eta vs tors. theta energy: -10.297
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -156.523529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.523529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.305035 (E_RNA)
where:
Base-Base interactions energy: -102.556
where: short stacking energy: -27.350
Base-Backbone interact. energy: -0.346
local terms energy: -57.402441
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -8.980
flat angles P-C4'-P energy: -8.343
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -151.029125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.752724 (E_RNA)
where:
Base-Base interactions energy: -99.459
where: short stacking energy: -34.618
Base-Backbone interact. energy: -0.672
local terms energy: -52.621636
where:
bonds (distance) C4'-P energy: -10.780
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -11.195
flat angles P-C4'-P energy: -5.705
tors. eta vs tors. theta energy: -10.671
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: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -148.371648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.715140 (E_RNA)
where:
Base-Base interactions energy: -96.221
where: short stacking energy: -27.469
Base-Backbone interact. energy: -0.471
local terms energy: -61.385414
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -15.112
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 9.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -216.493669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.493669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.078270 (E_RNA)
where:
Base-Base interactions energy: -142.907
where: short stacking energy: -55.059
Base-Backbone interact. energy: -0.895
local terms energy: -73.276296
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -11.546
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: 5
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -218.250307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.250307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.760962 (E_RNA)
where:
Base-Base interactions energy: -138.980
where: short stacking energy: -67.395
Base-Backbone interact. energy: -0.251
local terms energy: -79.530327
where:
bonds (distance) C4'-P energy: -18.538
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -19.217
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -16.230
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: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -218.289313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.289313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.327369 (E_RNA)
where:
Base-Base interactions energy: -144.567
where: short stacking energy: -66.542
Base-Backbone interact. energy: -0.131
local terms energy: -74.629815
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -15.531
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -15.095
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -198.326984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.471403 (E_RNA)
where:
Base-Base interactions energy: -128.468
where: short stacking energy: -46.224
Base-Backbone interact. energy: 0.406
local terms energy: -70.409234
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -10.704
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -170.896653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.896653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.506609 (E_RNA)
where:
Base-Base interactions energy: -110.731
where: short stacking energy: -44.273
Base-Backbone interact. energy: 0.155
local terms energy: -66.940527
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -5.646
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -15.123
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -145.837652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.837652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.824035 (E_RNA)
where:
Base-Base interactions energy: -91.244
where: short stacking energy: -44.058
Base-Backbone interact. energy: -0.334
local terms energy: -59.480559
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -7.758
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -11.147
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -146.279540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.279540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.403945 (E_RNA)
where:
Base-Base interactions energy: -97.872
where: short stacking energy: -35.907
Base-Backbone interact. energy: -0.307
local terms energy: -52.225276
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -11.302
flat angles C4'-P-C4' energy: -8.825
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -9.246
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -149.455186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.455186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.249325 (E_RNA)
where:
Base-Base interactions energy: -94.759
where: short stacking energy: -28.318
Base-Backbone interact. energy: 0.508
local terms energy: -61.215130
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -9.288
flat angles P-C4'-P energy: -5.626
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -234.395453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.503898 (E_RNA)
where:
Base-Base interactions energy: -152.025
where: short stacking energy: -66.769
Base-Backbone interact. energy: 2.122
local terms energy: -84.600317
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -15.617
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -210.943907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.943907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.069679 (E_RNA)
where:
Base-Base interactions energy: -132.215
where: short stacking energy: -50.344
Base-Backbone interact. energy: -0.291
local terms energy: -78.812771
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -15.123
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -214.483113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.483113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.128971 (E_RNA)
where:
Base-Base interactions energy: -140.302
where: short stacking energy: -60.452
Base-Backbone interact. energy: 0.181
local terms energy: -75.007636
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -14.090
flat angles C4'-P-C4' energy: -16.385
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -15.706
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: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -208.099439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.099439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.627262 (E_RNA)
where:
Base-Base interactions energy: -133.253
where: short stacking energy: -52.324
Base-Backbone interact. energy: -0.424
local terms energy: -76.566890
where:
bonds (distance) C4'-P energy: -8.941
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -17.321
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -170.844436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.844436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.390132 (E_RNA)
where:
Base-Base interactions energy: -104.558
where: short stacking energy: -47.044
Base-Backbone interact. energy: -0.563
local terms energy: -68.268307
where:
bonds (distance) C4'-P energy: -14.527
bonds (distance) P-C4' energy: -13.415
flat angles C4'-P-C4' energy: -13.631
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -14.787
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -190.416335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.416335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.288600 (E_RNA)
where:
Base-Base interactions energy: -121.965
where: short stacking energy: -60.277
Base-Backbone interact. energy: -0.154
local terms energy: -72.050736
where:
bonds (distance) C4'-P energy: -13.099
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -148.628584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.628584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.987106 (E_RNA)
where:
Base-Base interactions energy: -87.259
where: short stacking energy: -32.384
Base-Backbone interact. energy: 0.968
local terms energy: -65.028258
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -12.769
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -9.088
Dist. restrs. and SS energy: 2.359 (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: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -138.529283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.529283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.586060 (E_RNA)
where:
Base-Base interactions energy: -87.394
where: short stacking energy: -32.731
Base-Backbone interact. energy: -0.684
local terms energy: -55.702444
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -12.797
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -8.090
tors. eta vs tors. theta energy: -6.474
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -233.800607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.377170 (E_RNA)
where:
Base-Base interactions energy: -158.354
where: short stacking energy: -66.397
Base-Backbone interact. energy: -0.287
local terms energy: -75.736481
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -13.762
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -221.841563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.841563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.930342 (E_RNA)
where:
Base-Base interactions energy: -150.641
where: short stacking energy: -57.740
Base-Backbone interact. energy: -1.724
local terms energy: -69.564658
where:
bonds (distance) C4'-P energy: -12.065
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -15.334
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -213.889185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.889185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.151783 (E_RNA)
where:
Base-Base interactions energy: -146.993
where: short stacking energy: -57.966
Base-Backbone interact. energy: -0.696
local terms energy: -66.762297
where:
bonds (distance) C4'-P energy: -11.407
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -209.695544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.695544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.730121 (E_RNA)
where:
Base-Base interactions energy: -131.629
where: short stacking energy: -50.402
Base-Backbone interact. energy: -0.122
local terms energy: -81.103745
where:
bonds (distance) C4'-P energy: -18.229
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -170.589101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.978994 (E_RNA)
where:
Base-Base interactions energy: -99.246
where: short stacking energy: -39.996
Base-Backbone interact. energy: -1.760
local terms energy: -71.972391
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -7.579
tors. eta vs tors. theta energy: -15.240
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: 2
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -181.408820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.557476 (E_RNA)
where:
Base-Base interactions energy: -124.291
where: short stacking energy: -49.896
Base-Backbone interact. energy: -0.543
local terms energy: -62.064456
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -11.376
flat angles C4'-P-C4' energy: -15.155
flat angles P-C4'-P energy: -5.280
tors. eta vs tors. theta energy: -15.262
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.341 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -141.001859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.207526 (E_RNA)
where:
Base-Base interactions energy: -90.643
where: short stacking energy: -39.900
Base-Backbone interact. energy: -0.047
local terms energy: -58.114277
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -11.733
flat angles C4'-P-C4' energy: -12.863
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -4.265
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -145.834662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.387680 (E_RNA)
where:
Base-Base interactions energy: -106.910
where: short stacking energy: -31.649
Base-Backbone interact. energy: -0.086
local terms energy: -42.390940
where:
bonds (distance) C4'-P energy: -8.100
bonds (distance) P-C4' energy: -8.365
flat angles C4'-P-C4' energy: -11.741
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -6.042
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -225.294411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.294411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.353640 (E_RNA)
where:
Base-Base interactions energy: -143.977
where: short stacking energy: -52.899
Base-Backbone interact. energy: -1.649
local terms energy: -79.727216
where:
bonds (distance) C4'-P energy: -15.446
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -14.593
tors. eta vs tors. theta energy: -12.190
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -227.865162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.865162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.897882 (E_RNA)
where:
Base-Base interactions energy: -149.925
where: short stacking energy: -63.024
Base-Backbone interact. energy: -0.311
local terms energy: -77.670098
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -16.341
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -218.908769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.561963 (E_RNA)
where:
Base-Base interactions energy: -152.118
where: short stacking energy: -60.072
Base-Backbone interact. energy: -0.261
local terms energy: -67.788671
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -11.618
flat angles C4'-P-C4' energy: -10.511
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: -18.998
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -198.369069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.369069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.550873 (E_RNA)
where:
Base-Base interactions energy: -134.921
where: short stacking energy: -52.725
Base-Backbone interact. energy: -1.133
local terms energy: -63.774186
where:
bonds (distance) C4'-P energy: -12.865
bonds (distance) P-C4' energy: -15.186
flat angles C4'-P-C4' energy: -12.773
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -11.698
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -184.499180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.531726 (E_RNA)
where:
Base-Base interactions energy: -131.379
where: short stacking energy: -48.572
Base-Backbone interact. energy: -0.295
local terms energy: -53.986219
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -4.918
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -10.768
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -180.387378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.387378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.255712 (E_RNA)
where:
Base-Base interactions energy: -128.854
where: short stacking energy: -43.439
Base-Backbone interact. energy: -0.689
local terms energy: -51.713180
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -11.624
flat angles C4'-P-C4' energy: -11.168
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -8.126
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: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -168.370196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.370196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.200077 (E_RNA)
where:
Base-Base interactions energy: -122.906
where: short stacking energy: -40.751
Base-Backbone interact. energy: -0.345
local terms energy: -46.948466
where:
bonds (distance) C4'-P energy: -11.250
bonds (distance) P-C4' energy: -12.000
flat angles C4'-P-C4' energy: -12.597
flat angles P-C4'-P energy: -4.775
tors. eta vs tors. theta energy: -6.326
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: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -149.685262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.685262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.447666 (E_RNA)
where:
Base-Base interactions energy: -97.792
where: short stacking energy: -33.659
Base-Backbone interact. energy: -0.242
local terms energy: -58.570587
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -10.410
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -7.500
tors. eta vs tors. theta energy: -11.294
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -209.808507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.310264 (E_RNA)
where:
Base-Base interactions energy: -136.185
where: short stacking energy: -54.773
Base-Backbone interact. energy: -0.030
local terms energy: -74.095635
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -17.364
flat angles C4'-P-C4' energy: -19.799
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -13.934
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -223.384492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.762995 (E_RNA)
where:
Base-Base interactions energy: -151.668
where: short stacking energy: -60.673
Base-Backbone interact. energy: -0.044
local terms energy: -72.282912
where:
bonds (distance) C4'-P energy: -18.872
bonds (distance) P-C4' energy: -10.733
flat angles C4'-P-C4' energy: -11.688
flat angles P-C4'-P energy: -16.288
tors. eta vs tors. theta energy: -14.702
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -225.540258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.540258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.889878 (E_RNA)
where:
Base-Base interactions energy: -152.214
where: short stacking energy: -60.620
Base-Backbone interact. energy: -0.058
local terms energy: -73.617631
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -19.251
flat angles C4'-P-C4' energy: -12.033
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -203.969096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.969096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.139423 (E_RNA)
where:
Base-Base interactions energy: -129.253
where: short stacking energy: -53.352
Base-Backbone interact. energy: -0.277
local terms energy: -77.313424
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -12.649
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -15.686
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -205.769941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.125388 (E_RNA)
where:
Base-Base interactions energy: -138.707
where: short stacking energy: -57.066
Base-Backbone interact. energy: -1.044
local terms energy: -66.375014
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -6.169
flat angles P-C4'-P energy: -9.845
tors. eta vs tors. theta energy: -14.590
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: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -172.732901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.061025 (E_RNA)
where:
Base-Base interactions energy: -112.189
where: short stacking energy: -29.090
Base-Backbone interact. energy: -0.360
local terms energy: -62.511936
where:
bonds (distance) C4'-P energy: -14.026
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -12.011
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -8.049
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: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -161.692834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.196499 (E_RNA)
where:
Base-Base interactions energy: -114.297
where: short stacking energy: -35.946
Base-Backbone interact. energy: -0.491
local terms energy: -47.408832
where:
bonds (distance) C4'-P energy: -8.695
bonds (distance) P-C4' energy: -10.120
flat angles C4'-P-C4' energy: -8.411
flat angles P-C4'-P energy: -13.025
tors. eta vs tors. theta energy: -7.158
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -140.631647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.631647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.055072 (E_RNA)
where:
Base-Base interactions energy: -97.598
where: short stacking energy: -37.121
Base-Backbone interact. energy: -0.161
local terms energy: -48.353567
where:
bonds (distance) C4'-P energy: -7.069
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -9.302
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -10.099
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -226.434464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.529758 (E_RNA)
where:
Base-Base interactions energy: -152.303
where: short stacking energy: -62.711
Base-Backbone interact. energy: -0.565
local terms energy: -73.662408
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -10.600
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -14.311
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -212.890763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.598116 (E_RNA)
where:
Base-Base interactions energy: -139.917
where: short stacking energy: -53.253
Base-Backbone interact. energy: -1.392
local terms energy: -72.289325
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -13.585
flat angles P-C4'-P energy: -11.910
tors. eta vs tors. theta energy: -14.603
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -229.237047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.237047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.381090 (E_RNA)
where:
Base-Base interactions energy: -156.132
where: short stacking energy: -68.245
Base-Backbone interact. energy: -0.160
local terms energy: -73.088780
where:
bonds (distance) C4'-P energy: -7.288
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -16.472
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -195.321474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.321474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.463282 (E_RNA)
where:
Base-Base interactions energy: -129.619
where: short stacking energy: -54.489
Base-Backbone interact. energy: 0.125
local terms energy: -69.102490
where:
bonds (distance) C4'-P energy: -11.803
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -14.355
flat angles P-C4'-P energy: -8.108
tors. eta vs tors. theta energy: -13.991
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -178.855817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.855817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.028659 (E_RNA)
where:
Base-Base interactions energy: -120.214
where: short stacking energy: -36.872
Base-Backbone interact. energy: -0.297
local terms energy: -60.583064
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -12.459
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -6.961
Dist. restrs. and SS energy: 2.173 (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: 4
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -178.669845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.669845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.859715 (E_RNA)
where:
Base-Base interactions energy: -120.866
where: short stacking energy: -42.770
Base-Backbone interact. energy: -0.242
local terms energy: -61.950559
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -10.657
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -10.494
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -151.332593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.332593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.457751 (E_RNA)
where:
Base-Base interactions energy: -103.239
where: short stacking energy: -35.358
Base-Backbone interact. energy: -0.196
local terms energy: -51.646555
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -7.581
flat angles P-C4'-P energy: -8.314
tors. eta vs tors. theta energy: -4.382
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -173.729536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.729536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.884789 (E_RNA)
where:
Base-Base interactions energy: -110.096
where: short stacking energy: -39.329
Base-Backbone interact. energy: -0.854
local terms energy: -62.934615
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -11.184
flat angles C4'-P-C4' energy: -10.510
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -223.344361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.666226 (E_RNA)
where:
Base-Base interactions energy: -150.268
where: short stacking energy: -62.134
Base-Backbone interact. energy: -0.070
local terms energy: -73.493062
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -12.796
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -224.725366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.725366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.804932 (E_RNA)
where:
Base-Base interactions energy: -154.219
where: short stacking energy: -64.020
Base-Backbone interact. energy: -0.412
local terms energy: -70.402313
where:
bonds (distance) C4'-P energy: -12.083
bonds (distance) P-C4' energy: -15.236
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -10.853
tors. eta vs tors. theta energy: -17.423
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -210.081803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.762543 (E_RNA)
where:
Base-Base interactions energy: -139.489
where: short stacking energy: -61.031
Base-Backbone interact. energy: 1.275
local terms energy: -72.547877
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -11.420
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -16.872
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -183.445602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.445602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.423795 (E_RNA)
where:
Base-Base interactions energy: -134.297
where: short stacking energy: -37.818
Base-Backbone interact. energy: 0.892
local terms energy: -52.126246
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -12.172
flat angles C4'-P-C4' energy: -12.066
flat angles P-C4'-P energy: -9.043
tors. eta vs tors. theta energy: -6.006
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -193.611139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.611139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.223135 (E_RNA)
where:
Base-Base interactions energy: -135.311
where: short stacking energy: -57.226
Base-Backbone interact. energy: -0.209
local terms energy: -62.262168
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -13.614
flat angles C4'-P-C4' energy: -12.266
flat angles P-C4'-P energy: -4.667
tors. eta vs tors. theta energy: -17.766
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -174.856960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.483940 (E_RNA)
where:
Base-Base interactions energy: -119.092
where: short stacking energy: -39.835
Base-Backbone interact. energy: -0.140
local terms energy: -56.762645
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -6.061
tors. eta vs tors. theta energy: -8.275
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -136.949807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.310029 (E_RNA)
where:
Base-Base interactions energy: -84.477
where: short stacking energy: -17.678
Base-Backbone interact. energy: -0.374
local terms energy: -55.459411
where:
bonds (distance) C4'-P energy: -14.982
bonds (distance) P-C4' energy: -12.860
flat angles C4'-P-C4' energy: -18.037
flat angles P-C4'-P energy: -5.491
tors. eta vs tors. theta energy: -4.090
Dist. restrs. and SS energy: 3.360 (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: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -179.056847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.522095 (E_RNA)
where:
Base-Base interactions energy: -120.723
where: short stacking energy: -48.008
Base-Backbone interact. energy: -1.070
local terms energy: -57.728584
where:
bonds (distance) C4'-P energy: -9.956
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -12.824
flat angles P-C4'-P energy: -6.010
tors. eta vs tors. theta energy: -13.030
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -247.241391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.241391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.277219 (E_RNA)
where:
Base-Base interactions energy: -160.317
where: short stacking energy: -70.419
Base-Backbone interact. energy: -0.312
local terms energy: -86.648208
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -19.436
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -211.664205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.664205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.878938 (E_RNA)
where:
Base-Base interactions energy: -138.536
where: short stacking energy: -60.560
Base-Backbone interact. energy: -0.072
local terms energy: -73.270413
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -207.829994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.829994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.786618 (E_RNA)
where:
Base-Base interactions energy: -132.091
where: short stacking energy: -45.370
Base-Backbone interact. energy: -0.908
local terms energy: -75.787576
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -13.191
tors. eta vs tors. theta energy: -15.841
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: 4, replica: 1
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -190.116753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.116753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.720196 (E_RNA)
where:
Base-Base interactions energy: -126.326
where: short stacking energy: -39.825
Base-Backbone interact. energy: -0.349
local terms energy: -66.307913
where:
bonds (distance) C4'-P energy: -12.917
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -12.661
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -11.303
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -186.607815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.607815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.844830 (E_RNA)
where:
Base-Base interactions energy: -118.217
where: short stacking energy: -35.889
Base-Backbone interact. energy: -1.038
local terms energy: -67.589469
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -9.792
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -176.224402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.224402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.600200 (E_RNA)
where:
Base-Base interactions energy: -121.630
where: short stacking energy: -51.663
Base-Backbone interact. energy: -0.357
local terms energy: -56.589785
where:
bonds (distance) C4'-P energy: -14.326
bonds (distance) P-C4' energy: -14.133
flat angles C4'-P-C4' energy: -13.823
flat angles P-C4'-P energy: -4.015
tors. eta vs tors. theta energy: -10.293
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -186.814372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.814372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.450694 (E_RNA)
where:
Base-Base interactions energy: -128.471
where: short stacking energy: -50.867
Base-Backbone interact. energy: -0.510
local terms energy: -58.469757
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -12.093
flat angles C4'-P-C4' energy: -12.620
flat angles P-C4'-P energy: -1.908
tors. eta vs tors. theta energy: -12.576
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -161.692282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.913409 (E_RNA)
where:
Base-Base interactions energy: -108.405
where: short stacking energy: -34.980
Base-Backbone interact. energy: -0.100
local terms energy: -59.047256
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -7.764
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -3.860
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -237.646581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.646581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.866919 (E_RNA)
where:
Base-Base interactions energy: -154.359
where: short stacking energy: -64.703
Base-Backbone interact. energy: -0.407
local terms energy: -83.156182
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -18.661
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -221.656186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.656186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.861317 (E_RNA)
where:
Base-Base interactions energy: -151.755
where: short stacking energy: -66.148
Base-Backbone interact. energy: -0.014
local terms energy: -70.693739
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -11.958
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -15.765
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -192.703369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.703369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.001404 (E_RNA)
where:
Base-Base interactions energy: -128.492
where: short stacking energy: -47.739
Base-Backbone interact. energy: -1.000
local terms energy: -64.509408
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -17.025
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -11.374
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: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -177.152145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.152145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.346966 (E_RNA)
where:
Base-Base interactions energy: -121.150
where: short stacking energy: -36.885
Base-Backbone interact. energy: -0.353
local terms energy: -55.844503
where:
bonds (distance) C4'-P energy: -18.588
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -9.880
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -4.205
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -167.844001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.844001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.216766 (E_RNA)
where:
Base-Base interactions energy: -107.995
where: short stacking energy: -36.740
Base-Backbone interact. energy: -0.314
local terms energy: -62.907473
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -11.327
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -8.015
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -177.076443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.076443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.375765 (E_RNA)
where:
Base-Base interactions energy: -122.297
where: short stacking energy: -53.975
Base-Backbone interact. energy: -0.340
local terms energy: -58.094972
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -13.718
flat angles P-C4'-P energy: -7.050
tors. eta vs tors. theta energy: -8.720
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -167.771565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.439704 (E_RNA)
where:
Base-Base interactions energy: -116.214
where: short stacking energy: -44.668
Base-Backbone interact. energy: -0.054
local terms energy: -52.171551
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -13.311
flat angles C4'-P-C4' energy: -9.792
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -10.487
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -142.971744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.379423 (E_RNA)
where:
Base-Base interactions energy: -95.580
where: short stacking energy: -33.831
Base-Backbone interact. energy: 1.632
local terms energy: -58.432063
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -4.628
tors. eta vs tors. theta energy: -5.256
Dist. restrs. and SS energy: 9.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -233.860084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.860084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.213632 (E_RNA)
where:
Base-Base interactions energy: -154.950
where: short stacking energy: -65.232
Base-Backbone interact. energy: -0.167
local terms energy: -79.300285
where:
bonds (distance) C4'-P energy: -15.168
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -14.495
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -19.911
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -223.296870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.296870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.523642 (E_RNA)
where:
Base-Base interactions energy: -149.312
where: short stacking energy: -59.085
Base-Backbone interact. energy: -0.413
local terms energy: -73.798026
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -17.060
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -216.129165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.358806 (E_RNA)
where:
Base-Base interactions energy: -141.172
where: short stacking energy: -59.071
Base-Backbone interact. energy: 0.198
local terms energy: -75.384854
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -15.672
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: 4, replica: 4
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -183.210686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.210686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.358122 (E_RNA)
where:
Base-Base interactions energy: -123.755
where: short stacking energy: -47.120
Base-Backbone interact. energy: -0.267
local terms energy: -59.336388
where:
bonds (distance) C4'-P energy: -13.714
bonds (distance) P-C4' energy: -10.698
flat angles C4'-P-C4' energy: -13.017
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -12.292
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -168.808715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.808715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.205618 (E_RNA)
where:
Base-Base interactions energy: -106.963
where: short stacking energy: -39.274
Base-Backbone interact. energy: -0.316
local terms energy: -66.454855
where:
bonds (distance) C4'-P energy: -14.737
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -9.133
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -173.333439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.333439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.717604 (E_RNA)
where:
Base-Base interactions energy: -107.995
where: short stacking energy: -41.537
Base-Backbone interact. energy: 0.103
local terms energy: -66.825770
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -15.058
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -7.896
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: 274
Temperature: 1.285714
Total energy: -161.414328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.414328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.773397 (E_RNA)
where:
Base-Base interactions energy: -106.602
where: short stacking energy: -41.389
Base-Backbone interact. energy: -0.051
local terms energy: -57.119895
where:
bonds (distance) C4'-P energy: -8.965
bonds (distance) P-C4' energy: -15.025
flat angles C4'-P-C4' energy: -12.143
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -10.170
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: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -132.295078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.295078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.314809 (E_RNA)
where:
Base-Base interactions energy: -72.386
where: short stacking energy: -24.352
Base-Backbone interact. energy: -1.269
local terms energy: -64.659779
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -12.661
flat angles P-C4'-P energy: -12.303
tors. eta vs tors. theta energy: -7.433
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -232.932870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.932870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.227999 (E_RNA)
where:
Base-Base interactions energy: -152.567
where: short stacking energy: -65.725
Base-Backbone interact. energy: -0.034
local terms energy: -80.827272
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -15.573
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -19.429
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -221.538842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.538842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.656813 (E_RNA)
where:
Base-Base interactions energy: -143.891
where: short stacking energy: -50.074
Base-Backbone interact. energy: -0.423
local terms energy: -77.342296
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -9.813
tors. eta vs tors. theta energy: -15.264
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -230.480792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.480792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.678295 (E_RNA)
where:
Base-Base interactions energy: -148.202
where: short stacking energy: -66.280
Base-Backbone interact. energy: -0.330
local terms energy: -82.146689
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -8.079
tors. eta vs tors. theta energy: -20.857
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -190.761688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.761688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.861626 (E_RNA)
where:
Base-Base interactions energy: -134.759
where: short stacking energy: -47.541
Base-Backbone interact. energy: 2.368
local terms energy: -58.471348
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -12.591
flat angles C4'-P-C4' energy: -12.786
flat angles P-C4'-P energy: -7.930
tors. eta vs tors. theta energy: -9.303
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -175.489425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.489425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.032436 (E_RNA)
where:
Base-Base interactions energy: -125.894
where: short stacking energy: -46.513
Base-Backbone interact. energy: -0.285
local terms energy: -53.938704
where:
bonds (distance) C4'-P energy: -11.694
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -12.222
flat angles P-C4'-P energy: -3.747
tors. eta vs tors. theta energy: -9.226
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.085 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -172.140231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.140231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.983955 (E_RNA)
where:
Base-Base interactions energy: -115.320
where: short stacking energy: -46.727
Base-Backbone interact. energy: -0.196
local terms energy: -58.467414
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -14.624
flat angles C4'-P-C4' energy: -11.242
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -13.339
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: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -151.142952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.142952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.181359 (E_RNA)
where:
Base-Base interactions energy: -93.054
where: short stacking energy: -31.755
Base-Backbone interact. energy: -0.261
local terms energy: -65.756421
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -9.496
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -8.656
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -143.269601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.269601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.287493 (E_RNA)
where:
Base-Base interactions energy: -85.010
where: short stacking energy: -32.634
Base-Backbone interact. energy: -1.078
local terms energy: -61.200064
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -14.144
flat angles C4'-P-C4' energy: -7.464
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -7.037
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: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -237.594221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.594221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.648047 (E_RNA)
where:
Base-Base interactions energy: -159.858
where: short stacking energy: -70.137
Base-Backbone interact. energy: -0.102
local terms energy: -77.688441
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -14.392
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -18.580
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -209.347893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.347893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.711034 (E_RNA)
where:
Base-Base interactions energy: -135.940
where: short stacking energy: -49.639
Base-Backbone interact. energy: -1.669
local terms energy: -72.104289
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -16.057
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -11.896
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -230.239295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.438240 (E_RNA)
where:
Base-Base interactions energy: -153.110
where: short stacking energy: -58.136
Base-Backbone interact. energy: -0.329
local terms energy: -77.342638
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -15.399
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -16.087
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -201.020567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.020567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.293091 (E_RNA)
where:
Base-Base interactions energy: -133.188
where: short stacking energy: -50.979
Base-Backbone interact. energy: -0.583
local terms energy: -67.521848
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -11.412
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -188.019911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.771940 (E_RNA)
where:
Base-Base interactions energy: -125.614
where: short stacking energy: -52.499
Base-Backbone interact. energy: -0.262
local terms energy: -64.224516
where:
bonds (distance) C4'-P energy: -9.143
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -13.177
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -12.616
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -174.364133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.696676 (E_RNA)
where:
Base-Base interactions energy: -112.063
where: short stacking energy: -36.829
Base-Backbone interact. energy: -0.123
local terms energy: -65.776037
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -8.814
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -157.997302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.997302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.955624 (E_RNA)
where:
Base-Base interactions energy: -98.779
where: short stacking energy: -31.944
Base-Backbone interact. energy: -0.191
local terms energy: -64.985492
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -10.753
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -6.798
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -116.595082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.595082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.253305 (E_RNA)
where:
Base-Base interactions energy: -74.866
where: short stacking energy: -27.197
Base-Backbone interact. energy: -0.417
local terms energy: -48.840811
where:
bonds (distance) C4'-P energy: -6.731
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -7.488
tors. eta vs tors. theta energy: -4.966
Dist. restrs. and SS energy: 5.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -241.025509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.103433 (E_RNA)
where:
Base-Base interactions energy: -154.223
where: short stacking energy: -67.839
Base-Backbone interact. energy: -0.139
local terms energy: -88.632531
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -21.376
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -224.963498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.248550 (E_RNA)
where:
Base-Base interactions energy: -158.510
where: short stacking energy: -64.636
Base-Backbone interact. energy: -0.454
local terms energy: -66.284633
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -15.253
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -203.176794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.176794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.426199 (E_RNA)
where:
Base-Base interactions energy: -128.779
where: short stacking energy: -47.702
Base-Backbone interact. energy: -1.367
local terms energy: -73.612847
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -10.434
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -198.818642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.818642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.100937 (E_RNA)
where:
Base-Base interactions energy: -129.621
where: short stacking energy: -51.056
Base-Backbone interact. energy: -0.485
local terms energy: -70.661357
where:
bonds (distance) C4'-P energy: -11.989
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -13.331
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -200.964461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.964461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.242415 (E_RNA)
where:
Base-Base interactions energy: -126.187
where: short stacking energy: -50.058
Base-Backbone interact. energy: -0.637
local terms energy: -74.417815
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -18.392
flat angles C4'-P-C4' energy: -10.216
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -15.736
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -167.262284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.757308 (E_RNA)
where:
Base-Base interactions energy: -110.984
where: short stacking energy: -47.511
Base-Backbone interact. energy: -0.335
local terms energy: -64.438466
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -14.237
flat angles C4'-P-C4' energy: -10.491
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -13.598
Dist. restrs. and SS energy: 8.495 (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: 1
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -153.353784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.353784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.137287 (E_RNA)
where:
Base-Base interactions energy: -100.293
where: short stacking energy: -39.315
Base-Backbone interact. energy: -0.164
local terms energy: -59.074625
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -11.800
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -5.718
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -114.265689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.193142 (E_RNA)
where:
Base-Base interactions energy: -76.161
where: short stacking energy: -29.544
Base-Backbone interact. energy: -0.821
local terms energy: -45.210842
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -12.055
flat angles C4'-P-C4' energy: -10.626
flat angles P-C4'-P energy: -5.821
tors. eta vs tors. theta energy: -2.251
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -236.589472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.758676 (E_RNA)
where:
Base-Base interactions energy: -158.660
where: short stacking energy: -75.904
Base-Backbone interact. energy: -0.219
local terms energy: -78.364742
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -13.579
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: -22.256
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -225.971168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.971168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.186902 (E_RNA)
where:
Base-Base interactions energy: -150.573
where: short stacking energy: -64.539
Base-Backbone interact. energy: -0.302
local terms energy: -76.976861
where:
bonds (distance) C4'-P energy: -13.137
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -12.465
tors. eta vs tors. theta energy: -14.706
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -209.119760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.119760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.288455 (E_RNA)
where:
Base-Base interactions energy: -140.924
where: short stacking energy: -51.080
Base-Backbone interact. energy: -0.589
local terms energy: -68.920127
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -15.878
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -12.268
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -187.800531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.800531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.176529 (E_RNA)
where:
Base-Base interactions energy: -127.746
where: short stacking energy: -53.016
Base-Backbone interact. energy: 0.017
local terms energy: -62.446892
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -11.948
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: -13.146
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -178.176482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.176482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.241698 (E_RNA)
where:
Base-Base interactions energy: -114.148
where: short stacking energy: -37.324
Base-Backbone interact. energy: -0.613
local terms energy: -67.171504
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -11.992
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -197.738505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.738505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.256382 (E_RNA)
where:
Base-Base interactions energy: -130.767
where: short stacking energy: -46.543
Base-Backbone interact. energy: -0.791
local terms energy: -66.698333
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -14.036
flat angles C4'-P-C4' energy: -13.272
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -14.075
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -155.962677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.962677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.509969 (E_RNA)
where:
Base-Base interactions energy: -92.897
where: short stacking energy: -23.910
Base-Backbone interact. energy: -0.295
local terms energy: -66.318705
where:
bonds (distance) C4'-P energy: -18.083
bonds (distance) P-C4' energy: -13.825
flat angles C4'-P-C4' energy: -15.396
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -6.882
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -106.283353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.283353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.042145 (E_RNA)
where:
Base-Base interactions energy: -63.206
where: short stacking energy: -16.353
Base-Backbone interact. energy: -1.183
local terms energy: -50.652567
where:
bonds (distance) C4'-P energy: -15.909
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -11.331
flat angles P-C4'-P energy: -7.010
tors. eta vs tors. theta energy: 1.153
Dist. restrs. and SS energy: 8.759 (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: 8
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -233.169950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.311985 (E_RNA)
where:
Base-Base interactions energy: -159.475
where: short stacking energy: -70.511
Base-Backbone interact. energy: -0.110
local terms energy: -75.174559
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -10.065
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -19.827
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -226.170199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.531929 (E_RNA)
where:
Base-Base interactions energy: -148.286
where: short stacking energy: -63.472
Base-Backbone interact. energy: -0.192
local terms energy: -79.796848
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -16.441
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -16.129
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -215.790648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.790648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.905022 (E_RNA)
where:
Base-Base interactions energy: -146.995
where: short stacking energy: -58.773
Base-Backbone interact. energy: -0.740
local terms energy: -68.451446
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -6.303
tors. eta vs tors. theta energy: -14.299
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -188.494569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.549204 (E_RNA)
where:
Base-Base interactions energy: -131.459
where: short stacking energy: -48.429
Base-Backbone interact. energy: -0.241
local terms energy: -61.088510
where:
bonds (distance) C4'-P energy: -10.879
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -8.126
tors. eta vs tors. theta energy: -13.936
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -182.061564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.061564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.283918 (E_RNA)
where:
Base-Base interactions energy: -121.577
where: short stacking energy: -44.872
Base-Backbone interact. energy: -0.616
local terms energy: -60.091720
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -16.343
flat angles C4'-P-C4' energy: -10.359
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -11.580
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -191.405975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.539240 (E_RNA)
where:
Base-Base interactions energy: -127.077
where: short stacking energy: -48.326
Base-Backbone interact. energy: -0.438
local terms energy: -66.014016
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -17.994
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -11.474
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -147.359518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.359518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.871872 (E_RNA)
where:
Base-Base interactions energy: -93.733
where: short stacking energy: -28.807
Base-Backbone interact. energy: -0.267
local terms energy: -56.339770
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -12.295
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -6.251
tors. eta vs tors. theta energy: -3.810
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -132.771563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.623177 (E_RNA)
where:
Base-Base interactions energy: -82.982
where: short stacking energy: -28.213
Base-Backbone interact. energy: 1.647
local terms energy: -57.288712
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -12.545
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -5.171
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: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -238.518478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.561603 (E_RNA)
where:
Base-Base interactions energy: -160.425
where: short stacking energy: -72.985
Base-Backbone interact. energy: -0.190
local terms energy: -79.072436
where:
bonds (distance) C4'-P energy: -10.066
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -233.471853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.774836 (E_RNA)
where:
Base-Base interactions energy: -159.605
where: short stacking energy: -67.998
Base-Backbone interact. energy: -0.343
local terms energy: -74.119989
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -12.874
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -214.719200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.810466 (E_RNA)
where:
Base-Base interactions energy: -143.937
where: short stacking energy: -60.623
Base-Backbone interact. energy: -0.890
local terms energy: -70.431350
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -13.584
flat angles C4'-P-C4' energy: -14.661
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -14.958
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -187.687891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.908515 (E_RNA)
where:
Base-Base interactions energy: -122.039
where: short stacking energy: -45.680
Base-Backbone interact. energy: -0.045
local terms energy: -68.824845
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -9.316
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -195.940508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.940508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.186273 (E_RNA)
where:
Base-Base interactions energy: -130.576
where: short stacking energy: -44.479
Base-Backbone interact. energy: -0.700
local terms energy: -64.910659
where:
bonds (distance) C4'-P energy: -10.037
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -17.937
flat angles P-C4'-P energy: -10.050
tors. eta vs tors. theta energy: -8.519
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -186.677647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.677647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.867441 (E_RNA)
where:
Base-Base interactions energy: -124.167
where: short stacking energy: -45.471
Base-Backbone interact. energy: -0.728
local terms energy: -61.972351
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -7.532
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -157.158705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.158705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.367671 (E_RNA)
where:
Base-Base interactions energy: -102.556
where: short stacking energy: -33.976
Base-Backbone interact. energy: -0.499
local terms energy: -56.312470
where:
bonds (distance) C4'-P energy: -7.242
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -8.906
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -8.568
Dist. restrs. and SS energy: 2.209 (S_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: 280
Temperature: 1.350000
Total energy: -134.358688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.358688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.261521 (E_RNA)
where:
Base-Base interactions energy: -88.193
where: short stacking energy: -34.499
Base-Backbone interact. energy: 1.995
local terms energy: -60.469101
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -6.438
Dist. restrs. and SS energy: 10.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -236.624633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.624633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.976241 (E_RNA)
where:
Base-Base interactions energy: -160.637
where: short stacking energy: -67.344
Base-Backbone interact. energy: -0.172
local terms energy: -76.166872
where:
bonds (distance) C4'-P energy: -18.086
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -12.779
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -16.779
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -226.570487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.920351 (E_RNA)
where:
Base-Base interactions energy: -153.978
where: short stacking energy: -62.765
Base-Backbone interact. energy: -0.511
local terms energy: -72.859553
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -14.411
flat angles C4'-P-C4' energy: -12.847
flat angles P-C4'-P energy: -7.119
tors. eta vs tors. theta energy: -20.226
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -219.805199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.805199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.909171 (E_RNA)
where:
Base-Base interactions energy: -145.286
where: short stacking energy: -59.672
Base-Backbone interact. energy: -0.604
local terms energy: -74.018682
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -13.466
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -191.453173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.453173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.883077 (E_RNA)
where:
Base-Base interactions energy: -121.942
where: short stacking energy: -46.225
Base-Backbone interact. energy: -1.071
local terms energy: -69.358368
where:
bonds (distance) C4'-P energy: -13.288
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -14.172
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -14.302
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -191.763443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.763443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.514001 (E_RNA)
where:
Base-Base interactions energy: -118.126
where: short stacking energy: -34.079
Base-Backbone interact. energy: 0.856
local terms energy: -78.565033
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -21.068
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -9.895
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -168.512220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.512220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.713458 (E_RNA)
where:
Base-Base interactions energy: -109.670
where: short stacking energy: -38.113
Base-Backbone interact. energy: -0.505
local terms energy: -60.539121
where:
bonds (distance) C4'-P energy: -9.177
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -12.367
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 2.201 (S_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: 281
Temperature: 1.285714
Total energy: -169.462487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.539025 (E_RNA)
where:
Base-Base interactions energy: -108.207
where: short stacking energy: -32.468
Base-Backbone interact. energy: -0.681
local terms energy: -61.650673
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -4.601
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: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -132.847479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.847479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.201684 (E_RNA)
where:
Base-Base interactions energy: -84.476
where: short stacking energy: -35.965
Base-Backbone interact. energy: 0.666
local terms energy: -54.392167
where:
bonds (distance) C4'-P energy: -13.234
bonds (distance) P-C4' energy: -14.089
flat angles C4'-P-C4' energy: -13.096
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -5.728
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -234.252485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.252485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.010509 (E_RNA)
where:
Base-Base interactions energy: -150.899
where: short stacking energy: -62.450
Base-Backbone interact. energy: -0.081
local terms energy: -84.030348
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -16.845
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: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -222.377946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.422434 (E_RNA)
where:
Base-Base interactions energy: -144.054
where: short stacking energy: -62.654
Base-Backbone interact. energy: -0.347
local terms energy: -78.021321
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -16.940
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -15.448
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -210.432705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.432705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.972435 (E_RNA)
where:
Base-Base interactions energy: -135.268
where: short stacking energy: -59.828
Base-Backbone interact. energy: -0.813
local terms energy: -74.891559
where:
bonds (distance) C4'-P energy: -10.217
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -15.609
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -14.292
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: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -200.928552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.928552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.120434 (E_RNA)
where:
Base-Base interactions energy: -131.006
where: short stacking energy: -47.633
Base-Backbone interact. energy: -0.614
local terms energy: -69.500927
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -13.008
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -189.420631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.420631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.113511 (E_RNA)
where:
Base-Base interactions energy: -127.821
where: short stacking energy: -53.402
Base-Backbone interact. energy: -0.005
local terms energy: -64.981617
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -10.618
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -163.366444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.736441 (E_RNA)
where:
Base-Base interactions energy: -101.248
where: short stacking energy: -35.487
Base-Backbone interact. energy: -1.179
local terms energy: -63.309253
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -8.919
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -15.510
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -160.272151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.272151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.519641 (E_RNA)
where:
Base-Base interactions energy: -113.987
where: short stacking energy: -39.984
Base-Backbone interact. energy: -0.528
local terms energy: -47.004890
where:
bonds (distance) C4'-P energy: -10.207
bonds (distance) P-C4' energy: -12.569
flat angles C4'-P-C4' energy: -10.089
flat angles P-C4'-P energy: -6.460
tors. eta vs tors. theta energy: -7.680
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -134.619093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.619093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.331973 (E_RNA)
where:
Base-Base interactions energy: -81.406
where: short stacking energy: -30.839
Base-Backbone interact. energy: -0.287
local terms energy: -62.638815
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -12.364
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -3.295
Dist. restrs. and SS energy: 9.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -239.917496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.014237 (E_RNA)
where:
Base-Base interactions energy: -155.905
where: short stacking energy: -67.199
Base-Backbone interact. energy: -0.091
local terms energy: -85.400880
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -14.254
tors. eta vs tors. theta energy: -17.988
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -211.996396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.996396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.356173 (E_RNA)
where:
Base-Base interactions energy: -143.497
where: short stacking energy: -55.694
Base-Backbone interact. energy: -0.724
local terms energy: -68.135381
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -13.762
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -13.308
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: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -238.804268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.804268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.931702 (E_RNA)
where:
Base-Base interactions energy: -157.942
where: short stacking energy: -67.908
Base-Backbone interact. energy: -0.275
local terms energy: -80.715022
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -20.348
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -208.484639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.484639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.506464 (E_RNA)
where:
Base-Base interactions energy: -140.637
where: short stacking energy: -52.954
Base-Backbone interact. energy: -0.116
local terms energy: -68.753309
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -12.162
flat angles C4'-P-C4' energy: -15.382
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -14.022
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: 5, replica: 4
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -201.837178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.008151 (E_RNA)
where:
Base-Base interactions energy: -135.710
where: short stacking energy: -50.976
Base-Backbone interact. energy: -1.701
local terms energy: -64.597527
where:
bonds (distance) C4'-P energy: -10.410
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -13.773
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -165.221975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.221975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.461917 (E_RNA)
where:
Base-Base interactions energy: -106.912
where: short stacking energy: -35.107
Base-Backbone interact. energy: -1.149
local terms energy: -59.400463
where:
bonds (distance) C4'-P energy: -13.517
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -15.806
flat angles P-C4'-P energy: -7.583
tors. eta vs tors. theta energy: -7.136
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -142.617640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.617640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.489846 (E_RNA)
where:
Base-Base interactions energy: -90.140
where: short stacking energy: -37.286
Base-Backbone interact. energy: 0.784
local terms energy: -63.134251
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -11.222
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -8.469
Dist. restrs. and SS energy: 9.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -132.810357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.899541 (E_RNA)
where:
Base-Base interactions energy: -83.406
where: short stacking energy: -28.095
Base-Backbone interact. energy: -0.214
local terms energy: -55.279584
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -14.799
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: 0.472
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -229.971821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.149518 (E_RNA)
where:
Base-Base interactions energy: -152.909
where: short stacking energy: -65.827
Base-Backbone interact. energy: -0.029
local terms energy: -77.668625
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -17.390
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -216.118990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.391657 (E_RNA)
where:
Base-Base interactions energy: -134.987
where: short stacking energy: -50.088
Base-Backbone interact. energy: -0.406
local terms energy: -81.514058
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -19.078
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -15.880
Dist. restrs. and SS energy: 0.273 (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: 5
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -247.676639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.999879 (E_RNA)
where:
Base-Base interactions energy: -170.947
where: short stacking energy: -72.570
Base-Backbone interact. energy: -0.267
local terms energy: -79.441012
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -18.360
flat angles P-C4'-P energy: -10.156
tors. eta vs tors. theta energy: -19.370
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -195.470854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.470854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.588781 (E_RNA)
where:
Base-Base interactions energy: -134.048
where: short stacking energy: -45.889
Base-Backbone interact. energy: -0.055
local terms energy: -63.593027
where:
bonds (distance) C4'-P energy: -8.013
bonds (distance) P-C4' energy: -14.147
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -14.962
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -184.031500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.031500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.374014 (E_RNA)
where:
Base-Base interactions energy: -123.972
where: short stacking energy: -44.629
Base-Backbone interact. energy: -0.369
local terms energy: -60.860617
where:
bonds (distance) C4'-P energy: -9.317
bonds (distance) P-C4' energy: -16.195
flat angles C4'-P-C4' energy: -13.463
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: -15.070
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -185.038336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.038336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.304737 (E_RNA)
where:
Base-Base interactions energy: -131.098
where: short stacking energy: -40.289
Base-Backbone interact. energy: -1.573
local terms energy: -52.633768
where:
bonds (distance) C4'-P energy: -12.004
bonds (distance) P-C4' energy: -12.787
flat angles C4'-P-C4' energy: -10.195
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -6.662
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -132.588852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.131768 (E_RNA)
where:
Base-Base interactions energy: -88.794
where: short stacking energy: -31.403
Base-Backbone interact. energy: -0.342
local terms energy: -52.995991
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -11.845
flat angles C4'-P-C4' energy: -10.616
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -4.824
Dist. restrs. and SS energy: 9.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -140.608235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.844962 (E_RNA)
where:
Base-Base interactions energy: -85.675
where: short stacking energy: -30.182
Base-Backbone interact. energy: 0.304
local terms energy: -56.474155
where:
bonds (distance) C4'-P energy: -9.425
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -6.752
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -240.652686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.010805 (E_RNA)
where:
Base-Base interactions energy: -156.073
where: short stacking energy: -68.335
Base-Backbone interact. energy: -0.149
local terms energy: -84.933750
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -18.744
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -228.968085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.968085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.484395 (E_RNA)
where:
Base-Base interactions energy: -154.994
where: short stacking energy: -64.122
Base-Backbone interact. energy: -0.424
local terms energy: -74.068796
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -14.234
flat angles P-C4'-P energy: -12.047
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -202.508538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.310645 (E_RNA)
where:
Base-Base interactions energy: -129.262
where: short stacking energy: -49.621
Base-Backbone interact. energy: -0.455
local terms energy: -74.468809
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -14.328
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -197.993038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.993038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.068219 (E_RNA)
where:
Base-Base interactions energy: -139.984
where: short stacking energy: -57.023
Base-Backbone interact. energy: -0.721
local terms energy: -57.362390
where:
bonds (distance) C4'-P energy: -14.667
bonds (distance) P-C4' energy: -10.459
flat angles C4'-P-C4' energy: -13.602
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -12.104
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -171.405755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.577478 (E_RNA)
where:
Base-Base interactions energy: -102.598
where: short stacking energy: -39.983
Base-Backbone interact. energy: -0.069
local terms energy: -72.766159
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -6.598
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -179.537199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.537199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.970656 (E_RNA)
where:
Base-Base interactions energy: -124.531
where: short stacking energy: -42.568
Base-Backbone interact. energy: -0.675
local terms energy: -54.764494
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -12.466
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -6.122
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -147.210600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.580520 (E_RNA)
where:
Base-Base interactions energy: -108.938
where: short stacking energy: -38.996
Base-Backbone interact. energy: -0.593
local terms energy: -41.050003
where:
bonds (distance) C4'-P energy: -7.250
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -13.528
flat angles P-C4'-P energy: -4.230
tors. eta vs tors. theta energy: -0.912
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -145.763841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.100260 (E_RNA)
where:
Base-Base interactions energy: -105.535
where: short stacking energy: -40.852
Base-Backbone interact. energy: -0.768
local terms energy: -41.797529
where:
bonds (distance) C4'-P energy: -11.386
bonds (distance) P-C4' energy: -7.639
flat angles C4'-P-C4' energy: -8.673
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: -8.114
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: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -235.165530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.165530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.292670 (E_RNA)
where:
Base-Base interactions energy: -152.525
where: short stacking energy: -66.573
Base-Backbone interact. energy: -0.355
local terms energy: -82.876463
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -15.548
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -236.242858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.242858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.340310 (E_RNA)
where:
Base-Base interactions energy: -152.752
where: short stacking energy: -69.012
Base-Backbone interact. energy: -0.110
local terms energy: -84.643054
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -12.771
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -19.114
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -211.176000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.727211 (E_RNA)
where:
Base-Base interactions energy: -139.867
where: short stacking energy: -56.141
Base-Backbone interact. energy: -1.112
local terms energy: -71.365035
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -15.639
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -14.116
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -199.062564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.062564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.158490 (E_RNA)
where:
Base-Base interactions energy: -134.980
where: short stacking energy: -49.721
Base-Backbone interact. energy: -0.525
local terms energy: -65.705098
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -16.345
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -14.006
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -197.831682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.831682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.154606 (E_RNA)
where:
Base-Base interactions energy: -133.998
where: short stacking energy: -48.667
Base-Backbone interact. energy: -1.033
local terms energy: -63.123322
where:
bonds (distance) C4'-P energy: -10.036
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -13.188
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -8.603
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: 6, replica: 6
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -154.131150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.131150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.059087 (E_RNA)
where:
Base-Base interactions energy: -102.714
where: short stacking energy: -36.991
Base-Backbone interact. energy: -0.224
local terms energy: -59.172589
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -8.352
flat angles P-C4'-P energy: -8.967
tors. eta vs tors. theta energy: -10.585
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -129.452422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.452422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.390376 (E_RNA)
where:
Base-Base interactions energy: -81.235
where: short stacking energy: -34.021
Base-Backbone interact. energy: -0.528
local terms energy: -52.399633
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -12.972
flat angles C4'-P-C4' energy: -9.570
flat angles P-C4'-P energy: -6.713
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -145.452125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.452125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.613848 (E_RNA)
where:
Base-Base interactions energy: -95.332
where: short stacking energy: -28.641
Base-Backbone interact. energy: -0.372
local terms energy: -55.909575
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -5.638
tors. eta vs tors. theta energy: -2.189
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -239.832645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.832645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.015634 (E_RNA)
where:
Base-Base interactions energy: -166.226
where: short stacking energy: -72.067
Base-Backbone interact. energy: -0.755
local terms energy: -74.145579
where:
bonds (distance) C4'-P energy: -11.110
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -11.578
tors. eta vs tors. theta energy: -16.238
Dist. restrs. and SS energy: 1.183 (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: 4
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -212.614275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.614275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.073617 (E_RNA)
where:
Base-Base interactions energy: -139.269
where: short stacking energy: -54.931
Base-Backbone interact. energy: -0.700
local terms energy: -73.124941
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -7.993
tors. eta vs tors. theta energy: -11.288
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -223.260105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.260105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.569563 (E_RNA)
where:
Base-Base interactions energy: -147.790
where: short stacking energy: -62.625
Base-Backbone interact. energy: -0.323
local terms energy: -75.457079
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -11.368
flat angles P-C4'-P energy: -13.932
tors. eta vs tors. theta energy: -16.664
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -194.467640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.467640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.445784 (E_RNA)
where:
Base-Base interactions energy: -130.335
where: short stacking energy: -50.060
Base-Backbone interact. energy: -0.585
local terms energy: -66.130662
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -15.626
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -10.789
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -199.777056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.777056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.124917 (E_RNA)
where:
Base-Base interactions energy: -138.664
where: short stacking energy: -56.629
Base-Backbone interact. energy: -0.415
local terms energy: -61.046605
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -11.017
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -12.113
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: 6, replica: 6
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -181.989387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.989387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.161912 (E_RNA)
where:
Base-Base interactions energy: -119.725
where: short stacking energy: -44.692
Base-Backbone interact. energy: -0.086
local terms energy: -67.350802
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -14.414
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -10.017
tors. eta vs tors. theta energy: -12.608
Dist. restrs. and SS energy: 5.173 (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: 7
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -130.263076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.263076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.559548 (E_RNA)
where:
Base-Base interactions energy: -82.635
where: short stacking energy: -29.062
Base-Backbone interact. energy: -0.772
local terms energy: -51.151605
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -10.291
flat angles C4'-P-C4' energy: -13.405
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -4.453
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -124.401031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.401031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.199819 (E_RNA)
where:
Base-Base interactions energy: -88.423
where: short stacking energy: -34.800
Base-Backbone interact. energy: -0.286
local terms energy: -41.491317
where:
bonds (distance) C4'-P energy: -1.335
bonds (distance) P-C4' energy: -14.183
flat angles C4'-P-C4' energy: -10.122
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -4.409
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -250.009530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.115933 (E_RNA)
where:
Base-Base interactions energy: -159.781
where: short stacking energy: -68.241
Base-Backbone interact. energy: -0.399
local terms energy: -89.935650
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -17.722
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -17.909
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -201.967636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.967636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.632175 (E_RNA)
where:
Base-Base interactions energy: -135.834
where: short stacking energy: -49.353
Base-Backbone interact. energy: -0.631
local terms energy: -66.167740
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -6.922
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -13.541
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -223.946312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.064051 (E_RNA)
where:
Base-Base interactions energy: -147.180
where: short stacking energy: -60.091
Base-Backbone interact. energy: -0.232
local terms energy: -77.643772
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -18.559
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -15.449
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -190.335220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.335220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.182517 (E_RNA)
where:
Base-Base interactions energy: -132.410
where: short stacking energy: -44.482
Base-Backbone interact. energy: -0.962
local terms energy: -60.609371
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -6.846
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -10.847
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -200.593319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.593319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.726732 (E_RNA)
where:
Base-Base interactions energy: -135.143
where: short stacking energy: -54.600
Base-Backbone interact. energy: 1.670
local terms energy: -67.253604
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -13.261
flat angles P-C4'-P energy: -9.165
tors. eta vs tors. theta energy: -11.883
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -154.132896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.132896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.414183 (E_RNA)
where:
Base-Base interactions energy: -99.442
where: short stacking energy: -35.282
Base-Backbone interact. energy: -0.217
local terms energy: -60.227851
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -13.098
flat angles C4'-P-C4' energy: -15.821
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -7.639
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -139.054013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.054013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.995185 (E_RNA)
where:
Base-Base interactions energy: -79.211
where: short stacking energy: -30.821
Base-Backbone interact. energy: -0.658
local terms energy: -62.125830
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -11.786
flat angles P-C4'-P energy: -6.814
tors. eta vs tors. theta energy: -8.159
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: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -152.104865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.104865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.982148 (E_RNA)
where:
Base-Base interactions energy: -100.077
where: short stacking energy: -29.825
Base-Backbone interact. energy: -0.446
local terms energy: -57.458962
where:
bonds (distance) C4'-P energy: -14.080
bonds (distance) P-C4' energy: -13.292
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -3.694
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -244.029810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.029810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.352313 (E_RNA)
where:
Base-Base interactions energy: -161.552
where: short stacking energy: -71.945
Base-Backbone interact. energy: -0.338
local terms energy: -82.461892
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -14.558
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -19.446
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -222.790661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.147566 (E_RNA)
where:
Base-Base interactions energy: -148.808
where: short stacking energy: -56.841
Base-Backbone interact. energy: -0.103
local terms energy: -74.705932
where:
bonds (distance) C4'-P energy: -16.994
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -12.528
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -17.215
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -205.130297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.130297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.937077 (E_RNA)
where:
Base-Base interactions energy: -142.448
where: short stacking energy: -50.437
Base-Backbone interact. energy: -1.011
local terms energy: -62.478022
where:
bonds (distance) C4'-P energy: -11.809
bonds (distance) P-C4' energy: -16.228
flat angles C4'-P-C4' energy: -15.772
flat angles P-C4'-P energy: -7.986
tors. eta vs tors. theta energy: -10.683
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -186.989714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.009142 (E_RNA)
where:
Base-Base interactions energy: -118.623
where: short stacking energy: -45.535
Base-Backbone interact. energy: -0.710
local terms energy: -72.292160
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -15.483
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -15.104
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -212.070406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.070406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.290815 (E_RNA)
where:
Base-Base interactions energy: -137.095
where: short stacking energy: -54.352
Base-Backbone interact. energy: -0.595
local terms energy: -74.601341
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -10.136
tors. eta vs tors. theta energy: -13.619
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -148.841657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.725650 (E_RNA)
where:
Base-Base interactions energy: -93.626
where: short stacking energy: -31.000
Base-Backbone interact. energy: -0.277
local terms energy: -58.823404
where:
bonds (distance) C4'-P energy: -11.976
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -15.378
flat angles P-C4'-P energy: -5.402
tors. eta vs tors. theta energy: -9.364
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -118.694445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.694445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.297593 (E_RNA)
where:
Base-Base interactions energy: -78.921
where: short stacking energy: -27.342
Base-Backbone interact. energy: 0.250
local terms energy: -44.626609
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -9.191
flat angles C4'-P-C4' energy: -10.096
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -6.890
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -157.241379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.019229 (E_RNA)
where:
Base-Base interactions energy: -104.162
where: short stacking energy: -32.741
Base-Backbone interact. energy: -0.606
local terms energy: -57.741842
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -14.027
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -6.755
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -239.917128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.917128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.018779 (E_RNA)
where:
Base-Base interactions energy: -159.155
where: short stacking energy: -69.082
Base-Backbone interact. energy: -0.293
local terms energy: -80.570669
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -19.029
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -16.623
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -218.070382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.240123 (E_RNA)
where:
Base-Base interactions energy: -143.606
where: short stacking energy: -57.883
Base-Backbone interact. energy: -0.162
local terms energy: -74.472778
where:
bonds (distance) C4'-P energy: -12.659
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -17.249
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -216.507316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.507316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.027959 (E_RNA)
where:
Base-Base interactions energy: -144.207
where: short stacking energy: -62.247
Base-Backbone interact. energy: -0.143
local terms energy: -72.678264
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -11.568
tors. eta vs tors. theta energy: -14.001
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -183.486506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.486506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.618970 (E_RNA)
where:
Base-Base interactions energy: -122.101
where: short stacking energy: -45.255
Base-Backbone interact. energy: -0.737
local terms energy: -61.780997
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -15.048
flat angles P-C4'-P energy: -8.464
tors. eta vs tors. theta energy: -12.148
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -209.589426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.589426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.971818 (E_RNA)
where:
Base-Base interactions energy: -138.374
where: short stacking energy: -59.766
Base-Backbone interact. energy: 0.406
local terms energy: -72.003704
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -13.789
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -145.434163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.434163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.657501 (E_RNA)
where:
Base-Base interactions energy: -99.173
where: short stacking energy: -43.296
Base-Backbone interact. energy: -0.154
local terms energy: -51.330738
where:
bonds (distance) C4'-P energy: -10.051
bonds (distance) P-C4' energy: -10.829
flat angles C4'-P-C4' energy: -11.055
flat angles P-C4'-P energy: -9.167
tors. eta vs tors. theta energy: -10.230
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -178.330888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.797889 (E_RNA)
where:
Base-Base interactions energy: -113.463
where: short stacking energy: -43.381
Base-Backbone interact. energy: -0.572
local terms energy: -66.786135
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -12.895
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -10.996
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -144.683835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.683835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.737767 (E_RNA)
where:
Base-Base interactions energy: -92.733
where: short stacking energy: -33.457
Base-Backbone interact. energy: 0.185
local terms energy: -56.189707
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -12.397
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -4.512
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: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -239.138036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.138036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.338871 (E_RNA)
where:
Base-Base interactions energy: -163.070
where: short stacking energy: -72.407
Base-Backbone interact. energy: -0.196
local terms energy: -76.095875
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -16.771
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -15.460
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -231.126435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.126435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.311234 (E_RNA)
where:
Base-Base interactions energy: -150.917
where: short stacking energy: -62.831
Base-Backbone interact. energy: -0.260
local terms energy: -85.266451
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -18.157
flat angles C4'-P-C4' energy: -18.499
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -17.839
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -211.333920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.106871 (E_RNA)
where:
Base-Base interactions energy: -138.504
where: short stacking energy: -56.705
Base-Backbone interact. energy: -0.545
local terms energy: -73.057919
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -12.913
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: 4, replica: 3
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -195.965553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.255152 (E_RNA)
where:
Base-Base interactions energy: -128.551
where: short stacking energy: -45.008
Base-Backbone interact. energy: 1.727
local terms energy: -70.302177
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -7.493
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -181.762041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.762041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.385571 (E_RNA)
where:
Base-Base interactions energy: -121.052
where: short stacking energy: -43.510
Base-Backbone interact. energy: -0.475
local terms energy: -60.858490
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -10.377
flat angles P-C4'-P energy: -8.964
tors. eta vs tors. theta energy: -10.156
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: 6, replica: 1
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -150.182044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.182044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.002394 (E_RNA)
where:
Base-Base interactions energy: -100.389
where: short stacking energy: -38.656
Base-Backbone interact. energy: -0.242
local terms energy: -51.370749
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -11.324
flat angles P-C4'-P energy: -3.010
tors. eta vs tors. theta energy: -9.805
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: 7, replica: 6
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -150.235667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.235667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.192505 (E_RNA)
where:
Base-Base interactions energy: -95.571
where: short stacking energy: -34.869
Base-Backbone interact. energy: -0.182
local terms energy: -60.934175
where:
bonds (distance) C4'-P energy: -9.416
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -9.958
Dist. restrs. and SS energy: 5.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -165.689936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.063013 (E_RNA)
where:
Base-Base interactions energy: -109.492
where: short stacking energy: -37.657
Base-Backbone interact. energy: -0.629
local terms energy: -56.942132
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -12.077
flat angles C4'-P-C4' energy: -8.676
flat angles P-C4'-P energy: -11.976
tors. eta vs tors. theta energy: -6.061
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -242.503551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.503551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.706271 (E_RNA)
where:
Base-Base interactions energy: -158.495
where: short stacking energy: -66.273
Base-Backbone interact. energy: -0.365
local terms energy: -83.845521
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -16.638
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -16.629
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -225.981222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.228699 (E_RNA)
where:
Base-Base interactions energy: -151.765
where: short stacking energy: -63.918
Base-Backbone interact. energy: -0.362
local terms energy: -78.335992
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -16.453
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -204.921156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.921156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.186633 (E_RNA)
where:
Base-Base interactions energy: -132.103
where: short stacking energy: -43.546
Base-Backbone interact. energy: -1.392
local terms energy: -71.691160
where:
bonds (distance) C4'-P energy: -17.705
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -10.376
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -198.620673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.620673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.947521 (E_RNA)
where:
Base-Base interactions energy: -129.909
where: short stacking energy: -51.129
Base-Backbone interact. energy: 0.889
local terms energy: -69.927648
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -160.027631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.734045 (E_RNA)
where:
Base-Base interactions energy: -106.544
where: short stacking energy: -43.468
Base-Backbone interact. energy: 1.228
local terms energy: -56.621847
where:
bonds (distance) C4'-P energy: -12.249
bonds (distance) P-C4' energy: -15.185
flat angles C4'-P-C4' energy: -8.549
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -8.484
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -176.597449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.597449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.509361 (E_RNA)
where:
Base-Base interactions energy: -114.138
where: short stacking energy: -51.224
Base-Backbone interact. energy: 2.908
local terms energy: -68.329226
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -10.381
flat angles C4'-P-C4' energy: -17.348
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -11.257
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -170.431862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.949694 (E_RNA)
where:
Base-Base interactions energy: -117.087
where: short stacking energy: -44.947
Base-Backbone interact. energy: -0.893
local terms energy: -53.117371
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -7.930
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -7.404
tors. eta vs tors. theta energy: -8.856
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -149.321917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.321917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.189571 (E_RNA)
where:
Base-Base interactions energy: -99.867
where: short stacking energy: -31.219
Base-Backbone interact. energy: -0.180
local terms energy: -55.142374
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -12.919
flat angles C4'-P-C4' energy: -6.758
flat angles P-C4'-P energy: -7.052
tors. eta vs tors. theta energy: -12.143
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -235.632293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.632293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.782055 (E_RNA)
where:
Base-Base interactions energy: -155.979
where: short stacking energy: -62.178
Base-Backbone interact. energy: -0.204
local terms energy: -79.598741
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -14.318
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -222.553551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.553551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.690877 (E_RNA)
where:
Base-Base interactions energy: -147.741
where: short stacking energy: -58.052
Base-Backbone interact. energy: -0.241
local terms energy: -76.442106
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -20.090
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -15.803
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -206.571471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.295945 (E_RNA)
where:
Base-Base interactions energy: -140.910
where: short stacking energy: -52.813
Base-Backbone interact. energy: -1.176
local terms energy: -65.210057
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -9.265
tors. eta vs tors. theta energy: -10.267
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -199.286441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.286441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.672144 (E_RNA)
where:
Base-Base interactions energy: -137.291
where: short stacking energy: -50.872
Base-Backbone interact. energy: -0.343
local terms energy: -62.629277
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -14.233
flat angles C4'-P-C4' energy: -13.311
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -11.481
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -160.859937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.859937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.908505 (E_RNA)
where:
Base-Base interactions energy: -101.558
where: short stacking energy: -33.388
Base-Backbone interact. energy: -0.857
local terms energy: -61.707143
where:
bonds (distance) C4'-P energy: -15.804
bonds (distance) P-C4' energy: -16.447
flat angles C4'-P-C4' energy: -9.954
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -7.318
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -162.977151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.569122 (E_RNA)
where:
Base-Base interactions energy: -105.326
where: short stacking energy: -42.668
Base-Backbone interact. energy: -0.317
local terms energy: -58.926243
where:
bonds (distance) C4'-P energy: -13.162
bonds (distance) P-C4' energy: -12.944
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -11.926
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: 7, replica: 7
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -175.905688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.316437 (E_RNA)
where:
Base-Base interactions energy: -124.549
where: short stacking energy: -47.014
Base-Backbone interact. energy: -0.279
local terms energy: -52.487648
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -11.136
flat angles C4'-P-C4' energy: -14.516
flat angles P-C4'-P energy: -2.805
tors. eta vs tors. theta energy: -9.412
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -136.260438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.260438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.801054 (E_RNA)
where:
Base-Base interactions energy: -88.532
where: short stacking energy: -27.014
Base-Backbone interact. energy: 0.225
local terms energy: -50.494356
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -8.626
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -3.404
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: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -236.893892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.157255 (E_RNA)
where:
Base-Base interactions energy: -160.227
where: short stacking energy: -68.268
Base-Backbone interact. energy: -0.191
local terms energy: -77.739266
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -17.135
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -222.330425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.330425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.742834 (E_RNA)
where:
Base-Base interactions energy: -139.972
where: short stacking energy: -57.639
Base-Backbone interact. energy: -0.212
local terms energy: -83.597424
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -19.103
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -203.719897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.719897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.876914 (E_RNA)
where:
Base-Base interactions energy: -135.774
where: short stacking energy: -52.074
Base-Backbone interact. energy: -0.281
local terms energy: -71.568506
where:
bonds (distance) C4'-P energy: -14.035
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -13.933
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -194.891454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.891454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.129992 (E_RNA)
where:
Base-Base interactions energy: -122.999
where: short stacking energy: -42.208
Base-Backbone interact. energy: -0.858
local terms energy: -72.433341
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -14.221
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -13.149
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -185.283789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.283789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.165788 (E_RNA)
where:
Base-Base interactions energy: -119.558
where: short stacking energy: -48.764
Base-Backbone interact. energy: -0.322
local terms energy: -68.038372
where:
bonds (distance) C4'-P energy: -14.183
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -4.559
tors. eta vs tors. theta energy: -14.630
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -176.900851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.821519 (E_RNA)
where:
Base-Base interactions energy: -118.750
where: short stacking energy: -42.872
Base-Backbone interact. energy: -1.159
local terms energy: -57.911762
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -12.985
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -9.259
tors. eta vs tors. theta energy: -9.442
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: 7
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -158.929443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.929443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.995999 (E_RNA)
where:
Base-Base interactions energy: -96.650
where: short stacking energy: -32.436
Base-Backbone interact. energy: -0.815
local terms energy: -62.531570
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -9.784
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -10.653
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: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -147.450706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.450706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.913150 (E_RNA)
where:
Base-Base interactions energy: -93.904
where: short stacking energy: -34.398
Base-Backbone interact. energy: -0.486
local terms energy: -58.523832
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -8.000
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -9.099
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -242.820598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.820598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.541429 (E_RNA)
where:
Base-Base interactions energy: -159.252
where: short stacking energy: -74.080
Base-Backbone interact. energy: -0.292
local terms energy: -83.997416
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -15.657
flat angles C4'-P-C4' energy: -19.605
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -17.027
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: 2, replica: 8
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -216.137412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.137412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.388036 (E_RNA)
where:
Base-Base interactions energy: -139.080
where: short stacking energy: -51.895
Base-Backbone interact. energy: -0.251
local terms energy: -78.133804
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -16.577
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -16.163
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -210.091022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.091022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.838068 (E_RNA)
where:
Base-Base interactions energy: -135.626
where: short stacking energy: -55.897
Base-Backbone interact. energy: -0.127
local terms energy: -76.333514
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -9.072
tors. eta vs tors. theta energy: -17.637
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -192.870344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.870344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.203098 (E_RNA)
where:
Base-Base interactions energy: -127.335
where: short stacking energy: -50.448
Base-Backbone interact. energy: -0.386
local terms energy: -67.107139
where:
bonds (distance) C4'-P energy: -13.019
bonds (distance) P-C4' energy: -17.366
flat angles C4'-P-C4' energy: -15.306
flat angles P-C4'-P energy: -10.340
tors. eta vs tors. theta energy: -11.077
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -193.565164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.565164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.999660 (E_RNA)
where:
Base-Base interactions energy: -127.438
where: short stacking energy: -51.195
Base-Backbone interact. energy: -0.853
local terms energy: -65.901087
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -15.752
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -7.156
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -167.754387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.754387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.915546 (E_RNA)
where:
Base-Base interactions energy: -110.931
where: short stacking energy: -44.180
Base-Backbone interact. energy: -0.577
local terms energy: -58.407062
where:
bonds (distance) C4'-P energy: -15.306
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -5.906
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -9.470
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -184.669664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.669664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.066806 (E_RNA)
where:
Base-Base interactions energy: -122.802
where: short stacking energy: -42.114
Base-Backbone interact. energy: -1.095
local terms energy: -61.910155
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -10.210
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -9.757
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -143.892406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.892406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.488361 (E_RNA)
where:
Base-Base interactions energy: -90.553
where: short stacking energy: -34.759
Base-Backbone interact. energy: -0.522
local terms energy: -55.412982
where:
bonds (distance) C4'-P energy: -10.684
bonds (distance) P-C4' energy: -15.696
flat angles C4'-P-C4' energy: -11.940
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -8.902
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: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -240.640699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.802404 (E_RNA)
where:
Base-Base interactions energy: -159.703
where: short stacking energy: -65.326
Base-Backbone interact. energy: -0.358
local terms energy: -80.741029
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -14.091
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -14.913
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: 8
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -223.415407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.415407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.815965 (E_RNA)
where:
Base-Base interactions energy: -149.865
where: short stacking energy: -65.097
Base-Backbone interact. energy: -0.223
local terms energy: -74.792296
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -9.073
tors. eta vs tors. theta energy: -17.854
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -220.134364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.134364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.535553 (E_RNA)
where:
Base-Base interactions energy: -145.427
where: short stacking energy: -63.398
Base-Backbone interact. energy: -0.116
local terms energy: -76.153884
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -190.186804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.537752 (E_RNA)
where:
Base-Base interactions energy: -135.481
where: short stacking energy: -46.964
Base-Backbone interact. energy: -0.636
local terms energy: -54.421375
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: -12.279
flat angles P-C4'-P energy: -6.018
tors. eta vs tors. theta energy: -8.892
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -177.231833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.231833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.680310 (E_RNA)
where:
Base-Base interactions energy: -113.386
where: short stacking energy: -41.881
Base-Backbone interact. energy: -0.409
local terms energy: -64.885477
where:
bonds (distance) C4'-P energy: -12.983
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -12.455
tors. eta vs tors. theta energy: -8.206
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -176.906271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.542220 (E_RNA)
where:
Base-Base interactions energy: -114.727
where: short stacking energy: -47.664
Base-Backbone interact. energy: 1.270
local terms energy: -64.151850
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -11.876
flat angles C4'-P-C4' energy: -13.979
flat angles P-C4'-P energy: -7.662
tors. eta vs tors. theta energy: -13.863
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -191.645509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.645509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.964818 (E_RNA)
where:
Base-Base interactions energy: -128.937
where: short stacking energy: -44.618
Base-Backbone interact. energy: -0.814
local terms energy: -62.213858
where:
bonds (distance) C4'-P energy: -13.332
bonds (distance) P-C4' energy: -11.764
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -10.554
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -134.007281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.652234 (E_RNA)
where:
Base-Base interactions energy: -80.085
where: short stacking energy: -29.096
Base-Backbone interact. energy: -0.382
local terms energy: -58.185323
where:
bonds (distance) C4'-P energy: -12.289
bonds (distance) P-C4' energy: -12.287
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -8.184
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -236.093202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.093202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.311256 (E_RNA)
where:
Base-Base interactions energy: -159.828
where: short stacking energy: -70.643
Base-Backbone interact. energy: -0.303
local terms energy: -76.227748
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -8.143
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -233.027695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.027695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.489415 (E_RNA)
where:
Base-Base interactions energy: -152.381
where: short stacking energy: -66.301
Base-Backbone interact. energy: -0.175
local terms energy: -81.936278
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -15.222
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -20.033
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -211.747059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.747059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.119993 (E_RNA)
where:
Base-Base interactions energy: -142.488
where: short stacking energy: -55.942
Base-Backbone interact. energy: -0.061
local terms energy: -69.570882
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -11.041
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -204.595739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.595739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.711109 (E_RNA)
where:
Base-Base interactions energy: -138.718
where: short stacking energy: -53.292
Base-Backbone interact. energy: -0.601
local terms energy: -65.392598
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -15.147
flat angles C4'-P-C4' energy: -9.820
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -11.933
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: 7
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -184.328216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.328216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.073983 (E_RNA)
where:
Base-Base interactions energy: -123.493
where: short stacking energy: -55.304
Base-Backbone interact. energy: 0.252
local terms energy: -61.833459
where:
bonds (distance) C4'-P energy: -8.423
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -10.727
tors. eta vs tors. theta energy: -10.606
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: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -182.662043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.662043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.865301 (E_RNA)
where:
Base-Base interactions energy: -120.327
where: short stacking energy: -38.292
Base-Backbone interact. energy: -0.839
local terms energy: -61.699632
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -11.418
flat angles C4'-P-C4' energy: -18.249
flat angles P-C4'-P energy: -5.995
tors. eta vs tors. theta energy: -9.755
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -162.808670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.808670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.700149 (E_RNA)
where:
Base-Base interactions energy: -96.841
where: short stacking energy: -37.279
Base-Backbone interact. energy: -1.758
local terms energy: -67.101721
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -13.549
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: -8.206
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: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -155.203482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.203482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.962419 (E_RNA)
where:
Base-Base interactions energy: -98.740
where: short stacking energy: -36.208
Base-Backbone interact. energy: 0.536
local terms energy: -60.757601
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -12.257
flat angles P-C4'-P energy: -8.804
tors. eta vs tors. theta energy: -8.131
Dist. restrs. and SS energy: 3.759 (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: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -246.963784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.356928 (E_RNA)
where:
Base-Base interactions energy: -166.174
where: short stacking energy: -79.285
Base-Backbone interact. energy: -0.016
local terms energy: -81.860629
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -22.072
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -227.785579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.931508 (E_RNA)
where:
Base-Base interactions energy: -154.888
where: short stacking energy: -67.639
Base-Backbone interact. energy: -0.095
local terms energy: -73.015780
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -18.014
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -208.550050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.550050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.000142 (E_RNA)
where:
Base-Base interactions energy: -144.001
where: short stacking energy: -54.671
Base-Backbone interact. energy: 0.363
local terms energy: -65.362268
where:
bonds (distance) C4'-P energy: -11.527
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -205.566747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.566747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.290052 (E_RNA)
where:
Base-Base interactions energy: -137.653
where: short stacking energy: -49.948
Base-Backbone interact. energy: -0.535
local terms energy: -68.101813
where:
bonds (distance) C4'-P energy: -12.922
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -13.275
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -184.742114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.742114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.005337 (E_RNA)
where:
Base-Base interactions energy: -122.276
where: short stacking energy: -41.149
Base-Backbone interact. energy: 0.805
local terms energy: -63.533461
where:
bonds (distance) C4'-P energy: -11.031
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -13.864
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -9.040
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -189.690444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.690444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.371187 (E_RNA)
where:
Base-Base interactions energy: -118.144
where: short stacking energy: -35.387
Base-Backbone interact. energy: -0.755
local terms energy: -71.624532
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -6.996
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -160.116786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.116786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.337838 (E_RNA)
where:
Base-Base interactions energy: -95.086
where: short stacking energy: -33.972
Base-Backbone interact. energy: 1.452
local terms energy: -69.703829
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -16.875
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -11.131
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -156.338031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.338031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.830076 (E_RNA)
where:
Base-Base interactions energy: -105.887
where: short stacking energy: -42.756
Base-Backbone interact. energy: -0.427
local terms energy: -53.728130
where:
bonds (distance) C4'-P energy: -12.455
bonds (distance) P-C4' energy: -12.483
flat angles C4'-P-C4' energy: -11.880
flat angles P-C4'-P energy: -3.009
tors. eta vs tors. theta energy: -13.903
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -251.886521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.886521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.246952 (E_RNA)
where:
Base-Base interactions energy: -171.287
where: short stacking energy: -80.808
Base-Backbone interact. energy: -0.086
local terms energy: -81.532713
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -12.318
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -20.504
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -230.483034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.751763 (E_RNA)
where:
Base-Base interactions energy: -155.758
where: short stacking energy: -70.585
Base-Backbone interact. energy: -0.218
local terms energy: -76.026742
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -20.166
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -211.996191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.053643 (E_RNA)
where:
Base-Base interactions energy: -138.073
where: short stacking energy: -58.158
Base-Backbone interact. energy: -0.395
local terms energy: -73.586220
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -16.265
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -11.489
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: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -209.250691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.250691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.339689 (E_RNA)
where:
Base-Base interactions energy: -143.331
where: short stacking energy: -60.536
Base-Backbone interact. energy: -0.416
local terms energy: -65.593455
where:
bonds (distance) C4'-P energy: -10.125
bonds (distance) P-C4' energy: -10.045
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -15.072
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -172.838446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.509150 (E_RNA)
where:
Base-Base interactions energy: -120.740
where: short stacking energy: -47.671
Base-Backbone interact. energy: -0.685
local terms energy: -52.083937
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -9.996
flat angles P-C4'-P energy: -5.349
tors. eta vs tors. theta energy: -7.679
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -162.896524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.896524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.538199 (E_RNA)
where:
Base-Base interactions energy: -100.863
where: short stacking energy: -29.413
Base-Backbone interact. energy: -0.208
local terms energy: -63.466898
where:
bonds (distance) C4'-P energy: -14.995
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -16.960
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -4.432
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: 2
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -172.830440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.830440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.064751 (E_RNA)
where:
Base-Base interactions energy: -112.808
where: short stacking energy: -43.670
Base-Backbone interact. energy: -0.418
local terms energy: -62.485373
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -11.811
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -8.528
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -177.173644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.173644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.818337 (E_RNA)
where:
Base-Base interactions energy: -122.266
where: short stacking energy: -45.119
Base-Backbone interact. energy: 1.873
local terms energy: -58.424902
where:
bonds (distance) C4'-P energy: -14.735
bonds (distance) P-C4' energy: -11.988
flat angles C4'-P-C4' energy: -13.110
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -7.417
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: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -248.650197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.774821 (E_RNA)
where:
Base-Base interactions energy: -172.877
where: short stacking energy: -81.633
Base-Backbone interact. energy: -0.216
local terms energy: -76.355768
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -14.836
flat angles C4'-P-C4' energy: -15.436
flat angles P-C4'-P energy: -5.454
tors. eta vs tors. theta energy: -22.626
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -221.618425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.795945 (E_RNA)
where:
Base-Base interactions energy: -145.441
where: short stacking energy: -62.095
Base-Backbone interact. energy: -0.530
local terms energy: -76.334851
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -13.133
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -17.157
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -213.707338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.707338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.108676 (E_RNA)
where:
Base-Base interactions energy: -137.740
where: short stacking energy: -57.212
Base-Backbone interact. energy: -0.557
local terms energy: -75.811751
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -14.967
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -201.496760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.812960 (E_RNA)
where:
Base-Base interactions energy: -136.271
where: short stacking energy: -53.961
Base-Backbone interact. energy: -0.630
local terms energy: -65.297228
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -13.428
flat angles C4'-P-C4' energy: -16.632
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -11.700
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -153.531646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.531646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.149764 (E_RNA)
where:
Base-Base interactions energy: -103.164
where: short stacking energy: -30.405
Base-Backbone interact. energy: 0.069
local terms energy: -53.055148
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -11.115
flat angles P-C4'-P energy: -11.509
tors. eta vs tors. theta energy: -1.828
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -159.435075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.782316 (E_RNA)
where:
Base-Base interactions energy: -101.151
where: short stacking energy: -30.497
Base-Backbone interact. energy: -0.894
local terms energy: -59.736855
where:
bonds (distance) C4'-P energy: -15.363
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -2.703
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: 7, replica: 4
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -176.707594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.707594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.870321 (E_RNA)
where:
Base-Base interactions energy: -119.513
where: short stacking energy: -39.200
Base-Backbone interact. energy: -0.405
local terms energy: -57.951895
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -13.771
flat angles C4'-P-C4' energy: -7.209
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -7.642
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: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -183.514920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.514920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.630275 (E_RNA)
where:
Base-Base interactions energy: -122.116
where: short stacking energy: -42.740
Base-Backbone interact. energy: -0.820
local terms energy: -62.465181
where:
bonds (distance) C4'-P energy: -17.060
bonds (distance) P-C4' energy: -10.627
flat angles C4'-P-C4' energy: -12.697
flat angles P-C4'-P energy: -11.822
tors. eta vs tors. theta energy: -10.260
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -251.106905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.106905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.319285 (E_RNA)
where:
Base-Base interactions energy: -176.022
where: short stacking energy: -81.185
Base-Backbone interact. energy: -0.001
local terms energy: -75.661084
where:
bonds (distance) C4'-P energy: -12.430
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -9.509
tors. eta vs tors. theta energy: -23.507
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -209.943178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.943178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.017161 (E_RNA)
where:
Base-Base interactions energy: -141.421
where: short stacking energy: -54.061
Base-Backbone interact. energy: -0.358
local terms energy: -68.561188
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -15.303
flat angles C4'-P-C4' energy: -14.034
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -13.751
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -216.299832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.299832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.538481 (E_RNA)
where:
Base-Base interactions energy: -142.840
where: short stacking energy: -62.593
Base-Backbone interact. energy: -0.498
local terms energy: -73.520305
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -7.581
tors. eta vs tors. theta energy: -17.131
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -214.090168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.090168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.169974 (E_RNA)
where:
Base-Base interactions energy: -144.869
where: short stacking energy: -57.517
Base-Backbone interact. energy: -0.907
local terms energy: -68.393713
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -13.718
flat angles C4'-P-C4' energy: -10.697
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -161.273954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.273954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.705770 (E_RNA)
where:
Base-Base interactions energy: -105.518
where: short stacking energy: -43.202
Base-Backbone interact. energy: -0.840
local terms energy: -60.347264
where:
bonds (distance) C4'-P energy: -12.576
bonds (distance) P-C4' energy: -13.180
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -9.298
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -177.889385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.852702 (E_RNA)
where:
Base-Base interactions energy: -123.021
where: short stacking energy: -50.603
Base-Backbone interact. energy: -0.264
local terms energy: -56.566997
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -10.667
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -10.413
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -145.755781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.755781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.185534 (E_RNA)
where:
Base-Base interactions energy: -93.204
where: short stacking energy: -41.665
Base-Backbone interact. energy: -0.305
local terms energy: -55.676421
where:
bonds (distance) C4'-P energy: -6.483
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -15.908
flat angles P-C4'-P energy: -10.017
tors. eta vs tors. theta energy: -8.619
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -181.494373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.494373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.718461 (E_RNA)
where:
Base-Base interactions energy: -122.892
where: short stacking energy: -47.291
Base-Backbone interact. energy: -0.906
local terms energy: -62.117338
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -11.336
flat angles C4'-P-C4' energy: -12.901
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -11.614
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -257.707084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.837878 (E_RNA)
where:
Base-Base interactions energy: -181.138
where: short stacking energy: -85.663
Base-Backbone interact. energy: -0.184
local terms energy: -76.515530
where:
bonds (distance) C4'-P energy: -14.818
bonds (distance) P-C4' energy: -15.080
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -22.451
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -208.478924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.478924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.589285 (E_RNA)
where:
Base-Base interactions energy: -139.058
where: short stacking energy: -52.785
Base-Backbone interact. energy: -0.497
local terms energy: -69.034319
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -14.909
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -11.987
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -215.501630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.501630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.670166 (E_RNA)
where:
Base-Base interactions energy: -139.220
where: short stacking energy: -54.576
Base-Backbone interact. energy: -0.146
local terms energy: -76.996647
where:
bonds (distance) C4'-P energy: -19.059
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -12.928
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -14.874
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -206.416396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.910903 (E_RNA)
where:
Base-Base interactions energy: -133.807
where: short stacking energy: -51.457
Base-Backbone interact. energy: -0.647
local terms energy: -73.456592
where:
bonds (distance) C4'-P energy: -8.154
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -13.334
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: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -191.440833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.440833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.278143 (E_RNA)
where:
Base-Base interactions energy: -129.660
where: short stacking energy: -50.089
Base-Backbone interact. energy: 0.654
local terms energy: -63.272493
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -13.018
flat angles P-C4'-P energy: -4.490
tors. eta vs tors. theta energy: -12.593
Dist. restrs. and SS energy: 0.837 (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: 6
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -156.480006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.480006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.634757 (E_RNA)
where:
Base-Base interactions energy: -108.040
where: short stacking energy: -42.023
Base-Backbone interact. energy: -0.221
local terms energy: -54.373462
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -7.999
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: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -175.739756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.739756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.957765 (E_RNA)
where:
Base-Base interactions energy: -126.057
where: short stacking energy: -51.901
Base-Backbone interact. energy: -0.981
local terms energy: -52.908260
where:
bonds (distance) C4'-P energy: -9.859
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -5.829
flat angles P-C4'-P energy: -8.815
tors. eta vs tors. theta energy: -11.280
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.988 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -153.697264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.697264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.974287 (E_RNA)
where:
Base-Base interactions energy: -108.512
where: short stacking energy: -31.185
Base-Backbone interact. energy: 3.303
local terms energy: -52.765189
where:
bonds (distance) C4'-P energy: -8.855
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -7.635
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -7.115
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -253.675019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.675019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.130363 (E_RNA)
where:
Base-Base interactions energy: -173.249
where: short stacking energy: -87.135
Base-Backbone interact. energy: -0.121
local terms energy: -80.759481
where:
bonds (distance) C4'-P energy: -10.678
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -25.274
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -216.245778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.245778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.440252 (E_RNA)
where:
Base-Base interactions energy: -140.414
where: short stacking energy: -58.572
Base-Backbone interact. energy: -0.279
local terms energy: -75.747216
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -14.399
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -15.049
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -207.303446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.400234 (E_RNA)
where:
Base-Base interactions energy: -136.582
where: short stacking energy: -53.565
Base-Backbone interact. energy: -0.627
local terms energy: -70.190772
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -18.037
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -13.218
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -206.522513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.139193 (E_RNA)
where:
Base-Base interactions energy: -135.785
where: short stacking energy: -50.438
Base-Backbone interact. energy: -1.046
local terms energy: -71.373655
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -12.832
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -195.448093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.687658 (E_RNA)
where:
Base-Base interactions energy: -129.359
where: short stacking energy: -51.835
Base-Backbone interact. energy: -0.060
local terms energy: -67.268198
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -14.057
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -7.263
tors. eta vs tors. theta energy: -14.423
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: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -193.758031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.758031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.136045 (E_RNA)
where:
Base-Base interactions energy: -134.218
where: short stacking energy: -50.607
Base-Backbone interact. energy: -0.015
local terms energy: -62.760312
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -9.542
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -11.546
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -178.377053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.377053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.939859 (E_RNA)
where:
Base-Base interactions energy: -120.638
where: short stacking energy: -33.362
Base-Backbone interact. energy: -0.194
local terms energy: -58.107236
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -13.449
flat angles C4'-P-C4' energy: -13.751
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -9.501
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: 7
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -164.565576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.210379 (E_RNA)
where:
Base-Base interactions energy: -107.681
where: short stacking energy: -42.559
Base-Backbone interact. energy: 2.263
local terms energy: -60.793151
where:
bonds (distance) C4'-P energy: -11.602
bonds (distance) P-C4' energy: -13.078
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -10.342
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: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -256.641803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.716988 (E_RNA)
where:
Base-Base interactions energy: -176.732
where: short stacking energy: -83.245
Base-Backbone interact. energy: -0.152
local terms energy: -79.833727
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -13.602
flat angles P-C4'-P energy: -6.215
tors. eta vs tors. theta energy: -25.660
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -223.095340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.095340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.323729 (E_RNA)
where:
Base-Base interactions energy: -149.754
where: short stacking energy: -66.516
Base-Backbone interact. energy: 0.240
local terms energy: -74.359287
where:
bonds (distance) C4'-P energy: -13.376
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -7.355
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -191.756005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.847688 (E_RNA)
where:
Base-Base interactions energy: -130.049
where: short stacking energy: -47.494
Base-Backbone interact. energy: 1.978
local terms energy: -63.776791
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -11.275
flat angles P-C4'-P energy: -4.726
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -206.466987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.794463 (E_RNA)
where:
Base-Base interactions energy: -137.200
where: short stacking energy: -57.871
Base-Backbone interact. energy: 0.541
local terms energy: -70.135662
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -13.852
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -12.794
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -192.791181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.791181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.608626 (E_RNA)
where:
Base-Base interactions energy: -131.035
where: short stacking energy: -46.033
Base-Backbone interact. energy: -0.593
local terms energy: -64.622564
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -14.542
flat angles C4'-P-C4' energy: -13.746
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -11.640
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -173.704136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.704136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.907641 (E_RNA)
where:
Base-Base interactions energy: -110.664
where: short stacking energy: -41.186
Base-Backbone interact. energy: -0.557
local terms energy: -64.686146
where:
bonds (distance) C4'-P energy: -8.825
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -14.996
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: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -181.908266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.471072 (E_RNA)
where:
Base-Base interactions energy: -121.906
where: short stacking energy: -34.629
Base-Backbone interact. energy: -0.194
local terms energy: -60.370878
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -9.501
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: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -166.857872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.857872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.877491 (E_RNA)
where:
Base-Base interactions energy: -109.870
where: short stacking energy: -37.726
Base-Backbone interact. energy: 1.126
local terms energy: -61.133329
where:
bonds (distance) C4'-P energy: -8.912
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -14.873
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -13.430
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: 1, replica: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -257.928555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.767474 (E_RNA)
where:
Base-Base interactions energy: -170.403
where: short stacking energy: -82.625
Base-Backbone interact. energy: -0.027
local terms energy: -89.557642
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -25.360
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -233.339746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.339746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.637900 (E_RNA)
where:
Base-Base interactions energy: -152.144
where: short stacking energy: -70.128
Base-Backbone interact. energy: -0.313
local terms energy: -81.417954
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -18.376
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -211.991815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.991815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.021545 (E_RNA)
where:
Base-Base interactions energy: -139.817
where: short stacking energy: -54.466
Base-Backbone interact. energy: 1.485
local terms energy: -73.690297
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -194.452311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.633366 (E_RNA)
where:
Base-Base interactions energy: -131.188
where: short stacking energy: -44.825
Base-Backbone interact. energy: -0.866
local terms energy: -62.898623
where:
bonds (distance) C4'-P energy: -10.543
bonds (distance) P-C4' energy: -14.660
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -13.211
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -215.966956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.494129 (E_RNA)
where:
Base-Base interactions energy: -139.755
where: short stacking energy: -53.940
Base-Backbone interact. energy: -0.436
local terms energy: -76.302797
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -15.609
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -14.621
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -187.919962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.224355 (E_RNA)
where:
Base-Base interactions energy: -131.110
where: short stacking energy: -53.286
Base-Backbone interact. energy: -0.190
local terms energy: -58.224848
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -11.541
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -9.529
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -198.138257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.620575 (E_RNA)
where:
Base-Base interactions energy: -132.579
where: short stacking energy: -60.428
Base-Backbone interact. energy: 1.045
local terms energy: -67.087276
where:
bonds (distance) C4'-P energy: -10.969
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -18.443
flat angles P-C4'-P energy: -5.846
tors. eta vs tors. theta energy: -16.393
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -140.013499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.013499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.808248 (E_RNA)
where:
Base-Base interactions energy: -100.841
where: short stacking energy: -37.986
Base-Backbone interact. energy: -0.977
local terms energy: -44.990140
where:
bonds (distance) C4'-P energy: -8.220
bonds (distance) P-C4' energy: -10.665
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -5.985
Dist. restrs. and SS energy: 6.795 (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: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -250.918024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.918024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.071372 (E_RNA)
where:
Base-Base interactions energy: -163.531
where: short stacking energy: -81.575
Base-Backbone interact. energy: -0.003
local terms energy: -89.736797
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -15.854
flat angles P-C4'-P energy: -11.020
tors. eta vs tors. theta energy: -25.834
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -221.293534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.068831 (E_RNA)
where:
Base-Base interactions energy: -142.217
where: short stacking energy: -58.417
Base-Backbone interact. energy: -0.298
local terms energy: -79.863892
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -14.992
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -195.701603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.701603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.331561 (E_RNA)
where:
Base-Base interactions energy: -127.277
where: short stacking energy: -43.088
Base-Backbone interact. energy: 1.703
local terms energy: -71.392771
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -12.682
Dist. restrs. and SS energy: 0.630 (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: 3
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -209.852949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.852949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.993106 (E_RNA)
where:
Base-Base interactions energy: -138.643
where: short stacking energy: -55.367
Base-Backbone interact. energy: -0.567
local terms energy: -70.782624
where:
bonds (distance) C4'-P energy: -12.676
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -14.906
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -16.344
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -190.163460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.163460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.686179 (E_RNA)
where:
Base-Base interactions energy: -128.240
where: short stacking energy: -45.133
Base-Backbone interact. energy: -0.064
local terms energy: -63.382185
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -13.915
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -9.812
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -181.387146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.387146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.555493 (E_RNA)
where:
Base-Base interactions energy: -124.049
where: short stacking energy: -45.952
Base-Backbone interact. energy: -0.574
local terms energy: -57.932752
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -10.941
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -14.485
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -172.714842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.118833 (E_RNA)
where:
Base-Base interactions energy: -105.882
where: short stacking energy: -41.103
Base-Backbone interact. energy: -0.412
local terms energy: -67.824916
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -5.613
tors. eta vs tors. theta energy: -14.452
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: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -141.516749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.332585 (E_RNA)
where:
Base-Base interactions energy: -84.780
where: short stacking energy: -28.585
Base-Backbone interact. energy: -1.200
local terms energy: -60.352474
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -2.395
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: 1, replica: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -259.818946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.818946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.015646 (E_RNA)
where:
Base-Base interactions energy: -171.049
where: short stacking energy: -82.781
Base-Backbone interact. energy: -0.252
local terms energy: -88.714137
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -24.235
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -215.679144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.679144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.785075 (E_RNA)
where:
Base-Base interactions energy: -144.477
where: short stacking energy: -60.753
Base-Backbone interact. energy: 0.824
local terms energy: -72.132588
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -13.706
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: -13.737
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -208.841324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.841324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.091085 (E_RNA)
where:
Base-Base interactions energy: -139.120
where: short stacking energy: -53.271
Base-Backbone interact. energy: -0.115
local terms energy: -69.856540
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -4.548
tors. eta vs tors. theta energy: -11.228
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: 4, replica: 6
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -201.925622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.281943 (E_RNA)
where:
Base-Base interactions energy: -131.453
where: short stacking energy: -52.223
Base-Backbone interact. energy: -0.091
local terms energy: -70.737594
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -11.469
flat angles P-C4'-P energy: -13.349
tors. eta vs tors. theta energy: -12.679
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: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -195.637509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.178791 (E_RNA)
where:
Base-Base interactions energy: -128.537
where: short stacking energy: -46.920
Base-Backbone interact. energy: -0.269
local terms energy: -67.372603
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -7.044
tors. eta vs tors. theta energy: -8.777
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -152.371527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.144240 (E_RNA)
where:
Base-Base interactions energy: -92.387
where: short stacking energy: -34.409
Base-Backbone interact. energy: -0.835
local terms energy: -61.922419
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -19.407
flat angles C4'-P-C4' energy: -10.623
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -6.192
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: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -183.211315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.211315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.575640 (E_RNA)
where:
Base-Base interactions energy: -128.832
where: short stacking energy: -46.525
Base-Backbone interact. energy: -0.221
local terms energy: -54.674866
where:
bonds (distance) C4'-P energy: -10.514
bonds (distance) P-C4' energy: -10.943
flat angles C4'-P-C4' energy: -10.968
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -13.545
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -142.294524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.294550 (E_RNA)
where:
Base-Base interactions energy: -89.429
where: short stacking energy: -25.412
Base-Backbone interact. energy: 0.814
local terms energy: -54.679440
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -13.166
flat angles C4'-P-C4' energy: -11.887
flat angles P-C4'-P energy: -6.383
tors. eta vs tors. theta energy: -4.784
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -256.288209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.288209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.974204 (E_RNA)
where:
Base-Base interactions energy: -172.028
where: short stacking energy: -84.661
Base-Backbone interact. energy: -0.110
local terms energy: -84.836183
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -11.645
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -24.531
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -227.039414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.441486 (E_RNA)
where:
Base-Base interactions energy: -149.066
where: short stacking energy: -62.550
Base-Backbone interact. energy: -0.022
local terms energy: -78.353710
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -14.693
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -18.224
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: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -208.250321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.250321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.341243 (E_RNA)
where:
Base-Base interactions energy: -136.258
where: short stacking energy: -45.420
Base-Backbone interact. energy: -1.102
local terms energy: -70.980952
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -16.035
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -12.520
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -202.996235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.338785 (E_RNA)
where:
Base-Base interactions energy: -130.890
where: short stacking energy: -51.767
Base-Backbone interact. energy: -0.168
local terms energy: -72.280588
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -12.363
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -16.225
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -200.477012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.477012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.629069 (E_RNA)
where:
Base-Base interactions energy: -138.037
where: short stacking energy: -53.117
Base-Backbone interact. energy: -0.513
local terms energy: -62.078978
where:
bonds (distance) C4'-P energy: -8.215
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -11.274
tors. eta vs tors. theta energy: -11.407
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -163.078277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.078277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.650118 (E_RNA)
where:
Base-Base interactions energy: -108.997
where: short stacking energy: -40.333
Base-Backbone interact. energy: 0.150
local terms energy: -57.802725
where:
bonds (distance) C4'-P energy: -9.964
bonds (distance) P-C4' energy: -14.192
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -9.621
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -181.288230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.288230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.773651 (E_RNA)
where:
Base-Base interactions energy: -119.164
where: short stacking energy: -43.799
Base-Backbone interact. energy: -0.719
local terms energy: -63.473111
where:
bonds (distance) C4'-P energy: -12.395
bonds (distance) P-C4' energy: -15.216
flat angles C4'-P-C4' energy: -12.146
flat angles P-C4'-P energy: -10.260
tors. eta vs tors. theta energy: -13.456
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -120.820878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.820878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.448296 (E_RNA)
where:
Base-Base interactions energy: -78.834
where: short stacking energy: -26.115
Base-Backbone interact. energy: -1.135
local terms energy: -44.478969
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -14.587
flat angles C4'-P-C4' energy: -9.766
flat angles P-C4'-P energy: -4.955
tors. eta vs tors. theta energy: -4.258
Dist. restrs. and SS energy: 3.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -262.087352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.087352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.297818 (E_RNA)
where:
Base-Base interactions energy: -180.344
where: short stacking energy: -84.496
Base-Backbone interact. energy: -0.013
local terms energy: -82.196774
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -24.327
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -229.776076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.776076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.928814 (E_RNA)
where:
Base-Base interactions energy: -151.041
where: short stacking energy: -62.244
Base-Backbone interact. energy: -0.234
local terms energy: -78.653586
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -16.950
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -207.089249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.089249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.454679 (E_RNA)
where:
Base-Base interactions energy: -134.484
where: short stacking energy: -47.501
Base-Backbone interact. energy: -2.039
local terms energy: -70.931791
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -11.605
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -12.420
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -191.690720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.690720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.874700 (E_RNA)
where:
Base-Base interactions energy: -132.996
where: short stacking energy: -53.619
Base-Backbone interact. energy: -0.494
local terms energy: -58.384045
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -10.209
flat angles C4'-P-C4' energy: -11.669
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -10.270
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -178.449237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.660106 (E_RNA)
where:
Base-Base interactions energy: -113.696
where: short stacking energy: -47.815
Base-Backbone interact. energy: -0.153
local terms energy: -69.811101
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -15.767
flat angles C4'-P-C4' energy: -15.241
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -13.774
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: 6, replica: 1
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -171.027990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.027990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.675659 (E_RNA)
where:
Base-Base interactions energy: -112.208
where: short stacking energy: -44.447
Base-Backbone interact. energy: 0.920
local terms energy: -61.739170
where:
bonds (distance) C4'-P energy: -12.464
bonds (distance) P-C4' energy: -12.506
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: -10.712
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -177.360805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.360805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.240612 (E_RNA)
where:
Base-Base interactions energy: -126.208
where: short stacking energy: -51.457
Base-Backbone interact. energy: -0.157
local terms energy: -51.875959
where:
bonds (distance) C4'-P energy: -10.711
bonds (distance) P-C4' energy: -10.456
flat angles C4'-P-C4' energy: -8.314
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -11.818
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -134.489672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.489672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.771198 (E_RNA)
where:
Base-Base interactions energy: -83.607
where: short stacking energy: -22.808
Base-Backbone interact. energy: -0.869
local terms energy: -53.295302
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -12.106
flat angles C4'-P-C4' energy: -12.854
flat angles P-C4'-P energy: -8.689
tors. eta vs tors. theta energy: -5.531
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -263.786236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.472786 (E_RNA)
where:
Base-Base interactions energy: -175.180
where: short stacking energy: -88.070
Base-Backbone interact. energy: -0.186
local terms energy: -90.363438
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -26.043
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -209.357770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.357770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.675018 (E_RNA)
where:
Base-Base interactions energy: -135.848
where: short stacking energy: -52.130
Base-Backbone interact. energy: -0.332
local terms energy: -74.272798
where:
bonds (distance) C4'-P energy: -15.615
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -10.389
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -207.290951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.518004 (E_RNA)
where:
Base-Base interactions energy: -140.971
where: short stacking energy: -54.689
Base-Backbone interact. energy: -0.125
local terms energy: -66.422372
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -8.126
tors. eta vs tors. theta energy: -14.062
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -197.247505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.247505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.703057 (E_RNA)
where:
Base-Base interactions energy: -136.236
where: short stacking energy: -49.466
Base-Backbone interact. energy: -1.283
local terms energy: -60.184009
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -11.507
flat angles P-C4'-P energy: -6.616
tors. eta vs tors. theta energy: -11.132
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -196.489396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.004701 (E_RNA)
where:
Base-Base interactions energy: -124.935
where: short stacking energy: -46.987
Base-Backbone interact. energy: -0.498
local terms energy: -72.572165
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -14.544
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -182.696649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.696649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.513752 (E_RNA)
where:
Base-Base interactions energy: -121.405
where: short stacking energy: -42.926
Base-Backbone interact. energy: -0.116
local terms energy: -63.993497
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -10.670
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -9.826
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: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -173.441979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.215261 (E_RNA)
where:
Base-Base interactions energy: -114.214
where: short stacking energy: -38.111
Base-Backbone interact. energy: -0.305
local terms energy: -60.697192
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -10.760
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -5.288
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: 8, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -145.642684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.642684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.195909 (E_RNA)
where:
Base-Base interactions energy: -95.163
where: short stacking energy: -32.239
Base-Backbone interact. energy: 0.959
local terms energy: -53.992775
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -13.493
flat angles C4'-P-C4' energy: -11.625
flat angles P-C4'-P energy: -5.948
tors. eta vs tors. theta energy: -9.608
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -257.149111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.651740 (E_RNA)
where:
Base-Base interactions energy: -172.523
where: short stacking energy: -81.518
Base-Backbone interact. energy: -0.030
local terms energy: -85.180573
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -13.955
flat angles C4'-P-C4' energy: -17.964
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -24.216
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -219.720995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.720995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.687362 (E_RNA)
where:
Base-Base interactions energy: -141.984
where: short stacking energy: -59.158
Base-Backbone interact. energy: -0.139
local terms energy: -78.908638
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -15.503
flat angles P-C4'-P energy: -14.006
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -213.756173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.756173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.805228 (E_RNA)
where:
Base-Base interactions energy: -141.920
where: short stacking energy: -57.067
Base-Backbone interact. energy: -0.299
local terms energy: -71.585755
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -19.374
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -9.086
tors. eta vs tors. theta energy: -12.343
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: 4, replica: 1
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -198.735873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.735873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.812075 (E_RNA)
where:
Base-Base interactions energy: -133.446
where: short stacking energy: -46.762
Base-Backbone interact. energy: -1.209
local terms energy: -64.157026
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -11.249
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -201.308110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.308110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.346715 (E_RNA)
where:
Base-Base interactions energy: -131.638
where: short stacking energy: -49.490
Base-Backbone interact. energy: -0.899
local terms energy: -68.810413
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -9.466
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: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -170.606890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.606890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.361480 (E_RNA)
where:
Base-Base interactions energy: -109.857
where: short stacking energy: -40.349
Base-Backbone interact. energy: 0.035
local terms energy: -63.539438
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -11.204
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -5.607
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -173.460056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.249527 (E_RNA)
where:
Base-Base interactions energy: -127.119
where: short stacking energy: -44.907
Base-Backbone interact. energy: -0.130
local terms energy: -47.000912
where:
bonds (distance) C4'-P energy: -8.365
bonds (distance) P-C4' energy: -14.099
flat angles C4'-P-C4' energy: -5.297
flat angles P-C4'-P energy: -7.318
tors. eta vs tors. theta energy: -11.922
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -148.479178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.724777 (E_RNA)
where:
Base-Base interactions energy: -96.295
where: short stacking energy: -33.358
Base-Backbone interact. energy: -0.186
local terms energy: -54.244622
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -7.667
flat angles P-C4'-P energy: -6.662
tors. eta vs tors. theta energy: -8.890
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: 1, replica: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -258.348071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.136093 (E_RNA)
where:
Base-Base interactions energy: -176.025
where: short stacking energy: -83.342
Base-Backbone interact. energy: -0.041
local terms energy: -84.229404
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -15.330
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -25.794
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -219.467757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.806959 (E_RNA)
where:
Base-Base interactions energy: -146.598
where: short stacking energy: -59.935
Base-Backbone interact. energy: -0.327
local terms energy: -72.881973
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -12.029
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -10.044
tors. eta vs tors. theta energy: -17.120
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -212.345878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.345878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.445893 (E_RNA)
where:
Base-Base interactions energy: -139.735
where: short stacking energy: -53.359
Base-Backbone interact. energy: -1.783
local terms energy: -70.928558
where:
bonds (distance) C4'-P energy: -15.594
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -11.356
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -15.015
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -209.372243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.372243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.772986 (E_RNA)
where:
Base-Base interactions energy: -143.239
where: short stacking energy: -56.690
Base-Backbone interact. energy: -0.045
local terms energy: -66.489212
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -10.834
flat angles C4'-P-C4' energy: -14.851
flat angles P-C4'-P energy: -10.376
tors. eta vs tors. theta energy: -12.765
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: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -203.936302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.936302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.256790 (E_RNA)
where:
Base-Base interactions energy: -141.420
where: short stacking energy: -62.270
Base-Backbone interact. energy: 0.774
local terms energy: -64.610148
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -13.063
flat angles P-C4'-P energy: -9.195
tors. eta vs tors. theta energy: -10.775
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: 6, replica: 4
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -167.525812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.024876 (E_RNA)
where:
Base-Base interactions energy: -111.019
where: short stacking energy: -37.363
Base-Backbone interact. energy: -0.762
local terms energy: -60.243960
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -17.108
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -4.329
tors. eta vs tors. theta energy: -5.430
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: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -195.549682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.630606 (E_RNA)
where:
Base-Base interactions energy: -124.843
where: short stacking energy: -47.192
Base-Backbone interact. energy: -0.035
local terms energy: -70.753100
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -13.655
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -14.132
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -116.386872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.157647 (E_RNA)
where:
Base-Base interactions energy: -73.697
where: short stacking energy: -33.063
Base-Backbone interact. energy: -0.428
local terms energy: -50.032577
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -10.356
flat angles P-C4'-P energy: -5.554
tors. eta vs tors. theta energy: -1.057
Dist. restrs. and SS energy: 7.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -259.350743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.824957 (E_RNA)
where:
Base-Base interactions energy: -175.219
where: short stacking energy: -83.090
Base-Backbone interact. energy: -0.002
local terms energy: -85.603661
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -14.081
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -26.213
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -205.989030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.035865 (E_RNA)
where:
Base-Base interactions energy: -138.346
where: short stacking energy: -56.252
Base-Backbone interact. energy: -1.044
local terms energy: -66.645367
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -12.668
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -13.173
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: 3, replica: 3
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -196.738488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.738488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.144315 (E_RNA)
where:
Base-Base interactions energy: -131.687
where: short stacking energy: -50.805
Base-Backbone interact. energy: -0.010
local terms energy: -66.447819
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -10.514
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -14.709
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: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -197.876169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.624333 (E_RNA)
where:
Base-Base interactions energy: -138.389
where: short stacking energy: -42.345
Base-Backbone interact. energy: -1.351
local terms energy: -58.884462
where:
bonds (distance) C4'-P energy: -10.162
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -12.322
flat angles P-C4'-P energy: -3.918
tors. eta vs tors. theta energy: -12.680
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: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -194.957374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.137740 (E_RNA)
where:
Base-Base interactions energy: -126.297
where: short stacking energy: -49.115
Base-Backbone interact. energy: -0.420
local terms energy: -68.420463
where:
bonds (distance) C4'-P energy: -13.628
bonds (distance) P-C4' energy: -14.044
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -191.655710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.714432 (E_RNA)
where:
Base-Base interactions energy: -119.746
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.151
local terms energy: -72.816562
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -13.582
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -14.087
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -177.876804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.876804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.435198 (E_RNA)
where:
Base-Base interactions energy: -124.040
where: short stacking energy: -46.422
Base-Backbone interact. energy: -0.935
local terms energy: -55.460972
where:
bonds (distance) C4'-P energy: -11.492
bonds (distance) P-C4' energy: -9.168
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -11.688
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -131.346485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.047005 (E_RNA)
where:
Base-Base interactions energy: -78.992
where: short stacking energy: -27.387
Base-Backbone interact. energy: -0.399
local terms energy: -59.656117
where:
bonds (distance) C4'-P energy: -10.000
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -10.611
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -9.085
Dist. restrs. and SS energy: 7.701 (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: 5
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -264.124643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.124643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.237299 (E_RNA)
where:
Base-Base interactions energy: -178.976
where: short stacking energy: -85.234
Base-Backbone interact. energy: -0.032
local terms energy: -85.229045
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -24.385
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -215.623928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.623928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.784001 (E_RNA)
where:
Base-Base interactions energy: -144.290
where: short stacking energy: -58.230
Base-Backbone interact. energy: -1.174
local terms energy: -70.320270
where:
bonds (distance) C4'-P energy: -11.939
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -14.864
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -204.856936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.856936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.133066 (E_RNA)
where:
Base-Base interactions energy: -132.953
where: short stacking energy: -49.428
Base-Backbone interact. energy: 0.267
local terms energy: -72.447022
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -9.608
tors. eta vs tors. theta energy: -14.416
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: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -192.613981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.613981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.791897 (E_RNA)
where:
Base-Base interactions energy: -126.622
where: short stacking energy: -51.006
Base-Backbone interact. energy: -0.139
local terms energy: -66.031396
where:
bonds (distance) C4'-P energy: -14.923
bonds (distance) P-C4' energy: -16.594
flat angles C4'-P-C4' energy: -7.868
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -14.206
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -195.008474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.008474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.528632 (E_RNA)
where:
Base-Base interactions energy: -130.680
where: short stacking energy: -41.020
Base-Backbone interact. energy: -0.233
local terms energy: -64.614842
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -15.351
flat angles C4'-P-C4' energy: -11.094
flat angles P-C4'-P energy: -14.400
tors. eta vs tors. theta energy: -12.019
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -183.810822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.810822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.466704 (E_RNA)
where:
Base-Base interactions energy: -127.251
where: short stacking energy: -46.836
Base-Backbone interact. energy: -0.155
local terms energy: -57.060528
where:
bonds (distance) C4'-P energy: -11.541
bonds (distance) P-C4' energy: -13.016
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -9.872
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -164.208624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.208624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.551298 (E_RNA)
where:
Base-Base interactions energy: -107.893
where: short stacking energy: -37.250
Base-Backbone interact. energy: -1.164
local terms energy: -60.494840
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -13.035
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -6.621
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -126.684158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.465579 (E_RNA)
where:
Base-Base interactions energy: -86.761
where: short stacking energy: -34.669
Base-Backbone interact. energy: -0.127
local terms energy: -44.614734
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -12.709
flat angles C4'-P-C4' energy: -7.955
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: -3.957
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -260.102580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.102580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.065054 (E_RNA)
where:
Base-Base interactions energy: -185.685
where: short stacking energy: -89.217
Base-Backbone interact. energy: -0.003
local terms energy: -75.818942
where:
bonds (distance) C4'-P energy: -12.100
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -7.589
tors. eta vs tors. theta energy: -23.439
Dist. restrs. and SS energy: 0.962 (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: 2
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -224.885832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.885832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.993003 (E_RNA)
where:
Base-Base interactions energy: -146.639
where: short stacking energy: -48.752
Base-Backbone interact. energy: -1.464
local terms energy: -76.890318
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -17.522
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -15.911
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -217.013420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.013420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.343287 (E_RNA)
where:
Base-Base interactions energy: -146.092
where: short stacking energy: -58.236
Base-Backbone interact. energy: -0.991
local terms energy: -70.260691
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -14.331
flat angles C4'-P-C4' energy: -12.785
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -14.589
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -189.588896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.786912 (E_RNA)
where:
Base-Base interactions energy: -124.102
where: short stacking energy: -41.372
Base-Backbone interact. energy: -0.419
local terms energy: -65.266247
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -13.358
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -5.074
tors. eta vs tors. theta energy: -12.663
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -192.659562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.659562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.882162 (E_RNA)
where:
Base-Base interactions energy: -129.216
where: short stacking energy: -52.711
Base-Backbone interact. energy: -0.319
local terms energy: -64.818590
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -17.095
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -8.145
tors. eta vs tors. theta energy: -13.348
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -158.022497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.022497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.705796 (E_RNA)
where:
Base-Base interactions energy: -96.279
where: short stacking energy: -33.675
Base-Backbone interact. energy: -0.346
local terms energy: -65.080335
where:
bonds (distance) C4'-P energy: -16.393
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -11.600
flat angles P-C4'-P energy: -7.854
tors. eta vs tors. theta energy: -9.682
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -177.706783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.706783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.944064 (E_RNA)
where:
Base-Base interactions energy: -114.435
where: short stacking energy: -40.338
Base-Backbone interact. energy: -0.005
local terms energy: -64.503880
where:
bonds (distance) C4'-P energy: -12.514
bonds (distance) P-C4' energy: -12.984
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: -12.496
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -131.450218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.731204 (E_RNA)
where:
Base-Base interactions energy: -78.764
where: short stacking energy: -30.557
Base-Backbone interact. energy: -0.739
local terms energy: -56.228319
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -4.231
tors. eta vs tors. theta energy: -5.156
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: 1, replica: 5
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -258.892582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.892582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.240060 (E_RNA)
where:
Base-Base interactions energy: -179.621
where: short stacking energy: -87.329
Base-Backbone interact. energy: -0.001
local terms energy: -79.840951
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -7.946
tors. eta vs tors. theta energy: -24.059
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -227.232674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.232674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.737471 (E_RNA)
where:
Base-Base interactions energy: -156.956
where: short stacking energy: -62.961
Base-Backbone interact. energy: 3.111
local terms energy: -73.893183
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -17.117
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -218.690347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.856376 (E_RNA)
where:
Base-Base interactions energy: -137.330
where: short stacking energy: -52.013
Base-Backbone interact. energy: -0.663
local terms energy: -80.863495
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -13.627
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -14.427
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -202.847033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.031198 (E_RNA)
where:
Base-Base interactions energy: -137.620
where: short stacking energy: -51.560
Base-Backbone interact. energy: -0.304
local terms energy: -65.106856
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -11.330
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -200.397437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.833711 (E_RNA)
where:
Base-Base interactions energy: -139.285
where: short stacking energy: -54.561
Base-Backbone interact. energy: -0.249
local terms energy: -64.293746
where:
bonds (distance) C4'-P energy: -14.246
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -9.440
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -12.104
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.994 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -171.902692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.902692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.243345 (E_RNA)
where:
Base-Base interactions energy: -116.959
where: short stacking energy: -37.839
Base-Backbone interact. energy: -0.505
local terms energy: -55.358938
where:
bonds (distance) C4'-P energy: -9.828
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -13.357
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -11.923
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -178.650280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.650280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.031855 (E_RNA)
where:
Base-Base interactions energy: -128.679
where: short stacking energy: -49.511
Base-Backbone interact. energy: -0.278
local terms energy: -50.074507
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -10.453
flat angles P-C4'-P energy: 1.584
tors. eta vs tors. theta energy: -7.532
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -115.555540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.555540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.567234 (E_RNA)
where:
Base-Base interactions energy: -77.503
where: short stacking energy: -32.113
Base-Backbone interact. energy: -0.750
local terms energy: -39.313815
where:
bonds (distance) C4'-P energy: -7.727
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -6.723
flat angles P-C4'-P energy: -4.362
tors. eta vs tors. theta energy: -6.675
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: 1, replica: 5
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -263.013383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.013383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.141807 (E_RNA)
where:
Base-Base interactions energy: -180.385
where: short stacking energy: -88.156
Base-Backbone interact. energy: -0.001
local terms energy: -83.101356
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -16.175
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -10.472
tors. eta vs tors. theta energy: -25.917
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -228.837502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.103252 (E_RNA)
where:
Base-Base interactions energy: -147.825
where: short stacking energy: -60.381
Base-Backbone interact. energy: -0.778
local terms energy: -80.980861
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -16.330
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -17.762
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -205.849405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.849405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.521022 (E_RNA)
where:
Base-Base interactions energy: -133.965
where: short stacking energy: -57.037
Base-Backbone interact. energy: -0.578
local terms energy: -71.977516
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -7.463
tors. eta vs tors. theta energy: -14.074
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -218.223528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.231924 (E_RNA)
where:
Base-Base interactions energy: -146.396
where: short stacking energy: -58.177
Base-Backbone interact. energy: -0.216
local terms energy: -72.965228
where:
bonds (distance) C4'-P energy: -15.437
bonds (distance) P-C4' energy: -14.872
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -7.236
tors. eta vs tors. theta energy: -19.651
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -206.386024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.294193 (E_RNA)
where:
Base-Base interactions energy: -135.339
where: short stacking energy: -48.223
Base-Backbone interact. energy: -0.352
local terms energy: -71.603181
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -15.789
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -8.089
tors. eta vs tors. theta energy: -16.877
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: 317
Temperature: 1.221429
Total energy: -190.865220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.865220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.326838 (E_RNA)
where:
Base-Base interactions energy: -126.488
where: short stacking energy: -42.920
Base-Backbone interact. energy: 1.227
local terms energy: -66.065901
where:
bonds (distance) C4'-P energy: -12.303
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -12.256
tors. eta vs tors. theta energy: -8.997
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -186.960628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.960628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.528291 (E_RNA)
where:
Base-Base interactions energy: -118.691
where: short stacking energy: -45.625
Base-Backbone interact. energy: -0.486
local terms energy: -69.351177
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -13.144
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -9.505
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: 317
Temperature: 1.350000
Total energy: -145.240293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.635176 (E_RNA)
where:
Base-Base interactions energy: -101.013
where: short stacking energy: -38.129
Base-Backbone interact. energy: 2.386
local terms energy: -49.180707
where:
bonds (distance) C4'-P energy: -7.453
bonds (distance) P-C4' energy: -10.834
flat angles C4'-P-C4' energy: -4.376
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -12.223
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -266.511780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.511780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.886372 (E_RNA)
where:
Base-Base interactions energy: -178.311
where: short stacking energy: -84.594
Base-Backbone interact. energy: -0.008
local terms energy: -89.712859
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -14.390
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -25.791
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -222.939067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.939067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.057604 (E_RNA)
where:
Base-Base interactions energy: -148.193
where: short stacking energy: -58.914
Base-Backbone interact. energy: -0.210
local terms energy: -74.654069
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -15.416
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -13.341
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -201.201496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.201496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.692367 (E_RNA)
where:
Base-Base interactions energy: -133.896
where: short stacking energy: -53.441
Base-Backbone interact. energy: -0.895
local terms energy: -67.022766
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -12.416
flat angles C4'-P-C4' energy: -12.436
flat angles P-C4'-P energy: -8.379
tors. eta vs tors. theta energy: -16.948
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -206.665225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.665225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.845024 (E_RNA)
where:
Base-Base interactions energy: -142.360
where: short stacking energy: -63.322
Base-Backbone interact. energy: -0.137
local terms energy: -65.504549
where:
bonds (distance) C4'-P energy: -12.330
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -6.444
tors. eta vs tors. theta energy: -15.723
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -189.261817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.261817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.485052 (E_RNA)
where:
Base-Base interactions energy: -122.821
where: short stacking energy: -44.975
Base-Backbone interact. energy: -0.195
local terms energy: -67.468515
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -13.107
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -10.437
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -183.243002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.243002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.190047 (E_RNA)
where:
Base-Base interactions energy: -117.273
where: short stacking energy: -39.458
Base-Backbone interact. energy: -0.450
local terms energy: -66.466545
where:
bonds (distance) C4'-P energy: -13.666
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -10.890
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -185.363339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.223783 (E_RNA)
where:
Base-Base interactions energy: -116.753
where: short stacking energy: -39.764
Base-Backbone interact. energy: -0.621
local terms energy: -69.849024
where:
bonds (distance) C4'-P energy: -17.660
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -12.930
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -10.136
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: 8, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -147.323444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.323444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.333470 (E_RNA)
where:
Base-Base interactions energy: -93.498
where: short stacking energy: -39.761
Base-Backbone interact. energy: -0.402
local terms energy: -56.433236
where:
bonds (distance) C4'-P energy: -16.087
bonds (distance) P-C4' energy: -11.436
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -8.641
tors. eta vs tors. theta energy: -7.099
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -257.744954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.744954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.828437 (E_RNA)
where:
Base-Base interactions energy: -178.894
where: short stacking energy: -85.368
Base-Backbone interact. energy: -0.012
local terms energy: -80.168376
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -19.867
flat angles C4'-P-C4' energy: -14.406
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -23.160
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -213.255438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.255438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.894790 (E_RNA)
where:
Base-Base interactions energy: -141.382
where: short stacking energy: -53.176
Base-Backbone interact. energy: -0.672
local terms energy: -71.841325
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -14.298
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: 3, replica: 2
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -223.012908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.012908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.092089 (E_RNA)
where:
Base-Base interactions energy: -147.763
where: short stacking energy: -58.156
Base-Backbone interact. energy: -1.130
local terms energy: -75.122603
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -15.991
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -206.772508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.772508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.352536 (E_RNA)
where:
Base-Base interactions energy: -138.567
where: short stacking energy: -48.428
Base-Backbone interact. energy: -0.129
local terms energy: -68.724356
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -12.581
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -17.699
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -196.863038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.024779 (E_RNA)
where:
Base-Base interactions energy: -127.102
where: short stacking energy: -47.494
Base-Backbone interact. energy: -0.377
local terms energy: -69.546190
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -14.988
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -9.480
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: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -168.024423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.024423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.966882 (E_RNA)
where:
Base-Base interactions energy: -106.556
where: short stacking energy: -36.863
Base-Backbone interact. energy: -0.948
local terms energy: -64.464836
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -8.378
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -166.267475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.267475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.590702 (E_RNA)
where:
Base-Base interactions energy: -110.318
where: short stacking energy: -37.377
Base-Backbone interact. energy: -0.411
local terms energy: -55.861856
where:
bonds (distance) C4'-P energy: -11.928
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -13.641
flat angles P-C4'-P energy: -6.034
tors. eta vs tors. theta energy: -8.443
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -135.995350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.995350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.965152 (E_RNA)
where:
Base-Base interactions energy: -81.839
where: short stacking energy: -27.080
Base-Backbone interact. energy: -0.204
local terms energy: -60.346878
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -12.885
flat angles P-C4'-P energy: -7.461
tors. eta vs tors. theta energy: -5.469
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -262.194580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.194580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.478469 (E_RNA)
where:
Base-Base interactions energy: -180.997
where: short stacking energy: -85.372
Base-Backbone interact. energy: -0.013
local terms energy: -81.467592
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -25.037
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -206.799043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.365070 (E_RNA)
where:
Base-Base interactions energy: -131.217
where: short stacking energy: -47.186
Base-Backbone interact. energy: -0.001
local terms energy: -76.147135
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -11.811
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -15.674
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: 8
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -211.803349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.803349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.664631 (E_RNA)
where:
Base-Base interactions energy: -138.983
where: short stacking energy: -59.527
Base-Backbone interact. energy: -0.001
local terms energy: -76.468405
where:
bonds (distance) C4'-P energy: -11.820
bonds (distance) P-C4' energy: -16.060
flat angles C4'-P-C4' energy: -17.573
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -17.424
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -206.413521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.413521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.734816 (E_RNA)
where:
Base-Base interactions energy: -138.186
where: short stacking energy: -52.239
Base-Backbone interact. energy: -0.790
local terms energy: -67.758686
where:
bonds (distance) C4'-P energy: -11.213
bonds (distance) P-C4' energy: -16.186
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -15.826
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -197.658111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.658111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.021224 (E_RNA)
where:
Base-Base interactions energy: -139.014
where: short stacking energy: -59.198
Base-Backbone interact. energy: -0.287
local terms energy: -59.720378
where:
bonds (distance) C4'-P energy: -9.556
bonds (distance) P-C4' energy: -13.256
flat angles C4'-P-C4' energy: -16.541
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -8.645
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -163.607171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.607171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.453324 (E_RNA)
where:
Base-Base interactions energy: -102.911
where: short stacking energy: -41.342
Base-Backbone interact. energy: -0.400
local terms energy: -63.640077
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -9.880
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -181.612299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.836676 (E_RNA)
where:
Base-Base interactions energy: -128.076
where: short stacking energy: -53.300
Base-Backbone interact. energy: 0.170
local terms energy: -53.930990
where:
bonds (distance) C4'-P energy: -11.378
bonds (distance) P-C4' energy: -11.139
flat angles C4'-P-C4' energy: -10.808
flat angles P-C4'-P energy: -8.677
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -148.428921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.428921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.456870 (E_RNA)
where:
Base-Base interactions energy: -93.489
where: short stacking energy: -33.504
Base-Backbone interact. energy: -1.468
local terms energy: -54.758130
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -12.207
flat angles C4'-P-C4' energy: -13.730
flat angles P-C4'-P energy: -7.816
tors. eta vs tors. theta energy: -6.890
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -263.695844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.695844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.231813 (E_RNA)
where:
Base-Base interactions energy: -181.491
where: short stacking energy: -86.306
Base-Backbone interact. energy: -0.001
local terms energy: -82.897117
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -10.560
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -23.275
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -212.655757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.655757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.655757 (E_RNA)
where:
Base-Base interactions energy: -141.095
where: short stacking energy: -60.970
Base-Backbone interact. energy: -0.381
local terms energy: -71.178965
where:
bonds (distance) C4'-P energy: -10.915
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -13.773
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -15.611
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -214.615558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.615558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.207971 (E_RNA)
where:
Base-Base interactions energy: -142.595
where: short stacking energy: -62.272
Base-Backbone interact. energy: -0.003
local terms energy: -73.937224
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -17.082
flat angles P-C4'-P energy: -7.304
tors. eta vs tors. theta energy: -15.472
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -203.270386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.800515 (E_RNA)
where:
Base-Base interactions energy: -136.439
where: short stacking energy: -56.766
Base-Backbone interact. energy: 0.348
local terms energy: -67.709337
where:
bonds (distance) C4'-P energy: -11.342
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -10.635
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: 5, replica: 2
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -194.066083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.622588 (E_RNA)
where:
Base-Base interactions energy: -128.264
where: short stacking energy: -43.254
Base-Backbone interact. energy: -1.272
local terms energy: -65.086547
where:
bonds (distance) C4'-P energy: -15.276
bonds (distance) P-C4' energy: -15.169
flat angles C4'-P-C4' energy: -8.661
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -15.971
Dist. restrs. and SS energy: 0.557 (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: 3
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -206.948181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.948181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.088272 (E_RNA)
where:
Base-Base interactions energy: -127.520
where: short stacking energy: -49.242
Base-Backbone interact. energy: -0.276
local terms energy: -79.292690
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -19.660
flat angles P-C4'-P energy: -9.390
tors. eta vs tors. theta energy: -15.229
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -167.539032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.737820 (E_RNA)
where:
Base-Base interactions energy: -107.588
where: short stacking energy: -41.614
Base-Backbone interact. energy: -0.601
local terms energy: -62.549173
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -10.647
flat angles P-C4'-P energy: -7.250
tors. eta vs tors. theta energy: -11.458
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: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -161.454886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.454886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.156780 (E_RNA)
where:
Base-Base interactions energy: -109.513
where: short stacking energy: -39.072
Base-Backbone interact. energy: -1.144
local terms energy: -54.583476
where:
bonds (distance) C4'-P energy: -10.593
bonds (distance) P-C4' energy: -10.678
flat angles C4'-P-C4' energy: -10.595
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -11.709
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -255.822637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.822637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.845660 (E_RNA)
where:
Base-Base interactions energy: -178.518
where: short stacking energy: -89.696
Base-Backbone interact. energy: -0.006
local terms energy: -77.321261
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -14.742
flat angles C4'-P-C4' energy: -12.688
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -21.347
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -203.180140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.180140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.608420 (E_RNA)
where:
Base-Base interactions energy: -128.782
where: short stacking energy: -55.244
Base-Backbone interact. energy: 0.124
local terms energy: -74.950555
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -3.954
tors. eta vs tors. theta energy: -16.408
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -218.101501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.101501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.630539 (E_RNA)
where:
Base-Base interactions energy: -147.291
where: short stacking energy: -69.131
Base-Backbone interact. energy: -0.355
local terms energy: -71.081355
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -15.224
flat angles C4'-P-C4' energy: -16.666
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -16.166
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -199.155951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.322264 (E_RNA)
where:
Base-Base interactions energy: -135.733
where: short stacking energy: -53.707
Base-Backbone interact. energy: 0.791
local terms energy: -64.380212
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -12.733
flat angles C4'-P-C4' energy: -14.371
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -9.873
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -201.563028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.795225 (E_RNA)
where:
Base-Base interactions energy: -129.957
where: short stacking energy: -38.711
Base-Backbone interact. energy: -0.819
local terms energy: -71.019684
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -12.630
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -188.879255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.879255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.281518 (E_RNA)
where:
Base-Base interactions energy: -122.213
where: short stacking energy: -44.939
Base-Backbone interact. energy: -0.209
local terms energy: -66.859491
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -11.831
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -16.286
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: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -160.483916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.483916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.827125 (E_RNA)
where:
Base-Base interactions energy: -111.543
where: short stacking energy: -43.129
Base-Backbone interact. energy: -1.609
local terms energy: -51.993847
where:
bonds (distance) C4'-P energy: -12.375
bonds (distance) P-C4' energy: -10.816
flat angles C4'-P-C4' energy: -12.063
flat angles P-C4'-P energy: -4.998
tors. eta vs tors. theta energy: -11.741
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -160.274054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.274054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.046082 (E_RNA)
where:
Base-Base interactions energy: -106.861
where: short stacking energy: -36.105
Base-Backbone interact. energy: -0.689
local terms energy: -55.042550
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -5.347
tors. eta vs tors. theta energy: -7.807
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -259.181930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.181930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.459746 (E_RNA)
where:
Base-Base interactions energy: -176.058
where: short stacking energy: -87.288
Base-Backbone interact. energy: -0.000
local terms energy: -83.590435
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -14.183
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -20.810
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -234.406438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.406438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.545723 (E_RNA)
where:
Base-Base interactions energy: -147.778
where: short stacking energy: -62.307
Base-Backbone interact. energy: -0.538
local terms energy: -86.229924
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -14.189
tors. eta vs tors. theta energy: -18.558
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -190.557715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.557715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.679030 (E_RNA)
where:
Base-Base interactions energy: -115.795
where: short stacking energy: -41.228
Base-Backbone interact. energy: -0.650
local terms energy: -75.241453
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -12.473
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -12.990
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -199.392407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.392407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.711882 (E_RNA)
where:
Base-Base interactions energy: -130.892
where: short stacking energy: -35.760
Base-Backbone interact. energy: -1.097
local terms energy: -67.722161
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -12.763
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -12.103
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -199.320200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.320200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.601746 (E_RNA)
where:
Base-Base interactions energy: -125.832
where: short stacking energy: -47.975
Base-Backbone interact. energy: -0.068
local terms energy: -75.120127
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -11.313
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -194.696033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.939218 (E_RNA)
where:
Base-Base interactions energy: -125.871
where: short stacking energy: -51.191
Base-Backbone interact. energy: 0.806
local terms energy: -70.034762
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -13.980
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -13.164
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -151.006135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.006135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.609346 (E_RNA)
where:
Base-Base interactions energy: -108.026
where: short stacking energy: -34.242
Base-Backbone interact. energy: -1.698
local terms energy: -47.961494
where:
bonds (distance) C4'-P energy: -12.709
bonds (distance) P-C4' energy: -8.910
flat angles C4'-P-C4' energy: -15.678
flat angles P-C4'-P energy: -2.806
tors. eta vs tors. theta energy: -7.858
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -167.968409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.968409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.637831 (E_RNA)
where:
Base-Base interactions energy: -106.672
where: short stacking energy: -43.872
Base-Backbone interact. energy: -0.601
local terms energy: -64.531666
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -9.132
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -253.408477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.408477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.987727 (E_RNA)
where:
Base-Base interactions energy: -172.593
where: short stacking energy: -81.664
Base-Backbone interact. energy: -0.001
local terms energy: -81.439914
where:
bonds (distance) C4'-P energy: -16.168
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -17.070
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -23.009
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -225.757774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.757774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.203517 (E_RNA)
where:
Base-Base interactions energy: -150.551
where: short stacking energy: -65.516
Base-Backbone interact. energy: -0.485
local terms energy: -75.168202
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -14.337
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -213.786076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.088187 (E_RNA)
where:
Base-Base interactions energy: -138.117
where: short stacking energy: -52.570
Base-Backbone interact. energy: -0.689
local terms energy: -75.819228
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -15.768
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -187.932816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.932816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.309550 (E_RNA)
where:
Base-Base interactions energy: -131.246
where: short stacking energy: -47.046
Base-Backbone interact. energy: 0.292
local terms energy: -57.945099
where:
bonds (distance) C4'-P energy: -11.574
bonds (distance) P-C4' energy: -14.798
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -5.849
tors. eta vs tors. theta energy: -12.875
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -184.313553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.313553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.596517 (E_RNA)
where:
Base-Base interactions energy: -122.377
where: short stacking energy: -45.237
Base-Backbone interact. energy: -0.472
local terms energy: -62.747936
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -13.026
flat angles P-C4'-P energy: -8.100
tors. eta vs tors. theta energy: -12.430
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -189.262654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.262654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.071315 (E_RNA)
where:
Base-Base interactions energy: -129.612
where: short stacking energy: -52.954
Base-Backbone interact. energy: 0.070
local terms energy: -63.181918
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -16.000
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -5.195
tors. eta vs tors. theta energy: -12.578
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -159.280360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.280360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.323851 (E_RNA)
where:
Base-Base interactions energy: -109.894
where: short stacking energy: -41.250
Base-Backbone interact. energy: -0.604
local terms energy: -51.728545
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -7.983
flat angles C4'-P-C4' energy: -10.956
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -7.858
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -141.718333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.391224 (E_RNA)
where:
Base-Base interactions energy: -100.299
where: short stacking energy: -28.479
Base-Backbone interact. energy: -1.825
local terms energy: -47.833753
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -12.331
flat angles C4'-P-C4' energy: -8.559
flat angles P-C4'-P energy: -6.860
tors. eta vs tors. theta energy: -5.237
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.566 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -260.587429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.587429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.424791 (E_RNA)
where:
Base-Base interactions energy: -176.716
where: short stacking energy: -81.311
Base-Backbone interact. energy: -0.001
local terms energy: -84.707299
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -16.969
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -24.148
Dist. restrs. and SS energy: 0.837 (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: 325
Temperature: 0.964286
Total energy: -201.658684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.805139 (E_RNA)
where:
Base-Base interactions energy: -137.192
where: short stacking energy: -53.763
Base-Backbone interact. energy: -0.485
local terms energy: -65.944084
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -11.843
flat angles P-C4'-P energy: -11.059
tors. eta vs tors. theta energy: -12.762
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -221.777663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.434565 (E_RNA)
where:
Base-Base interactions energy: -137.706
where: short stacking energy: -59.525
Base-Backbone interact. energy: -0.347
local terms energy: -84.381497
where:
bonds (distance) C4'-P energy: -16.976
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -20.287
flat angles P-C4'-P energy: -10.270
tors. eta vs tors. theta energy: -17.130
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -206.564030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.564030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.092524 (E_RNA)
where:
Base-Base interactions energy: -131.794
where: short stacking energy: -56.802
Base-Backbone interact. energy: -0.510
local terms energy: -75.788647
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -17.220
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -12.372
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -182.357111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.357111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.546264 (E_RNA)
where:
Base-Base interactions energy: -115.935
where: short stacking energy: -47.557
Base-Backbone interact. energy: -0.539
local terms energy: -66.319942
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -16.491
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -10.881
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -190.133273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.249372 (E_RNA)
where:
Base-Base interactions energy: -128.135
where: short stacking energy: -48.061
Base-Backbone interact. energy: -0.260
local terms energy: -64.376816
where:
bonds (distance) C4'-P energy: -10.887
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -3.335
tors. eta vs tors. theta energy: -14.005
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -181.050436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.050436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.918457 (E_RNA)
where:
Base-Base interactions energy: -123.438
where: short stacking energy: -41.162
Base-Backbone interact. energy: -0.951
local terms energy: -58.892951
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -14.290
flat angles C4'-P-C4' energy: -14.523
flat angles P-C4'-P energy: -2.037
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -133.400220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.400220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.195485 (E_RNA)
where:
Base-Base interactions energy: -90.149
where: short stacking energy: -34.849
Base-Backbone interact. energy: -1.312
local terms energy: -50.207614
where:
bonds (distance) C4'-P energy: -6.474
bonds (distance) P-C4' energy: -11.171
flat angles C4'-P-C4' energy: -12.045
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -8.201
Dist. restrs. and SS energy: 5.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -269.049697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.049697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.291859 (E_RNA)
where:
Base-Base interactions energy: -183.594
where: short stacking energy: -89.586
Base-Backbone interact. energy: -0.005
local terms energy: -85.692311
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -24.546
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -199.847157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.847157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.956172 (E_RNA)
where:
Base-Base interactions energy: -134.118
where: short stacking energy: -54.054
Base-Backbone interact. energy: -0.986
local terms energy: -68.333138
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -16.063
flat angles C4'-P-C4' energy: -9.191
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -15.260
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -223.391824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.391824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.455795 (E_RNA)
where:
Base-Base interactions energy: -151.739
where: short stacking energy: -63.963
Base-Backbone interact. energy: -0.016
local terms energy: -71.701525
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -12.243
flat angles P-C4'-P energy: -8.679
tors. eta vs tors. theta energy: -16.558
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -196.147876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.154420 (E_RNA)
where:
Base-Base interactions energy: -127.286
where: short stacking energy: -50.687
Base-Backbone interact. energy: 0.765
local terms energy: -70.633499
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -14.286
flat angles P-C4'-P energy: -8.344
tors. eta vs tors. theta energy: -15.469
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: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -201.028915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.516556 (E_RNA)
where:
Base-Base interactions energy: -130.056
where: short stacking energy: -48.962
Base-Backbone interact. energy: -0.149
local terms energy: -71.416192
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -12.006
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -188.825458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.825458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.835223 (E_RNA)
where:
Base-Base interactions energy: -123.196
where: short stacking energy: -44.466
Base-Backbone interact. energy: -0.565
local terms energy: -66.074093
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -15.703
flat angles C4'-P-C4' energy: -11.307
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -11.255
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: 7, replica: 7
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -142.671387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.862096 (E_RNA)
where:
Base-Base interactions energy: -97.899
where: short stacking energy: -37.487
Base-Backbone interact. energy: -1.416
local terms energy: -48.543273
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -12.400
flat angles C4'-P-C4' energy: -7.203
flat angles P-C4'-P energy: -9.201
tors. eta vs tors. theta energy: -7.823
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -165.619645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.619645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.027306 (E_RNA)
where:
Base-Base interactions energy: -113.556
where: short stacking energy: -38.667
Base-Backbone interact. energy: -0.479
local terms energy: -52.888268
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -11.348
flat angles C4'-P-C4' energy: -10.750
flat angles P-C4'-P energy: -8.808
tors. eta vs tors. theta energy: -6.016
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -261.267783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.267783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.485125 (E_RNA)
where:
Base-Base interactions energy: -182.872
where: short stacking energy: -85.231
Base-Backbone interact. energy: -0.001
local terms energy: -78.612418
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -24.435
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -227.540290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.682685 (E_RNA)
where:
Base-Base interactions energy: -152.177
where: short stacking energy: -63.527
Base-Backbone interact. energy: -0.088
local terms energy: -75.417681
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -204.615320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.615320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.765796 (E_RNA)
where:
Base-Base interactions energy: -137.785
where: short stacking energy: -50.665
Base-Backbone interact. energy: -1.391
local terms energy: -68.640255
where:
bonds (distance) C4'-P energy: -14.409
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -12.747
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -206.417586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.417586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.592067 (E_RNA)
where:
Base-Base interactions energy: -140.426
where: short stacking energy: -58.621
Base-Backbone interact. energy: -0.535
local terms energy: -65.631183
where:
bonds (distance) C4'-P energy: -11.402
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -10.494
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -13.925
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -213.799096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.799096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.471523 (E_RNA)
where:
Base-Base interactions energy: -144.283
where: short stacking energy: -58.160
Base-Backbone interact. energy: -0.135
local terms energy: -70.052964
where:
bonds (distance) C4'-P energy: -14.002
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -7.767
tors. eta vs tors. theta energy: -16.405
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -168.868427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.868427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.944096 (E_RNA)
where:
Base-Base interactions energy: -105.186
where: short stacking energy: -41.466
Base-Backbone interact. energy: 0.358
local terms energy: -65.116251
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -11.672
flat angles P-C4'-P energy: -6.801
tors. eta vs tors. theta energy: -12.519
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -158.059944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.059944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.806972 (E_RNA)
where:
Base-Base interactions energy: -98.417
where: short stacking energy: -37.275
Base-Backbone interact. energy: -1.855
local terms energy: -59.075836
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -11.753
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -9.735
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -151.593445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.393988 (E_RNA)
where:
Base-Base interactions energy: -103.619
where: short stacking energy: -29.581
Base-Backbone interact. energy: -0.650
local terms energy: -48.700224
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: -5.350
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -260.981025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.981025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.425358 (E_RNA)
where:
Base-Base interactions energy: -170.343
where: short stacking energy: -83.177
Base-Backbone interact. energy: -0.000
local terms energy: -91.082321
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -19.055
flat angles P-C4'-P energy: -9.716
tors. eta vs tors. theta energy: -25.363
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -226.990695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.012446 (E_RNA)
where:
Base-Base interactions energy: -156.049
where: short stacking energy: -69.006
Base-Backbone interact. energy: -0.531
local terms energy: -70.432615
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -14.628
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -6.763
tors. eta vs tors. theta energy: -17.693
Dist. restrs. and SS energy: 0.022 (S_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: -208.373225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.373225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.695400 (E_RNA)
where:
Base-Base interactions energy: -132.237
where: short stacking energy: -53.483
Base-Backbone interact. energy: -0.464
local terms energy: -75.993940
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -12.080
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -190.248401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.248401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.617790 (E_RNA)
where:
Base-Base interactions energy: -130.661
where: short stacking energy: -38.268
Base-Backbone interact. energy: -0.780
local terms energy: -62.449839
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -12.683
flat angles C4'-P-C4' energy: -12.312
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -10.285
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -202.445042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.445042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.485729 (E_RNA)
where:
Base-Base interactions energy: -130.710
where: short stacking energy: -52.513
Base-Backbone interact. energy: -0.092
local terms energy: -71.683730
where:
bonds (distance) C4'-P energy: -9.223
bonds (distance) P-C4' energy: -17.467
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -17.719
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -167.175752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.075175 (E_RNA)
where:
Base-Base interactions energy: -111.984
where: short stacking energy: -45.237
Base-Backbone interact. energy: -0.581
local terms energy: -56.604037
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -15.108
flat angles P-C4'-P energy: -5.178
tors. eta vs tors. theta energy: -12.206
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -155.251464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.251464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.783334 (E_RNA)
where:
Base-Base interactions energy: -110.954
where: short stacking energy: -30.898
Base-Backbone interact. energy: -0.653
local terms energy: -52.312336
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -10.245
flat angles C4'-P-C4' energy: -10.619
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -7.768
Dist. restrs. and SS energy: 7.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -145.790366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.952681 (E_RNA)
where:
Base-Base interactions energy: -95.131
where: short stacking energy: -36.013
Base-Backbone interact. energy: 1.950
local terms energy: -53.771772
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -11.096
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -1.828
tors. eta vs tors. theta energy: -9.110
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -266.435560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.435560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.742478 (E_RNA)
where:
Base-Base interactions energy: -176.752
where: short stacking energy: -84.462
Base-Backbone interact. energy: -0.000
local terms energy: -89.990576
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -18.559
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -23.642
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -231.395430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.395430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.550255 (E_RNA)
where:
Base-Base interactions energy: -149.667
where: short stacking energy: -62.481
Base-Backbone interact. energy: -0.693
local terms energy: -81.190507
where:
bonds (distance) C4'-P energy: -16.928
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -16.684
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -214.655185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.655185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.983226 (E_RNA)
where:
Base-Base interactions energy: -133.878
where: short stacking energy: -56.405
Base-Backbone interact. energy: -0.635
local terms energy: -80.470298
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -18.223
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -199.474532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.694751 (E_RNA)
where:
Base-Base interactions energy: -132.573
where: short stacking energy: -56.235
Base-Backbone interact. energy: -0.288
local terms energy: -68.104893
where:
bonds (distance) C4'-P energy: -16.319
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -8.566
tors. eta vs tors. theta energy: -10.860
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -193.743852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.070338 (E_RNA)
where:
Base-Base interactions energy: -131.193
where: short stacking energy: -52.171
Base-Backbone interact. energy: 1.483
local terms energy: -66.754058
where:
bonds (distance) C4'-P energy: -17.006
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -15.653
flat angles P-C4'-P energy: -7.625
tors. eta vs tors. theta energy: -11.753
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -162.512995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.512995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.072502 (E_RNA)
where:
Base-Base interactions energy: -114.923
where: short stacking energy: -45.156
Base-Backbone interact. energy: 0.831
local terms energy: -48.980255
where:
bonds (distance) C4'-P energy: -10.599
bonds (distance) P-C4' energy: -9.602
flat angles C4'-P-C4' energy: -12.908
flat angles P-C4'-P energy: -1.764
tors. eta vs tors. theta energy: -14.107
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -167.480900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.480900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.590117 (E_RNA)
where:
Base-Base interactions energy: -115.020
where: short stacking energy: -43.332
Base-Backbone interact. energy: 1.993
local terms energy: -59.747700
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -13.707
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -10.619
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -129.581099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.581099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.864858 (E_RNA)
where:
Base-Base interactions energy: -82.939
where: short stacking energy: -30.569
Base-Backbone interact. energy: 0.492
local terms energy: -50.418422
where:
bonds (distance) C4'-P energy: -12.771
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -9.401
flat angles P-C4'-P energy: -5.567
tors. eta vs tors. theta energy: -6.741
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -265.170257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.170257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.486858 (E_RNA)
where:
Base-Base interactions energy: -179.117
where: short stacking energy: -87.158
Base-Backbone interact. energy: -0.020
local terms energy: -86.350013
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -15.345
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -24.770
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -222.423353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.423353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.426596 (E_RNA)
where:
Base-Base interactions energy: -148.795
where: short stacking energy: -63.032
Base-Backbone interact. energy: -0.634
local terms energy: -74.003802
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -12.475
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -15.312
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -219.182098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.182098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.541587 (E_RNA)
where:
Base-Base interactions energy: -140.872
where: short stacking energy: -52.323
Base-Backbone interact. energy: -0.152
local terms energy: -79.047956
where:
bonds (distance) C4'-P energy: -13.802
bonds (distance) P-C4' energy: -19.371
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -15.677
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -202.586899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.561077 (E_RNA)
where:
Base-Base interactions energy: -133.714
where: short stacking energy: -50.479
Base-Backbone interact. energy: -0.343
local terms energy: -69.504117
where:
bonds (distance) C4'-P energy: -10.991
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -10.451
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: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -165.539140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.539140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.755998 (E_RNA)
where:
Base-Base interactions energy: -105.324
where: short stacking energy: -43.345
Base-Backbone interact. energy: -0.775
local terms energy: -63.656841
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -16.319
flat angles P-C4'-P energy: -7.960
tors. eta vs tors. theta energy: -11.419
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -174.245166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.245166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.246512 (E_RNA)
where:
Base-Base interactions energy: -119.072
where: short stacking energy: -43.053
Base-Backbone interact. energy: -0.715
local terms energy: -56.631338
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -19.333
flat angles C4'-P-C4' energy: -4.553
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -11.813
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -155.675800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.675800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.428256 (E_RNA)
where:
Base-Base interactions energy: -100.116
where: short stacking energy: -34.693
Base-Backbone interact. energy: 0.602
local terms energy: -56.914451
where:
bonds (distance) C4'-P energy: -13.725
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -9.990
flat angles P-C4'-P energy: -3.090
tors. eta vs tors. theta energy: -9.881
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: 8, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -159.603758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.603758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.883568 (E_RNA)
where:
Base-Base interactions energy: -106.895
where: short stacking energy: -33.071
Base-Backbone interact. energy: -0.715
local terms energy: -55.560107
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -10.046
flat angles P-C4'-P energy: -8.338
tors. eta vs tors. theta energy: -6.350
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -264.470385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.470385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.167617 (E_RNA)
where:
Base-Base interactions energy: -177.579
where: short stacking energy: -86.365
Base-Backbone interact. energy: -0.001
local terms energy: -87.587882
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -24.931
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: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -223.048185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.466380 (E_RNA)
where:
Base-Base interactions energy: -145.006
where: short stacking energy: -58.412
Base-Backbone interact. energy: -0.419
local terms energy: -78.041472
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -17.255
flat angles C4'-P-C4' energy: -12.937
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -17.265
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: 3, replica: 6
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -219.682864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.682864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.810368 (E_RNA)
where:
Base-Base interactions energy: -141.777
where: short stacking energy: -55.475
Base-Backbone interact. energy: -0.512
local terms energy: -77.521031
where:
bonds (distance) C4'-P energy: -12.883
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -15.145
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -181.171587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.257409 (E_RNA)
where:
Base-Base interactions energy: -114.342
where: short stacking energy: -45.457
Base-Backbone interact. energy: -0.583
local terms energy: -68.331905
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -14.676
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -9.469
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -165.226731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.226731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.697407 (E_RNA)
where:
Base-Base interactions energy: -103.416
where: short stacking energy: -39.513
Base-Backbone interact. energy: 1.010
local terms energy: -64.291052
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -5.811
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -10.661
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -198.219673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.423015 (E_RNA)
where:
Base-Base interactions energy: -128.332
where: short stacking energy: -46.265
Base-Backbone interact. energy: -0.322
local terms energy: -69.768655
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -11.672
flat angles C4'-P-C4' energy: -13.945
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -11.145
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -163.752119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.526724 (E_RNA)
where:
Base-Base interactions energy: -105.609
where: short stacking energy: -31.058
Base-Backbone interact. energy: -1.333
local terms energy: -61.830787
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -10.971
flat angles C4'-P-C4' energy: -13.388
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -11.865
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -151.534147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.534147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.561285 (E_RNA)
where:
Base-Base interactions energy: -103.682
where: short stacking energy: -38.213
Base-Backbone interact. energy: -0.563
local terms energy: -55.142914
where:
bonds (distance) C4'-P energy: -11.264
bonds (distance) P-C4' energy: -12.925
flat angles C4'-P-C4' energy: -12.589
flat angles P-C4'-P energy: -10.256
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -267.579547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.579547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.117566 (E_RNA)
where:
Base-Base interactions energy: -177.641
where: short stacking energy: -84.519
Base-Backbone interact. energy: -0.004
local terms energy: -90.473317
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -14.568
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -23.776
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -231.015722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.015722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.052358 (E_RNA)
where:
Base-Base interactions energy: -151.739
where: short stacking energy: -68.385
Base-Backbone interact. energy: -0.714
local terms energy: -79.600020
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -15.941
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -16.160
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: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -208.230595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.545974 (E_RNA)
where:
Base-Base interactions energy: -134.840
where: short stacking energy: -53.895
Base-Backbone interact. energy: -0.099
local terms energy: -73.791908
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -13.739
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -14.264
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -204.334231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.591437 (E_RNA)
where:
Base-Base interactions energy: -141.412
where: short stacking energy: -48.800
Base-Backbone interact. energy: 0.161
local terms energy: -63.340503
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -14.105
flat angles C4'-P-C4' energy: -15.436
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -9.834
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -185.388081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.906885 (E_RNA)
where:
Base-Base interactions energy: -120.400
where: short stacking energy: -44.090
Base-Backbone interact. energy: -1.052
local terms energy: -67.928734
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -20.500
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -5.660
tors. eta vs tors. theta energy: -11.897
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -169.775462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.775462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.749694 (E_RNA)
where:
Base-Base interactions energy: -111.946
where: short stacking energy: -46.435
Base-Backbone interact. energy: 0.213
local terms energy: -62.300839
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -14.553
flat angles C4'-P-C4' energy: -9.580
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -11.582
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -152.085410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.085410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.955474 (E_RNA)
where:
Base-Base interactions energy: -102.895
where: short stacking energy: -39.786
Base-Backbone interact. energy: -0.229
local terms energy: -50.916933
where:
bonds (distance) C4'-P energy: -9.172
bonds (distance) P-C4' energy: -8.910
flat angles C4'-P-C4' energy: -12.264
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -9.692
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -130.034844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.472765 (E_RNA)
where:
Base-Base interactions energy: -74.848
where: short stacking energy: -31.669
Base-Backbone interact. energy: -1.121
local terms energy: -57.503665
where:
bonds (distance) C4'-P energy: -12.738
bonds (distance) P-C4' energy: -17.139
flat angles C4'-P-C4' energy: -13.736
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -5.331
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -269.580495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.580495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.922529 (E_RNA)
where:
Base-Base interactions energy: -183.641
where: short stacking energy: -84.283
Base-Backbone interact. energy: -0.001
local terms energy: -86.280573
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -15.566
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -25.931
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -207.111430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.111430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.363897 (E_RNA)
where:
Base-Base interactions energy: -134.432
where: short stacking energy: -56.765
Base-Backbone interact. energy: -0.010
local terms energy: -72.921984
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -18.500
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -221.000194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.399300 (E_RNA)
where:
Base-Base interactions energy: -147.677
where: short stacking energy: -61.761
Base-Backbone interact. energy: -0.733
local terms energy: -72.989553
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -14.461
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -15.235
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -190.518314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.518314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.984318 (E_RNA)
where:
Base-Base interactions energy: -121.160
where: short stacking energy: -41.914
Base-Backbone interact. energy: -0.642
local terms energy: -69.182569
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -12.913
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -11.258
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -180.410716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.993987 (E_RNA)
where:
Base-Base interactions energy: -123.390
where: short stacking energy: -47.750
Base-Backbone interact. energy: -0.097
local terms energy: -63.750255
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -13.837
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -6.473
tors. eta vs tors. theta energy: -10.946
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -168.218482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.921614 (E_RNA)
where:
Base-Base interactions energy: -107.130
where: short stacking energy: -38.598
Base-Backbone interact. energy: -0.816
local terms energy: -62.976023
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -11.514
flat angles C4'-P-C4' energy: -13.456
flat angles P-C4'-P energy: -8.267
tors. eta vs tors. theta energy: -11.621
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: 7, replica: 4
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -158.213166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.213166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.006996 (E_RNA)
where:
Base-Base interactions energy: -105.743
where: short stacking energy: -41.329
Base-Backbone interact. energy: 1.001
local terms energy: -58.271066
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -14.999
flat angles C4'-P-C4' energy: -10.598
flat angles P-C4'-P energy: -9.751
tors. eta vs tors. theta energy: -8.824
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -81.611967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.611967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.581573 (E_RNA)
where:
Base-Base interactions energy: -56.340
where: short stacking energy: -17.641
Base-Backbone interact. energy: 0.781
local terms energy: -40.022725
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -13.931
flat angles C4'-P-C4' energy: -7.937
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: 2.738
Dist. restrs. and SS energy: 13.970 (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: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -269.793451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.914054 (E_RNA)
where:
Base-Base interactions energy: -176.080
where: short stacking energy: -83.737
Base-Backbone interact. energy: -0.002
local terms energy: -93.832197
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -27.029
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -204.560448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.560448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.775078 (E_RNA)
where:
Base-Base interactions energy: -133.920
where: short stacking energy: -55.900
Base-Backbone interact. energy: 0.121
local terms energy: -71.471115
where:
bonds (distance) C4'-P energy: -12.136
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -18.379
flat angles P-C4'-P energy: -11.634
tors. eta vs tors. theta energy: -13.217
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -208.247573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.512452 (E_RNA)
where:
Base-Base interactions energy: -135.574
where: short stacking energy: -58.789
Base-Backbone interact. energy: -0.858
local terms energy: -72.079789
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -12.014
flat angles P-C4'-P energy: -12.373
tors. eta vs tors. theta energy: -14.736
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -198.338275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.678407 (E_RNA)
where:
Base-Base interactions energy: -126.428
where: short stacking energy: -51.692
Base-Backbone interact. energy: -1.090
local terms energy: -71.160685
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -12.970
flat angles P-C4'-P energy: -6.861
tors. eta vs tors. theta energy: -14.305
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -186.595170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.595170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.281759 (E_RNA)
where:
Base-Base interactions energy: -124.183
where: short stacking energy: -49.242
Base-Backbone interact. energy: -0.695
local terms energy: -65.554500
where:
bonds (distance) C4'-P energy: -11.200
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -15.644
flat angles P-C4'-P energy: -10.540
tors. eta vs tors. theta energy: -12.669
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -177.547505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.367442 (E_RNA)
where:
Base-Base interactions energy: -123.910
where: short stacking energy: -48.081
Base-Backbone interact. energy: -0.226
local terms energy: -57.246094
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -7.878
flat angles C4'-P-C4' energy: -17.060
flat angles P-C4'-P energy: -6.639
tors. eta vs tors. theta energy: -10.908
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -106.464335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.518576 (E_RNA)
where:
Base-Base interactions energy: -67.019
where: short stacking energy: -18.686
Base-Backbone interact. energy: -0.327
local terms energy: -48.199612
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -10.305
flat angles P-C4'-P energy: -6.530
tors. eta vs tors. theta energy: 0.529
Dist. restrs. and SS energy: 7.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -105.270020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.233685 (E_RNA)
where:
Base-Base interactions energy: -77.458
where: short stacking energy: -19.398
Base-Backbone interact. energy: -0.598
local terms energy: -38.267508
where:
bonds (distance) C4'-P energy: -9.184
bonds (distance) P-C4' energy: -11.580
flat angles C4'-P-C4' energy: -5.342
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -0.409
Dist. restrs. and SS energy: 7.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -270.469460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.469460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.724241 (E_RNA)
where:
Base-Base interactions energy: -177.663
where: short stacking energy: -88.987
Base-Backbone interact. energy: -0.001
local terms energy: -93.060071
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -26.276
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -223.390598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.390598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.415496 (E_RNA)
where:
Base-Base interactions energy: -147.116
where: short stacking energy: -63.671
Base-Backbone interact. energy: -0.778
local terms energy: -76.521075
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -16.265
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: -16.210
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: 3, replica: 6
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -205.708029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.708029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.923833 (E_RNA)
where:
Base-Base interactions energy: -135.377
where: short stacking energy: -54.082
Base-Backbone interact. energy: -0.025
local terms energy: -70.846906
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -12.991
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -194.377801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.377801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.527757 (E_RNA)
where:
Base-Base interactions energy: -117.653
where: short stacking energy: -53.019
Base-Backbone interact. energy: -0.077
local terms energy: -80.683766
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -15.785
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -186.733872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.733872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.090895 (E_RNA)
where:
Base-Base interactions energy: -119.186
where: short stacking energy: -45.048
Base-Backbone interact. energy: -0.516
local terms energy: -67.388607
where:
bonds (distance) C4'-P energy: -15.379
bonds (distance) P-C4' energy: -14.485
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -8.779
tors. eta vs tors. theta energy: -13.816
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: 6, replica: 2
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -182.013084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.294542 (E_RNA)
where:
Base-Base interactions energy: -116.865
where: short stacking energy: -40.529
Base-Backbone interact. energy: -0.468
local terms energy: -68.331857
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -13.527
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -10.529
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -116.972884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.864296 (E_RNA)
where:
Base-Base interactions energy: -72.468
where: short stacking energy: -22.916
Base-Backbone interact. energy: -0.781
local terms energy: -50.563789
where:
bonds (distance) C4'-P energy: -10.357
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -9.376
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -5.461
Dist. restrs. and SS energy: 4.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -121.160345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.160345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.442955 (E_RNA)
where:
Base-Base interactions energy: -76.520
where: short stacking energy: -33.800
Base-Backbone interact. energy: -0.751
local terms energy: -52.097910
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -10.129
flat angles C4'-P-C4' energy: -7.444
flat angles P-C4'-P energy: -6.207
tors. eta vs tors. theta energy: -11.337
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -267.916015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.916015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.482068 (E_RNA)
where:
Base-Base interactions energy: -176.797
where: short stacking energy: -85.871
Base-Backbone interact. energy: -0.001
local terms energy: -91.683702
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -26.062
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: 8
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -224.343524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.343524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.422252 (E_RNA)
where:
Base-Base interactions energy: -148.653
where: short stacking energy: -61.571
Base-Backbone interact. energy: -0.733
local terms energy: -75.036657
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -8.225
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -220.531905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.531905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.793942 (E_RNA)
where:
Base-Base interactions energy: -147.723
where: short stacking energy: -63.103
Base-Backbone interact. energy: -0.122
local terms energy: -72.949327
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -19.222
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -192.948997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.170482 (E_RNA)
where:
Base-Base interactions energy: -121.836
where: short stacking energy: -44.399
Base-Backbone interact. energy: -0.525
local terms energy: -72.809099
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -14.787
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -16.173
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: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -185.165405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.165405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.678846 (E_RNA)
where:
Base-Base interactions energy: -117.288
where: short stacking energy: -43.558
Base-Backbone interact. energy: -0.692
local terms energy: -70.511647
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -15.035
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -11.435
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -176.415432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.916555 (E_RNA)
where:
Base-Base interactions energy: -119.135
where: short stacking energy: -46.092
Base-Backbone interact. energy: 0.147
local terms energy: -58.929113
where:
bonds (distance) C4'-P energy: -10.792
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -9.009
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -11.785
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -137.718789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.718789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.213022 (E_RNA)
where:
Base-Base interactions energy: -85.995
where: short stacking energy: -41.806
Base-Backbone interact. energy: -0.513
local terms energy: -60.324375
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -15.212
flat angles C4'-P-C4' energy: -13.665
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -9.364
Dist. restrs. and SS energy: 7.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -141.032691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.032691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.125433 (E_RNA)
where:
Base-Base interactions energy: -95.443
where: short stacking energy: -32.371
Base-Backbone interact. energy: 0.211
local terms energy: -57.867679
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -10.042
flat angles C4'-P-C4' energy: -11.435
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -11.893
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.974 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -270.545089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.229049 (E_RNA)
where:
Base-Base interactions energy: -180.303
where: short stacking energy: -87.107
Base-Backbone interact. energy: -0.009
local terms energy: -90.917721
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -18.541
flat angles C4'-P-C4' energy: -19.408
flat angles P-C4'-P energy: -10.592
tors. eta vs tors. theta energy: -26.850
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -233.305259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.422379 (E_RNA)
where:
Base-Base interactions energy: -150.225
where: short stacking energy: -65.854
Base-Backbone interact. energy: -0.565
local terms energy: -82.632702
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -17.219
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -222.983253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.983253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.666803 (E_RNA)
where:
Base-Base interactions energy: -140.588
where: short stacking energy: -66.950
Base-Backbone interact. energy: 0.181
local terms energy: -83.260453
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -17.203
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: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -173.633983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.317354 (E_RNA)
where:
Base-Base interactions energy: -115.593
where: short stacking energy: -36.120
Base-Backbone interact. energy: -0.402
local terms energy: -62.322792
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -12.842
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -4.822
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -193.077499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.144481 (E_RNA)
where:
Base-Base interactions energy: -118.371
where: short stacking energy: -51.058
Base-Backbone interact. energy: -0.514
local terms energy: -75.333354
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -16.129
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -18.294
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -183.642413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.642413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.087782 (E_RNA)
where:
Base-Base interactions energy: -119.290
where: short stacking energy: -41.398
Base-Backbone interact. energy: -0.358
local terms energy: -64.440459
where:
bonds (distance) C4'-P energy: -18.098
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -12.050
flat angles P-C4'-P energy: -5.064
tors. eta vs tors. theta energy: -9.863
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -133.241227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.241227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.363807 (E_RNA)
where:
Base-Base interactions energy: -81.402
where: short stacking energy: -37.848
Base-Backbone interact. energy: -0.622
local terms energy: -58.437219
where:
bonds (distance) C4'-P energy: -12.746
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -12.390
flat angles P-C4'-P energy: -6.137
tors. eta vs tors. theta energy: -11.193
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -158.012016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.012016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.105018 (E_RNA)
where:
Base-Base interactions energy: -106.223
where: short stacking energy: -36.057
Base-Backbone interact. energy: -0.371
local terms energy: -58.164899
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -12.918
flat angles C4'-P-C4' energy: -5.340
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -15.079
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -259.476638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.476638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.662703 (E_RNA)
where:
Base-Base interactions energy: -174.899
where: short stacking energy: -80.581
Base-Backbone interact. energy: -0.005
local terms energy: -84.758999
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -8.230
tors. eta vs tors. theta energy: -24.980
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -224.193617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.193617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.841801 (E_RNA)
where:
Base-Base interactions energy: -146.288
where: short stacking energy: -61.566
Base-Backbone interact. energy: -0.981
local terms energy: -77.572554
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -16.129
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -205.586569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.586569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.706028 (E_RNA)
where:
Base-Base interactions energy: -135.671
where: short stacking energy: -56.438
Base-Backbone interact. energy: -0.005
local terms energy: -70.030582
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -16.238
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -174.709906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.709906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.941406 (E_RNA)
where:
Base-Base interactions energy: -113.698
where: short stacking energy: -39.546
Base-Backbone interact. energy: -0.340
local terms energy: -60.975304
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -11.959
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -8.242
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -188.481499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.573930 (E_RNA)
where:
Base-Base interactions energy: -123.327
where: short stacking energy: -52.717
Base-Backbone interact. energy: -0.721
local terms energy: -67.525750
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -13.270
flat angles C4'-P-C4' energy: -17.472
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -13.895
Dist. restrs. and SS energy: 3.092 (S_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: 338
Temperature: 1.221429
Total energy: -185.734981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.734981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.450758 (E_RNA)
where:
Base-Base interactions energy: -118.734
where: short stacking energy: -41.389
Base-Backbone interact. energy: -0.899
local terms energy: -67.817240
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -20.317
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -9.047
tors. eta vs tors. theta energy: -11.048
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -135.506100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.506100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.914917 (E_RNA)
where:
Base-Base interactions energy: -94.731
where: short stacking energy: -32.858
Base-Backbone interact. energy: -0.675
local terms energy: -51.427685
where:
bonds (distance) C4'-P energy: -10.645
bonds (distance) P-C4' energy: -14.629
flat angles C4'-P-C4' energy: -11.592
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 8.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -135.164169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.164169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.159937 (E_RNA)
where:
Base-Base interactions energy: -90.585
where: short stacking energy: -36.115
Base-Backbone interact. energy: -1.173
local terms energy: -46.497765
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -11.038
flat angles C4'-P-C4' energy: -4.026
flat angles P-C4'-P energy: -2.274
tors. eta vs tors. theta energy: -12.843
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -264.102534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.102534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.336621 (E_RNA)
where:
Base-Base interactions energy: -175.544
where: short stacking energy: -79.291
Base-Backbone interact. energy: -0.012
local terms energy: -88.779913
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -22.602
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -224.606011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.606011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.967787 (E_RNA)
where:
Base-Base interactions energy: -150.129
where: short stacking energy: -63.768
Base-Backbone interact. energy: -0.004
local terms energy: -74.982953
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -216.231054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.384094 (E_RNA)
where:
Base-Base interactions energy: -143.328
where: short stacking energy: -58.418
Base-Backbone interact. energy: -0.094
local terms energy: -72.962257
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -9.406
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -13.991
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -198.138404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.138404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.882462 (E_RNA)
where:
Base-Base interactions energy: -125.428
where: short stacking energy: -50.115
Base-Backbone interact. energy: -0.684
local terms energy: -72.770713
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -194.805215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.805215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.373551 (E_RNA)
where:
Base-Base interactions energy: -127.144
where: short stacking energy: -45.210
Base-Backbone interact. energy: 0.594
local terms energy: -68.823969
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -13.640
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -12.481
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -177.627507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.627507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.283975 (E_RNA)
where:
Base-Base interactions energy: -118.046
where: short stacking energy: -45.670
Base-Backbone interact. energy: -0.065
local terms energy: -60.248828
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -9.393
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -8.482
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -153.241316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.241316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.187195 (E_RNA)
where:
Base-Base interactions energy: -109.056
where: short stacking energy: -37.931
Base-Backbone interact. energy: 1.374
local terms energy: -53.058169
where:
bonds (distance) C4'-P energy: -9.022
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -5.644
tors. eta vs tors. theta energy: -8.342
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -129.828367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.828367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.434563 (E_RNA)
where:
Base-Base interactions energy: -80.616
where: short stacking energy: -34.533
Base-Backbone interact. energy: -0.282
local terms energy: -59.308697
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -14.237
flat angles C4'-P-C4' energy: -7.608
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -14.374
Dist. restrs. and SS energy: 8.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -261.151064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.151064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.552811 (E_RNA)
where:
Base-Base interactions energy: -174.322
where: short stacking energy: -80.332
Base-Backbone interact. energy: -0.004
local terms energy: -87.227195
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -26.477
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -222.809516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.988892 (E_RNA)
where:
Base-Base interactions energy: -148.577
where: short stacking energy: -60.393
Base-Backbone interact. energy: -0.006
local terms energy: -74.406245
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -15.036
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -16.903
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -207.740864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.989900 (E_RNA)
where:
Base-Base interactions energy: -135.645
where: short stacking energy: -59.927
Base-Backbone interact. energy: 0.432
local terms energy: -72.777302
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -15.426
flat angles P-C4'-P energy: -8.285
tors. eta vs tors. theta energy: -16.526
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -208.645426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.645426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.239121 (E_RNA)
where:
Base-Base interactions energy: -131.180
where: short stacking energy: -55.492
Base-Backbone interact. energy: -0.833
local terms energy: -77.225917
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -11.793
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -18.212
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -197.162368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.162368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.353896 (E_RNA)
where:
Base-Base interactions energy: -136.867
where: short stacking energy: -51.260
Base-Backbone interact. energy: 0.749
local terms energy: -62.523834
where:
bonds (distance) C4'-P energy: -11.711
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -13.576
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -172.673303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.673303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.313679 (E_RNA)
where:
Base-Base interactions energy: -113.170
where: short stacking energy: -41.503
Base-Backbone interact. energy: -0.763
local terms energy: -62.380377
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -16.409
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -4.597
Dist. restrs. and SS energy: 3.640 (S_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: -161.456657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.456657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.462546 (E_RNA)
where:
Base-Base interactions energy: -106.242
where: short stacking energy: -53.157
Base-Backbone interact. energy: 0.623
local terms energy: -64.128246
where:
bonds (distance) C4'-P energy: -15.816
bonds (distance) P-C4' energy: -12.759
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -14.532
Dist. restrs. and SS energy: 8.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -150.323882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.645151 (E_RNA)
where:
Base-Base interactions energy: -107.802
where: short stacking energy: -38.767
Base-Backbone interact. energy: -1.073
local terms energy: -49.775051
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -11.068
flat angles C4'-P-C4' energy: -11.701
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: -6.005
Dist. restrs. and SS energy: 7.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -262.395904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.395904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.470744 (E_RNA)
where:
Base-Base interactions energy: -180.513
where: short stacking energy: -93.266
Base-Backbone interact. energy: -0.176
local terms energy: -82.781413
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -11.811
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -23.605
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: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -204.672739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.672739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.236191 (E_RNA)
where:
Base-Base interactions energy: -130.217
where: short stacking energy: -42.694
Base-Backbone interact. energy: -0.538
local terms energy: -74.481239
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -12.524
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -16.790
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: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -214.057087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.057087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.630985 (E_RNA)
where:
Base-Base interactions energy: -138.256
where: short stacking energy: -59.958
Base-Backbone interact. energy: -0.015
local terms energy: -76.360252
where:
bonds (distance) C4'-P energy: -13.185
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -18.482
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -207.675447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.675447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.298526 (E_RNA)
where:
Base-Base interactions energy: -132.947
where: short stacking energy: -55.451
Base-Backbone interact. energy: -1.083
local terms energy: -74.578115
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -10.693
tors. eta vs tors. theta energy: -13.383
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -220.390244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.548559 (E_RNA)
where:
Base-Base interactions energy: -143.288
where: short stacking energy: -55.925
Base-Backbone interact. energy: -0.697
local terms energy: -76.564032
where:
bonds (distance) C4'-P energy: -12.162
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -16.513
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -16.366
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -155.884267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.297368 (E_RNA)
where:
Base-Base interactions energy: -113.034
where: short stacking energy: -40.552
Base-Backbone interact. energy: 0.420
local terms energy: -44.682893
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -0.738
flat angles P-C4'-P energy: -2.470
tors. eta vs tors. theta energy: -12.668
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -150.246098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.246098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.992355 (E_RNA)
where:
Base-Base interactions energy: -94.947
where: short stacking energy: -38.960
Base-Backbone interact. energy: 1.022
local terms energy: -66.067675
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -12.172
flat angles C4'-P-C4' energy: -13.262
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -11.836
Dist. restrs. and SS energy: 9.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -128.951549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.055788 (E_RNA)
where:
Base-Base interactions energy: -87.210
where: short stacking energy: -24.219
Base-Backbone interact. energy: 1.225
local terms energy: -51.069954
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -15.546
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -2.049
tors. eta vs tors. theta energy: -4.973
Dist. restrs. and SS energy: 8.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -262.311354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.509009 (E_RNA)
where:
Base-Base interactions energy: -179.131
where: short stacking energy: -86.396
Base-Backbone interact. energy: -0.039
local terms energy: -83.339391
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -14.591
flat angles C4'-P-C4' energy: -17.087
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -24.770
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -210.238784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.551116 (E_RNA)
where:
Base-Base interactions energy: -140.069
where: short stacking energy: -54.543
Base-Backbone interact. energy: -0.270
local terms energy: -70.212752
where:
bonds (distance) C4'-P energy: -17.603
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -5.258
tors. eta vs tors. theta energy: -17.486
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -218.249567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.249567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.407522 (E_RNA)
where:
Base-Base interactions energy: -138.457
where: short stacking energy: -57.408
Base-Backbone interact. energy: -1.501
local terms energy: -78.449355
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -14.796
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -199.901638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.335719 (E_RNA)
where:
Base-Base interactions energy: -127.473
where: short stacking energy: -50.438
Base-Backbone interact. energy: -0.107
local terms energy: -72.756184
where:
bonds (distance) C4'-P energy: -14.976
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -16.121
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -15.484
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -182.463592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.463592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.879477 (E_RNA)
where:
Base-Base interactions energy: -122.871
where: short stacking energy: -49.394
Base-Backbone interact. energy: -0.658
local terms energy: -59.349845
where:
bonds (distance) C4'-P energy: -9.790
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -15.593
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -9.376
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -191.509689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.509689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.180859 (E_RNA)
where:
Base-Base interactions energy: -125.653
where: short stacking energy: -48.247
Base-Backbone interact. energy: -0.760
local terms energy: -65.935312
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -9.831
flat angles P-C4'-P energy: -8.260
tors. eta vs tors. theta energy: -14.955
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -142.386872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.340427 (E_RNA)
where:
Base-Base interactions energy: -99.167
where: short stacking energy: -36.633
Base-Backbone interact. energy: -0.950
local terms energy: -45.223423
where:
bonds (distance) C4'-P energy: -12.411
bonds (distance) P-C4' energy: -10.529
flat angles C4'-P-C4' energy: -12.502
flat angles P-C4'-P energy: -4.450
tors. eta vs tors. theta energy: -5.332
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: 8, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -99.421729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.421729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.208125 (E_RNA)
where:
Base-Base interactions energy: -63.285
where: short stacking energy: -19.463
Base-Backbone interact. energy: 2.480
local terms energy: -42.403158
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -13.910
flat angles C4'-P-C4' energy: -6.790
flat angles P-C4'-P energy: -4.468
tors. eta vs tors. theta energy: -1.584
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: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -267.006034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.006034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.380879 (E_RNA)
where:
Base-Base interactions energy: -177.694
where: short stacking energy: -82.767
Base-Backbone interact. energy: -0.003
local terms energy: -89.960070
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -26.243
Dist. restrs. and SS energy: 0.375 (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: 3
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -215.300377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.300377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.444164 (E_RNA)
where:
Base-Base interactions energy: -145.354
where: short stacking energy: -58.114
Base-Backbone interact. energy: -0.079
local terms energy: -70.011638
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -11.383
flat angles P-C4'-P energy: -6.194
tors. eta vs tors. theta energy: -19.314
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -192.645183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.645183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.166191 (E_RNA)
where:
Base-Base interactions energy: -122.806
where: short stacking energy: -45.168
Base-Backbone interact. energy: -0.247
local terms energy: -70.112718
where:
bonds (distance) C4'-P energy: -11.926
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -13.691
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -208.037666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.037666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.775268 (E_RNA)
where:
Base-Base interactions energy: -136.405
where: short stacking energy: -56.145
Base-Backbone interact. energy: 2.142
local terms energy: -74.512898
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -21.166
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -4.624
tors. eta vs tors. theta energy: -18.109
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -174.297511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.174979 (E_RNA)
where:
Base-Base interactions energy: -114.402
where: short stacking energy: -38.879
Base-Backbone interact. energy: -0.837
local terms energy: -61.390800
where:
bonds (distance) C4'-P energy: -12.644
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -9.668
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -10.553
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -156.192846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.192846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.127265 (E_RNA)
where:
Base-Base interactions energy: -107.131
where: short stacking energy: -39.635
Base-Backbone interact. energy: -0.673
local terms energy: -52.922681
where:
bonds (distance) C4'-P energy: -7.209
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -13.593
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -9.457
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -170.417743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.417743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.221102 (E_RNA)
where:
Base-Base interactions energy: -108.187
where: short stacking energy: -47.136
Base-Backbone interact. energy: -0.934
local terms energy: -65.475057
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -14.752
flat angles C4'-P-C4' energy: -12.404
flat angles P-C4'-P energy: -8.823
tors. eta vs tors. theta energy: -12.561
Dist. restrs. and SS energy: 3.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -112.821455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.819107 (E_RNA)
where:
Base-Base interactions energy: -71.626
where: short stacking energy: -23.791
Base-Backbone interact. energy: -0.605
local terms energy: -45.587435
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -11.348
flat angles P-C4'-P energy: -3.270
tors. eta vs tors. theta energy: -6.122
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -265.074208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.074208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.224213 (E_RNA)
where:
Base-Base interactions energy: -174.612
where: short stacking energy: -87.435
Base-Backbone interact. energy: -0.001
local terms energy: -91.611033
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -16.120
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -24.087
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -207.780895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.993975 (E_RNA)
where:
Base-Base interactions energy: -132.710
where: short stacking energy: -57.717
Base-Backbone interact. energy: -0.279
local terms energy: -76.004079
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -16.202
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -16.451
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: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -222.621431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.621431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.004737 (E_RNA)
where:
Base-Base interactions energy: -144.517
where: short stacking energy: -66.220
Base-Backbone interact. energy: -0.048
local terms energy: -78.554842
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -9.304
tors. eta vs tors. theta energy: -14.459
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -199.657400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.739553 (E_RNA)
where:
Base-Base interactions energy: -122.035
where: short stacking energy: -47.121
Base-Backbone interact. energy: -0.862
local terms energy: -76.842831
where:
bonds (distance) C4'-P energy: -17.528
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -10.562
tors. eta vs tors. theta energy: -12.052
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -167.244473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.244473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.180960 (E_RNA)
where:
Base-Base interactions energy: -110.646
where: short stacking energy: -40.788
Base-Backbone interact. energy: 0.483
local terms energy: -60.017819
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -14.027
flat angles P-C4'-P energy: -7.408
tors. eta vs tors. theta energy: -10.796
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -160.173041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.173041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.316859 (E_RNA)
where:
Base-Base interactions energy: -115.238
where: short stacking energy: -47.447
Base-Backbone interact. energy: 0.348
local terms energy: -49.737837
where:
bonds (distance) C4'-P energy: -9.398
bonds (distance) P-C4' energy: -11.975
flat angles C4'-P-C4' energy: -12.201
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -6.966
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -160.072693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.971754 (E_RNA)
where:
Base-Base interactions energy: -110.311
where: short stacking energy: -40.847
Base-Backbone interact. energy: -0.555
local terms energy: -56.105301
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -13.153
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -7.151
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -105.944113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.138889 (E_RNA)
where:
Base-Base interactions energy: -67.355
where: short stacking energy: -28.328
Base-Backbone interact. energy: -0.632
local terms energy: -46.961331
where:
bonds (distance) C4'-P energy: -10.280
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -1.182
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -8.371
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -266.386633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.395205 (E_RNA)
where:
Base-Base interactions energy: -180.495
where: short stacking energy: -86.804
Base-Backbone interact. energy: -0.001
local terms energy: -86.391885
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -24.840
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -224.386184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.386184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.667530 (E_RNA)
where:
Base-Base interactions energy: -140.275
where: short stacking energy: -59.819
Base-Backbone interact. energy: -0.134
local terms energy: -84.258555
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -20.556
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -218.287384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.287384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.545794 (E_RNA)
where:
Base-Base interactions energy: -138.939
where: short stacking energy: -53.405
Base-Backbone interact. energy: 0.293
local terms energy: -79.899830
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -16.073
flat angles P-C4'-P energy: -12.511
tors. eta vs tors. theta energy: -19.015
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -177.418705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.418705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.758141 (E_RNA)
where:
Base-Base interactions energy: -118.595
where: short stacking energy: -46.266
Base-Backbone interact. energy: -0.917
local terms energy: -62.246177
where:
bonds (distance) C4'-P energy: -13.542
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -12.133
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -9.533
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -187.869701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.869701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.514623 (E_RNA)
where:
Base-Base interactions energy: -130.042
where: short stacking energy: -52.648
Base-Backbone interact. energy: -0.590
local terms energy: -57.882865
where:
bonds (distance) C4'-P energy: -15.425
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -10.612
flat angles P-C4'-P energy: -7.638
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -172.870474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.750938 (E_RNA)
where:
Base-Base interactions energy: -117.926
where: short stacking energy: -40.777
Base-Backbone interact. energy: -0.199
local terms energy: -55.625420
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -6.338
flat angles P-C4'-P energy: -8.738
tors. eta vs tors. theta energy: -7.934
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -173.298935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.796354 (E_RNA)
where:
Base-Base interactions energy: -121.999
where: short stacking energy: -42.910
Base-Backbone interact. energy: -1.214
local terms energy: -50.583813
where:
bonds (distance) C4'-P energy: -6.671
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -6.538
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -119.676012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.676012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.619126 (E_RNA)
where:
Base-Base interactions energy: -78.414
where: short stacking energy: -30.591
Base-Backbone interact. energy: -0.214
local terms energy: -52.971343
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -11.607
flat angles P-C4'-P energy: -6.325
tors. eta vs tors. theta energy: -6.657
Dist. restrs. and SS energy: 6.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.980 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -261.374030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.364888 (E_RNA)
where:
Base-Base interactions energy: -173.013
where: short stacking energy: -83.517
Base-Backbone interact. energy: -0.005
local terms energy: -89.385704
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -19.085
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -25.061
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -226.863332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.863332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.969630 (E_RNA)
where:
Base-Base interactions energy: -147.820
where: short stacking energy: -58.601
Base-Backbone interact. energy: -0.021
local terms energy: -79.129054
where:
bonds (distance) C4'-P energy: -13.464
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -18.813
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -190.248751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.248751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.066095 (E_RNA)
where:
Base-Base interactions energy: -133.035
where: short stacking energy: -48.117
Base-Backbone interact. energy: -0.580
local terms energy: -60.484623
where:
bonds (distance) C4'-P energy: -17.161
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -8.552
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -198.469740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.591571 (E_RNA)
where:
Base-Base interactions energy: -127.709
where: short stacking energy: -49.460
Base-Backbone interact. energy: -0.674
local terms energy: -70.208723
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -7.707
tors. eta vs tors. theta energy: -12.020
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -195.069350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.708660 (E_RNA)
where:
Base-Base interactions energy: -123.861
where: short stacking energy: -40.666
Base-Backbone interact. energy: -1.016
local terms energy: -71.831992
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -13.549
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -11.307
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: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -177.420303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.420303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.153147 (E_RNA)
where:
Base-Base interactions energy: -124.935
where: short stacking energy: -49.719
Base-Backbone interact. energy: 2.437
local terms energy: -55.654704
where:
bonds (distance) C4'-P energy: -10.887
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -14.120
flat angles P-C4'-P energy: -6.595
tors. eta vs tors. theta energy: -7.474
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -168.039984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.039984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.415637 (E_RNA)
where:
Base-Base interactions energy: -114.381
where: short stacking energy: -36.841
Base-Backbone interact. energy: -0.956
local terms energy: -54.219118
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -11.537
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -5.078
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -82.652589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.652589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.578425 (E_RNA)
where:
Base-Base interactions energy: -48.651
where: short stacking energy: -14.297
Base-Backbone interact. energy: -0.347
local terms energy: -45.451596
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -11.043
flat angles C4'-P-C4' energy: -8.208
flat angles P-C4'-P energy: -7.869
tors. eta vs tors. theta energy: -3.612
Dist. restrs. and SS energy: 8.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -261.347033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.347033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.278955 (E_RNA)
where:
Base-Base interactions energy: -175.922
where: short stacking energy: -85.191
Base-Backbone interact. energy: -0.069
local terms energy: -86.287175
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -23.893
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: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -219.035297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.035297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.604822 (E_RNA)
where:
Base-Base interactions energy: -137.526
where: short stacking energy: -58.510
Base-Backbone interact. energy: -0.043
local terms energy: -82.036077
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -8.455
tors. eta vs tors. theta energy: -18.641
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: 3, replica: 1
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -201.605581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.605581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.646760 (E_RNA)
where:
Base-Base interactions energy: -128.855
where: short stacking energy: -52.165
Base-Backbone interact. energy: 8.510
local terms energy: -82.301773
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -18.196
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -209.051670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.051670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.175694 (E_RNA)
where:
Base-Base interactions energy: -139.399
where: short stacking energy: -57.609
Base-Backbone interact. energy: -0.783
local terms energy: -68.993811
where:
bonds (distance) C4'-P energy: -9.959
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -15.846
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -10.413
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -207.346187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.346187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.711958 (E_RNA)
where:
Base-Base interactions energy: -135.659
where: short stacking energy: -51.689
Base-Backbone interact. energy: 0.047
local terms energy: -72.099517
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -7.920
tors. eta vs tors. theta energy: -15.174
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -185.131828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.131828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.305645 (E_RNA)
where:
Base-Base interactions energy: -125.335
where: short stacking energy: -51.831
Base-Backbone interact. energy: -0.403
local terms energy: -60.264459
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -14.754
flat angles C4'-P-C4' energy: -11.588
flat angles P-C4'-P energy: -8.210
tors. eta vs tors. theta energy: -10.686
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -167.376065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.376065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.960528 (E_RNA)
where:
Base-Base interactions energy: -111.369
where: short stacking energy: -36.730
Base-Backbone interact. energy: -0.753
local terms energy: -57.021654
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -4.134
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -104.631572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.631572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.221991 (E_RNA)
where:
Base-Base interactions energy: -72.869
where: short stacking energy: -22.731
Base-Backbone interact. energy: -1.006
local terms energy: -46.546671
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -10.258
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -1.683
Dist. restrs. and SS energy: 11.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -263.210630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.210630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.754762 (E_RNA)
where:
Base-Base interactions energy: -177.445
where: short stacking energy: -84.127
Base-Backbone interact. energy: -0.000
local terms energy: -87.954407
where:
bonds (distance) C4'-P energy: -16.824
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -18.282
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -22.779
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -215.498623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.498623 (E_RNA)
where:
Base-Base interactions energy: -142.667
where: short stacking energy: -53.841
Base-Backbone interact. energy: 0.335
local terms energy: -73.372344
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -15.172
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -201.268941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.268941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.449947 (E_RNA)
where:
Base-Base interactions energy: -125.649
where: short stacking energy: -46.731
Base-Backbone interact. energy: -0.645
local terms energy: -75.156097
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -10.641
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -201.064933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.064933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.576414 (E_RNA)
where:
Base-Base interactions energy: -133.287
where: short stacking energy: -49.017
Base-Backbone interact. energy: -0.789
local terms energy: -67.500240
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -11.521
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -182.788971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.788971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.415787 (E_RNA)
where:
Base-Base interactions energy: -130.238
where: short stacking energy: -51.323
Base-Backbone interact. energy: -0.077
local terms energy: -53.100760
where:
bonds (distance) C4'-P energy: -8.090
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -10.381
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -9.375
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: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -194.063413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.063413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.303196 (E_RNA)
where:
Base-Base interactions energy: -136.083
where: short stacking energy: -53.370
Base-Backbone interact. energy: -0.659
local terms energy: -57.561864
where:
bonds (distance) C4'-P energy: -10.279
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -9.102
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -75.354032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.354032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.435720 (E_RNA)
where:
Base-Base interactions energy: -46.158
where: short stacking energy: -20.169
Base-Backbone interact. energy: -0.837
local terms energy: -42.464741
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -4.128
tors. eta vs tors. theta energy: -2.271
Dist. restrs. and SS energy: 12.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -169.290885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.290885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.928624 (E_RNA)
where:
Base-Base interactions energy: -116.982
where: short stacking energy: -43.738
Base-Backbone interact. energy: -0.464
local terms energy: -52.482392
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -10.992
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -8.723
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: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -256.170474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.170474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.268829 (E_RNA)
where:
Base-Base interactions energy: -175.020
where: short stacking energy: -87.071
Base-Backbone interact. energy: -0.003
local terms energy: -81.915168
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -14.655
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -21.794
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -214.949692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.949692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.046138 (E_RNA)
where:
Base-Base interactions energy: -140.014
where: short stacking energy: -55.818
Base-Backbone interact. energy: 0.371
local terms energy: -75.403703
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -13.000
flat angles C4'-P-C4' energy: -19.722
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -13.375
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: 3, replica: 6
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -229.267859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.299099 (E_RNA)
where:
Base-Base interactions energy: -146.062
where: short stacking energy: -55.788
Base-Backbone interact. energy: -0.096
local terms energy: -83.141337
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -192.946356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.093284 (E_RNA)
where:
Base-Base interactions energy: -119.791
where: short stacking energy: -50.727
Base-Backbone interact. energy: -0.472
local terms energy: -73.829906
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -13.392
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -12.207
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: 5, replica: 1
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -198.018667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.018667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.163577 (E_RNA)
where:
Base-Base interactions energy: -133.552
where: short stacking energy: -51.684
Base-Backbone interact. energy: 3.793
local terms energy: -68.404318
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -14.385
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -192.019059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.019059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.383270 (E_RNA)
where:
Base-Base interactions energy: -127.596
where: short stacking energy: -47.143
Base-Backbone interact. energy: -0.301
local terms energy: -64.486074
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -10.838
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: -11.974
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -78.314161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.314161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.782585 (E_RNA)
where:
Base-Base interactions energy: -53.580
where: short stacking energy: -16.926
Base-Backbone interact. energy: -0.623
local terms energy: -34.619850
where:
bonds (distance) C4'-P energy: -6.903
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -10.475
flat angles P-C4'-P energy: -5.463
tors. eta vs tors. theta energy: 7.132
Dist. restrs. and SS energy: 9.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -148.307746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.886445 (E_RNA)
where:
Base-Base interactions energy: -98.729
where: short stacking energy: -43.497
Base-Backbone interact. energy: -0.497
local terms energy: -58.362976
where:
bonds (distance) C4'-P energy: -9.135
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -14.112
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -8.531
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.703 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -264.108355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.108355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.543276 (E_RNA)
where:
Base-Base interactions energy: -178.363
where: short stacking energy: -80.112
Base-Backbone interact. energy: -0.000
local terms energy: -88.118330
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -22.291
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -217.987702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.987702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.063288 (E_RNA)
where:
Base-Base interactions energy: -146.434
where: short stacking energy: -56.687
Base-Backbone interact. energy: -0.885
local terms energy: -70.744556
where:
bonds (distance) C4'-P energy: -16.729
bonds (distance) P-C4' energy: -13.423
flat angles C4'-P-C4' energy: -18.348
flat angles P-C4'-P energy: -8.701
tors. eta vs tors. theta energy: -13.543
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -193.415995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.415995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.480525 (E_RNA)
where:
Base-Base interactions energy: -127.990
where: short stacking energy: -52.598
Base-Backbone interact. energy: -0.060
local terms energy: -67.720514
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -8.904
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -211.557711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.557711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.742305 (E_RNA)
where:
Base-Base interactions energy: -132.779
where: short stacking energy: -48.407
Base-Backbone interact. energy: -0.107
local terms energy: -78.856007
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -16.745
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: 1
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -196.904788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.392617 (E_RNA)
where:
Base-Base interactions energy: -134.044
where: short stacking energy: -45.218
Base-Backbone interact. energy: -1.599
local terms energy: -61.749732
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -12.199
flat angles C4'-P-C4' energy: -10.130
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -12.544
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: 6, replica: 3
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -189.569959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.569959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.575870 (E_RNA)
where:
Base-Base interactions energy: -121.169
where: short stacking energy: -50.792
Base-Backbone interact. energy: -0.486
local terms energy: -69.921372
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: -13.184
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -152.521359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.521359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.551290 (E_RNA)
where:
Base-Base interactions energy: -104.456
where: short stacking energy: -49.548
Base-Backbone interact. energy: 1.266
local terms energy: -60.091889
where:
bonds (distance) C4'-P energy: -9.718
bonds (distance) P-C4' energy: -11.482
flat angles C4'-P-C4' energy: -15.705
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -14.199
Dist. restrs. and SS energy: 10.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -97.772028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.772028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.138233 (E_RNA)
where:
Base-Base interactions energy: -50.597
where: short stacking energy: -29.435
Base-Backbone interact. energy: -0.090
local terms energy: -59.451430
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -14.396
flat angles P-C4'-P energy: -12.354
tors. eta vs tors. theta energy: -1.042
Dist. restrs. and SS energy: 12.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -262.461695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.461695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.643375 (E_RNA)
where:
Base-Base interactions energy: -177.386
where: short stacking energy: -79.622
Base-Backbone interact. energy: -0.001
local terms energy: -86.587637
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -17.043
flat angles C4'-P-C4' energy: -18.289
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -213.012698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.012698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.075763 (E_RNA)
where:
Base-Base interactions energy: -138.375
where: short stacking energy: -55.699
Base-Backbone interact. energy: -0.671
local terms energy: -74.029663
where:
bonds (distance) C4'-P energy: -16.774
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -14.350
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -11.043
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -189.027265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.027265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.456301 (E_RNA)
where:
Base-Base interactions energy: -121.217
where: short stacking energy: -44.381
Base-Backbone interact. energy: -0.242
local terms energy: -70.748534
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -8.898
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -201.974934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.974934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.987666 (E_RNA)
where:
Base-Base interactions energy: -137.494
where: short stacking energy: -49.396
Base-Backbone interact. energy: 0.980
local terms energy: -65.473821
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -10.287
flat angles P-C4'-P energy: -8.704
tors. eta vs tors. theta energy: -13.624
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -204.687180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.248702 (E_RNA)
where:
Base-Base interactions energy: -135.499
where: short stacking energy: -55.540
Base-Backbone interact. energy: -0.004
local terms energy: -70.392732
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -14.655
flat angles C4'-P-C4' energy: -10.586
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -17.480
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -191.017673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.017673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.960721 (E_RNA)
where:
Base-Base interactions energy: -122.248
where: short stacking energy: -50.262
Base-Backbone interact. energy: -0.013
local terms energy: -69.804252
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -13.980
flat angles C4'-P-C4' energy: -15.496
flat angles P-C4'-P energy: -7.406
tors. eta vs tors. theta energy: -16.596
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -171.605110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.605110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.034086 (E_RNA)
where:
Base-Base interactions energy: -105.377
where: short stacking energy: -41.533
Base-Backbone interact. energy: -0.607
local terms energy: -69.050237
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -12.373
tors. eta vs tors. theta energy: -11.537
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -75.975625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.975625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.591782 (E_RNA)
where:
Base-Base interactions energy: -50.638
where: short stacking energy: -19.997
Base-Backbone interact. energy: -0.502
local terms energy: -36.451491
where:
bonds (distance) C4'-P energy: -7.073
bonds (distance) P-C4' energy: -12.764
flat angles C4'-P-C4' energy: -11.044
flat angles P-C4'-P energy: -5.608
tors. eta vs tors. theta energy: 0.037
Dist. restrs. and SS energy: 11.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -269.092996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.092996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.582896 (E_RNA)
where:
Base-Base interactions energy: -184.444
where: short stacking energy: -87.953
Base-Backbone interact. energy: -0.003
local terms energy: -85.262650
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -18.087
flat angles C4'-P-C4' energy: -14.660
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -22.253
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -210.085340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.085340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.796464 (E_RNA)
where:
Base-Base interactions energy: -141.115
where: short stacking energy: -58.615
Base-Backbone interact. energy: -0.826
local terms energy: -68.855499
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -18.126
flat angles P-C4'-P energy: -5.449
tors. eta vs tors. theta energy: -12.654
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -200.677767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.677767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.456852 (E_RNA)
where:
Base-Base interactions energy: -131.916
where: short stacking energy: -51.743
Base-Backbone interact. energy: -1.073
local terms energy: -68.468095
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -5.497
tors. eta vs tors. theta energy: -14.079
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: 4, replica: 8
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -187.129981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.129981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.577666 (E_RNA)
where:
Base-Base interactions energy: -121.173
where: short stacking energy: -52.244
Base-Backbone interact. energy: -0.301
local terms energy: -68.482932
where:
bonds (distance) C4'-P energy: -10.326
bonds (distance) P-C4' energy: -19.173
flat angles C4'-P-C4' energy: -14.349
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -12.114
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -191.940021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.192088 (E_RNA)
where:
Base-Base interactions energy: -124.199
where: short stacking energy: -52.107
Base-Backbone interact. energy: -0.185
local terms energy: -68.808608
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -12.549
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -17.233
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -167.704530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.704530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.040730 (E_RNA)
where:
Base-Base interactions energy: -114.879
where: short stacking energy: -40.008
Base-Backbone interact. energy: 0.415
local terms energy: -54.607592
where:
bonds (distance) C4'-P energy: -10.782
bonds (distance) P-C4' energy: -9.155
flat angles C4'-P-C4' energy: -15.743
flat angles P-C4'-P energy: -3.646
tors. eta vs tors. theta energy: -15.281
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -176.959572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.983199 (E_RNA)
where:
Base-Base interactions energy: -114.909
where: short stacking energy: -38.062
Base-Backbone interact. energy: -0.219
local terms energy: -62.855609
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -16.068
flat angles C4'-P-C4' energy: -14.078
flat angles P-C4'-P energy: -8.926
tors. eta vs tors. theta energy: -10.600
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -57.139665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.139665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.068899 (E_RNA)
where:
Base-Base interactions energy: -33.132
where: short stacking energy: -12.763
Base-Backbone interact. energy: -0.282
local terms energy: -40.655172
where:
bonds (distance) C4'-P energy: -10.917
bonds (distance) P-C4' energy: -15.771
flat angles C4'-P-C4' energy: -13.375
flat angles P-C4'-P energy: -5.001
tors. eta vs tors. theta energy: 4.409
Dist. restrs. and SS energy: 16.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -255.971918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.971918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.080698 (E_RNA)
where:
Base-Base interactions energy: -173.279
where: short stacking energy: -83.231
Base-Backbone interact. energy: -0.002
local terms energy: -83.799628
where:
bonds (distance) C4'-P energy: -11.796
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -22.353
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: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -212.176309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.176309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.696997 (E_RNA)
where:
Base-Base interactions energy: -140.629
where: short stacking energy: -54.428
Base-Backbone interact. energy: 1.595
local terms energy: -73.662780
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -18.398
flat angles C4'-P-C4' energy: -10.046
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -198.566322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.566322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.298656 (E_RNA)
where:
Base-Base interactions energy: -130.922
where: short stacking energy: -41.026
Base-Backbone interact. energy: -0.876
local terms energy: -67.500035
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -17.417
flat angles C4'-P-C4' energy: -13.363
flat angles P-C4'-P energy: -6.513
tors. eta vs tors. theta energy: -10.658
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: 4, replica: 6
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -210.144596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.049076 (E_RNA)
where:
Base-Base interactions energy: -146.864
where: short stacking energy: -58.362
Base-Backbone interact. energy: -0.081
local terms energy: -64.117347
where:
bonds (distance) C4'-P energy: -9.665
bonds (distance) P-C4' energy: -13.587
flat angles C4'-P-C4' energy: -12.723
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -16.510
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -178.665661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.665661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.620439 (E_RNA)
where:
Base-Base interactions energy: -113.291
where: short stacking energy: -48.193
Base-Backbone interact. energy: -0.461
local terms energy: -68.594442
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -17.920
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -7.292
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -186.444402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.444402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.382244 (E_RNA)
where:
Base-Base interactions energy: -112.232
where: short stacking energy: -40.112
Base-Backbone interact. energy: -0.306
local terms energy: -74.845116
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -15.054
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -12.762
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: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -176.844720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.857631 (E_RNA)
where:
Base-Base interactions energy: -117.820
where: short stacking energy: -45.546
Base-Backbone interact. energy: 1.534
local terms energy: -61.638412
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -10.625
flat angles C4'-P-C4' energy: -13.154
flat angles P-C4'-P energy: -7.455
tors. eta vs tors. theta energy: -14.081
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -81.898203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.898203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.279179 (E_RNA)
where:
Base-Base interactions energy: -52.580
where: short stacking energy: -12.906
Base-Backbone interact. energy: -1.210
local terms energy: -44.625871
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -8.892
flat angles P-C4'-P energy: -8.186
tors. eta vs tors. theta energy: 2.859
Dist. restrs. and SS energy: 15.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -260.826873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.910488 (E_RNA)
where:
Base-Base interactions energy: -175.792
where: short stacking energy: -88.022
Base-Backbone interact. energy: -0.003
local terms energy: -85.287755
where:
bonds (distance) C4'-P energy: -10.288
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -17.299
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -27.193
Dist. restrs. and SS energy: 0.084 (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: 1
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -207.866792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.866792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.502831 (E_RNA)
where:
Base-Base interactions energy: -138.597
where: short stacking energy: -53.340
Base-Backbone interact. energy: -1.731
local terms energy: -68.174758
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -11.886
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -214.523435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.523435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.759280 (E_RNA)
where:
Base-Base interactions energy: -144.727
where: short stacking energy: -58.371
Base-Backbone interact. energy: 1.550
local terms energy: -72.581586
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -16.602
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -199.990635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.310458 (E_RNA)
where:
Base-Base interactions energy: -127.990
where: short stacking energy: -42.940
Base-Backbone interact. energy: -1.111
local terms energy: -71.462951
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -197.116580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.116580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.962229 (E_RNA)
where:
Base-Base interactions energy: -131.376
where: short stacking energy: -54.675
Base-Backbone interact. energy: -0.745
local terms energy: -65.841976
where:
bonds (distance) C4'-P energy: -9.987
bonds (distance) P-C4' energy: -13.579
flat angles C4'-P-C4' energy: -13.028
flat angles P-C4'-P energy: -11.019
tors. eta vs tors. theta energy: -18.229
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -173.829681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.829681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.169282 (E_RNA)
where:
Base-Base interactions energy: -114.408
where: short stacking energy: -35.181
Base-Backbone interact. energy: -0.453
local terms energy: -59.308103
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -8.655
tors. eta vs tors. theta energy: -8.106
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: 7, replica: 4
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -163.950646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.950646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.381978 (E_RNA)
where:
Base-Base interactions energy: -105.489
where: short stacking energy: -32.064
Base-Backbone interact. energy: -0.196
local terms energy: -60.657618
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -12.611
flat angles P-C4'-P energy: -9.104
tors. eta vs tors. theta energy: -9.340
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -136.408806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.994997 (E_RNA)
where:
Base-Base interactions energy: -89.622
where: short stacking energy: -32.031
Base-Backbone interact. energy: 0.885
local terms energy: -56.257908
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -10.996
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -10.362
Dist. restrs. and SS energy: 8.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -272.144488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.208466 (E_RNA)
where:
Base-Base interactions energy: -178.753
where: short stacking energy: -84.591
Base-Backbone interact. energy: -0.016
local terms energy: -93.526282
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -20.516
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -27.641
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -210.737970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.737970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.929936 (E_RNA)
where:
Base-Base interactions energy: -131.818
where: short stacking energy: -53.028
Base-Backbone interact. energy: -0.266
local terms energy: -79.845747
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -182.122082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.122082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.587415 (E_RNA)
where:
Base-Base interactions energy: -120.728
where: short stacking energy: -43.001
Base-Backbone interact. energy: -0.893
local terms energy: -60.966247
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -8.641
tors. eta vs tors. theta energy: -7.887
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -200.386039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.801973 (E_RNA)
where:
Base-Base interactions energy: -134.587
where: short stacking energy: -55.923
Base-Backbone interact. energy: -0.106
local terms energy: -66.109532
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -7.768
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -3.905
tors. eta vs tors. theta energy: -20.240
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: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -191.776046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.930617 (E_RNA)
where:
Base-Base interactions energy: -129.741
where: short stacking energy: -46.430
Base-Backbone interact. energy: 2.379
local terms energy: -64.568377
where:
bonds (distance) C4'-P energy: -11.565
bonds (distance) P-C4' energy: -16.005
flat angles C4'-P-C4' energy: -13.960
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -10.364
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -192.253759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.554887 (E_RNA)
where:
Base-Base interactions energy: -115.691
where: short stacking energy: -42.681
Base-Backbone interact. energy: -0.312
local terms energy: -77.458260
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -13.933
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -159.701191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.701191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.218754 (E_RNA)
where:
Base-Base interactions energy: -109.346
where: short stacking energy: -36.224
Base-Backbone interact. energy: 0.297
local terms energy: -54.231841
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -12.568
flat angles C4'-P-C4' energy: -9.037
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -10.190
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -125.235878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.235878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.461199 (E_RNA)
where:
Base-Base interactions energy: -89.824
where: short stacking energy: -30.397
Base-Backbone interact. energy: -0.890
local terms energy: -46.256072
where:
bonds (distance) C4'-P energy: -9.942
bonds (distance) P-C4' energy: -14.089
flat angles C4'-P-C4' energy: -11.798
flat angles P-C4'-P energy: -5.214
tors. eta vs tors. theta energy: -5.213
Dist. restrs. and SS energy: 10.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -264.987439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.098709 (E_RNA)
where:
Base-Base interactions energy: -175.143
where: short stacking energy: -83.522
Base-Backbone interact. energy: -0.004
local terms energy: -90.472941
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -26.650
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -207.968955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.363144 (E_RNA)
where:
Base-Base interactions energy: -135.619
where: short stacking energy: -52.001
Base-Backbone interact. energy: -0.248
local terms energy: -72.495741
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -13.472
flat angles C4'-P-C4' energy: -16.508
flat angles P-C4'-P energy: -8.120
tors. eta vs tors. theta energy: -16.584
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -205.007504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.237832 (E_RNA)
where:
Base-Base interactions energy: -136.883
where: short stacking energy: -54.415
Base-Backbone interact. energy: 0.359
local terms energy: -68.714535
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -15.326
flat angles P-C4'-P energy: -7.228
tors. eta vs tors. theta energy: -14.189
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: 4, replica: 1
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -186.991269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.831632 (E_RNA)
where:
Base-Base interactions energy: -124.807
where: short stacking energy: -48.175
Base-Backbone interact. energy: -1.450
local terms energy: -61.574535
where:
bonds (distance) C4'-P energy: -9.699
bonds (distance) P-C4' energy: -14.456
flat angles C4'-P-C4' energy: -13.926
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -12.693
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: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -190.362752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.362752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.806952 (E_RNA)
where:
Base-Base interactions energy: -128.921
where: short stacking energy: -45.769
Base-Backbone interact. energy: 1.816
local terms energy: -64.272426
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -9.810
flat angles P-C4'-P energy: -10.663
tors. eta vs tors. theta energy: -11.521
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -167.918083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.918083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.304634 (E_RNA)
where:
Base-Base interactions energy: -114.931
where: short stacking energy: -40.702
Base-Backbone interact. energy: -0.431
local terms energy: -64.581881
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -15.030
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -11.944
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.639 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -163.966247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.966247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.926362 (E_RNA)
where:
Base-Base interactions energy: -104.982
where: short stacking energy: -36.784
Base-Backbone interact. energy: -0.107
local terms energy: -62.204874
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -3.731
tors. eta vs tors. theta energy: -9.313
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -123.262871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.262871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.259763 (E_RNA)
where:
Base-Base interactions energy: -75.611
where: short stacking energy: -31.406
Base-Backbone interact. energy: 1.449
local terms energy: -53.097743
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -12.814
flat angles P-C4'-P energy: -1.267
tors. eta vs tors. theta energy: -9.112
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -264.801896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.052188 (E_RNA)
where:
Base-Base interactions energy: -177.888
where: short stacking energy: -87.377
Base-Backbone interact. energy: -0.010
local terms energy: -87.990382
where:
bonds (distance) C4'-P energy: -18.128
bonds (distance) P-C4' energy: -12.083
flat angles C4'-P-C4' energy: -19.061
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -27.298
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -226.015825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.015825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.249762 (E_RNA)
where:
Base-Base interactions energy: -146.805
where: short stacking energy: -60.841
Base-Backbone interact. energy: 0.271
local terms energy: -79.715729
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -15.447
flat angles C4'-P-C4' energy: -18.721
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -15.354
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -212.384985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.384985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.486762 (E_RNA)
where:
Base-Base interactions energy: -137.209
where: short stacking energy: -55.416
Base-Backbone interact. energy: -0.003
local terms energy: -75.275447
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -14.235
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -13.354
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -190.023548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.092532 (E_RNA)
where:
Base-Base interactions energy: -133.677
where: short stacking energy: -55.700
Base-Backbone interact. energy: -1.193
local terms energy: -57.222301
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -13.033
flat angles C4'-P-C4' energy: -10.144
flat angles P-C4'-P energy: -6.077
tors. eta vs tors. theta energy: -10.237
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: 2
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -177.464229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.694992 (E_RNA)
where:
Base-Base interactions energy: -119.127
where: short stacking energy: -47.083
Base-Backbone interact. energy: -0.472
local terms energy: -58.876007
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -10.399
flat angles P-C4'-P energy: -4.041
tors. eta vs tors. theta energy: -11.860
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -164.563038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.563038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.311873 (E_RNA)
where:
Base-Base interactions energy: -99.852
where: short stacking energy: -41.939
Base-Backbone interact. energy: 0.937
local terms energy: -70.656945
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -12.499
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -158.009835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.009835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.629032 (E_RNA)
where:
Base-Base interactions energy: -111.127
where: short stacking energy: -43.751
Base-Backbone interact. energy: -0.334
local terms energy: -49.449395
where:
bonds (distance) C4'-P energy: -12.190
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -2.033
tors. eta vs tors. theta energy: -3.334
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -130.124297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.029628 (E_RNA)
where:
Base-Base interactions energy: -92.779
where: short stacking energy: -39.369
Base-Backbone interact. energy: 0.768
local terms energy: -45.714286
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -5.449
flat angles C4'-P-C4' energy: -9.857
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -9.378
Dist. restrs. and SS energy: 6.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -263.291689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.291689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.138533 (E_RNA)
where:
Base-Base interactions energy: -176.813
where: short stacking energy: -83.515
Base-Backbone interact. energy: -0.007
local terms energy: -88.842021
where:
bonds (distance) C4'-P energy: -15.111
bonds (distance) P-C4' energy: -16.855
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -24.491
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -217.575883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.575883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.781693 (E_RNA)
where:
Base-Base interactions energy: -149.356
where: short stacking energy: -63.238
Base-Backbone interact. energy: 2.098
local terms energy: -70.523812
where:
bonds (distance) C4'-P energy: -11.758
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -15.599
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -186.154246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.154246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.650731 (E_RNA)
where:
Base-Base interactions energy: -118.220
where: short stacking energy: -45.100
Base-Backbone interact. energy: -1.142
local terms energy: -68.288582
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -10.815
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -197.788514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.788514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.553029 (E_RNA)
where:
Base-Base interactions energy: -134.915
where: short stacking energy: -64.153
Base-Backbone interact. energy: -0.021
local terms energy: -66.501503
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -11.738
flat angles C4'-P-C4' energy: -15.373
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -12.344
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -171.348603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.981496 (E_RNA)
where:
Base-Base interactions energy: -116.293
where: short stacking energy: -40.738
Base-Backbone interact. energy: -0.377
local terms energy: -58.311683
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -16.206
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -2.671
Dist. restrs. and SS energy: 3.633 (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: 3
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -177.684214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.684214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.008019 (E_RNA)
where:
Base-Base interactions energy: -114.951
where: short stacking energy: -39.184
Base-Backbone interact. energy: -0.295
local terms energy: -67.132907
where:
bonds (distance) C4'-P energy: -14.820
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -12.662
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -169.781710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.781710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.757004 (E_RNA)
where:
Base-Base interactions energy: -112.173
where: short stacking energy: -41.213
Base-Backbone interact. energy: -0.957
local terms energy: -57.626613
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -9.569
flat angles P-C4'-P energy: -8.016
tors. eta vs tors. theta energy: -7.692
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: 8, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -139.353898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.353898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.288528 (E_RNA)
where:
Base-Base interactions energy: -92.341
where: short stacking energy: -43.707
Base-Backbone interact. energy: -0.253
local terms energy: -56.695092
where:
bonds (distance) C4'-P energy: -12.145
bonds (distance) P-C4' energy: -13.715
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: -7.462
tors. eta vs tors. theta energy: -12.718
Dist. restrs. and SS energy: 9.935 (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: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -268.935322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.935322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.433963 (E_RNA)
where:
Base-Base interactions energy: -182.409
where: short stacking energy: -87.980
Base-Backbone interact. energy: -0.015
local terms energy: -89.855992
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -9.496
tors. eta vs tors. theta energy: -25.711
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -202.170678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.719417 (E_RNA)
where:
Base-Base interactions energy: -137.066
where: short stacking energy: -54.587
Base-Backbone interact. energy: -0.012
local terms energy: -65.640774
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -13.511
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -8.392
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: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -203.172292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.172292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.473604 (E_RNA)
where:
Base-Base interactions energy: -143.116
where: short stacking energy: -51.493
Base-Backbone interact. energy: 1.925
local terms energy: -62.816931
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -11.575
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -13.751
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -204.340171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.340171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.299032 (E_RNA)
where:
Base-Base interactions energy: -130.484
where: short stacking energy: -44.004
Base-Backbone interact. energy: -0.110
local terms energy: -74.726938
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -16.813
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -13.929
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -177.574220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.574220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.793844 (E_RNA)
where:
Base-Base interactions energy: -120.886
where: short stacking energy: -39.992
Base-Backbone interact. energy: 0.735
local terms energy: -57.642846
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -10.404
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -4.866
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -190.533694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.533694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.538959 (E_RNA)
where:
Base-Base interactions energy: -130.161
where: short stacking energy: -45.129
Base-Backbone interact. energy: -0.808
local terms energy: -59.570044
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -12.163
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -10.466
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -155.086938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.086938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.471030 (E_RNA)
where:
Base-Base interactions energy: -104.484
where: short stacking energy: -33.903
Base-Backbone interact. energy: 0.035
local terms energy: -55.021967
where:
bonds (distance) C4'-P energy: -9.249
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -5.204
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -129.598200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.226238 (E_RNA)
where:
Base-Base interactions energy: -81.147
where: short stacking energy: -30.277
Base-Backbone interact. energy: -0.460
local terms energy: -53.801970
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -10.985
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -5.453
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -263.647062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.647062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.806017 (E_RNA)
where:
Base-Base interactions energy: -173.932
where: short stacking energy: -85.467
Base-Backbone interact. energy: -0.107
local terms energy: -90.917308
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -24.670
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -202.140789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.677834 (E_RNA)
where:
Base-Base interactions energy: -136.903
where: short stacking energy: -49.024
Base-Backbone interact. energy: -1.575
local terms energy: -64.199959
where:
bonds (distance) C4'-P energy: -10.078
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -8.155
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -209.885834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.885834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.913799 (E_RNA)
where:
Base-Base interactions energy: -140.641
where: short stacking energy: -51.735
Base-Backbone interact. energy: -0.661
local terms energy: -69.004955
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -14.593
flat angles C4'-P-C4' energy: -11.712
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -14.510
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -205.536333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.536333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.935928 (E_RNA)
where:
Base-Base interactions energy: -144.571
where: short stacking energy: -48.210
Base-Backbone interact. energy: -0.097
local terms energy: -61.267817
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -16.421
flat angles C4'-P-C4' energy: -10.548
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -9.905
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -192.570266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.986430 (E_RNA)
where:
Base-Base interactions energy: -133.818
where: short stacking energy: -52.413
Base-Backbone interact. energy: -0.054
local terms energy: -59.620791
where:
bonds (distance) C4'-P energy: -5.608
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -3.815
tors. eta vs tors. theta energy: -13.486
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -170.426689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.426689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.723716 (E_RNA)
where:
Base-Base interactions energy: -115.292
where: short stacking energy: -39.446
Base-Backbone interact. energy: 1.153
local terms energy: -56.584320
where:
bonds (distance) C4'-P energy: -12.866
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -13.396
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -5.363
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -112.468109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.468109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.184043 (E_RNA)
where:
Base-Base interactions energy: -74.058
where: short stacking energy: -35.440
Base-Backbone interact. energy: 0.918
local terms energy: -50.044263
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -13.072
flat angles C4'-P-C4' energy: -12.276
flat angles P-C4'-P energy: -7.050
tors. eta vs tors. theta energy: -1.920
Dist. restrs. and SS energy: 10.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -115.401674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.401674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.405524 (E_RNA)
where:
Base-Base interactions energy: -69.025
where: short stacking energy: -34.797
Base-Backbone interact. energy: -0.361
local terms energy: -52.019516
where:
bonds (distance) C4'-P energy: -10.378
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -7.484
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -6.265
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -269.728549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.728549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.062799 (E_RNA)
where:
Base-Base interactions energy: -178.736
where: short stacking energy: -82.251
Base-Backbone interact. energy: -0.001
local terms energy: -92.202599
where:
bonds (distance) C4'-P energy: -13.781
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -28.345
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -222.719678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.719678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.883192 (E_RNA)
where:
Base-Base interactions energy: -147.940
where: short stacking energy: -53.727
Base-Backbone interact. energy: -0.757
local terms energy: -74.186852
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -15.636
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -14.042
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -193.936410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.936410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.553878 (E_RNA)
where:
Base-Base interactions energy: -135.768
where: short stacking energy: -50.647
Base-Backbone interact. energy: -1.759
local terms energy: -57.026519
where:
bonds (distance) C4'-P energy: -13.198
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -8.318
tors. eta vs tors. theta energy: -7.613
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -193.126451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.126451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.835439 (E_RNA)
where:
Base-Base interactions energy: -126.442
where: short stacking energy: -50.599
Base-Backbone interact. energy: -0.684
local terms energy: -66.709304
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -7.196
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -189.665734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.665734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.337844 (E_RNA)
where:
Base-Base interactions energy: -120.057
where: short stacking energy: -43.121
Base-Backbone interact. energy: -0.135
local terms energy: -72.076836
where:
bonds (distance) C4'-P energy: -15.632
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -6.469
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -149.133932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.133932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.703655 (E_RNA)
where:
Base-Base interactions energy: -89.100
where: short stacking energy: -38.809
Base-Backbone interact. energy: -0.491
local terms energy: -65.112949
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -11.701
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -11.599
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -140.433535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.208851 (E_RNA)
where:
Base-Base interactions energy: -87.927
where: short stacking energy: -27.081
Base-Backbone interact. energy: -0.360
local terms energy: -53.922024
where:
bonds (distance) C4'-P energy: -13.789
bonds (distance) P-C4' energy: -12.272
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -9.833
tors. eta vs tors. theta energy: -3.461
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: 3
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -172.241135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.642729 (E_RNA)
where:
Base-Base interactions energy: -112.209
where: short stacking energy: -35.650
Base-Backbone interact. energy: -0.232
local terms energy: -60.202087
where:
bonds (distance) C4'-P energy: -9.978
bonds (distance) P-C4' energy: -14.964
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -10.206
tors. eta vs tors. theta energy: -9.186
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: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -271.345077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.345077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.453365 (E_RNA)
where:
Base-Base interactions energy: -184.938
where: short stacking energy: -92.871
Base-Backbone interact. energy: -0.001
local terms energy: -86.827380
where:
bonds (distance) C4'-P energy: -12.091
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -26.766
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -224.572280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.636344 (E_RNA)
where:
Base-Base interactions energy: -144.310
where: short stacking energy: -60.207
Base-Backbone interact. energy: -0.901
local terms energy: -79.950817
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -205.843772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.843772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.121895 (E_RNA)
where:
Base-Base interactions energy: -134.491
where: short stacking energy: -59.475
Base-Backbone interact. energy: -0.220
local terms energy: -71.410974
where:
bonds (distance) C4'-P energy: -13.334
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -14.466
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -180.576683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.576683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.301844 (E_RNA)
where:
Base-Base interactions energy: -126.009
where: short stacking energy: -49.648
Base-Backbone interact. energy: -0.226
local terms energy: -55.066921
where:
bonds (distance) C4'-P energy: -13.409
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: -8.139
tors. eta vs tors. theta energy: -9.611
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: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -204.413507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.413507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.264266 (E_RNA)
where:
Base-Base interactions energy: -135.666
where: short stacking energy: -55.151
Base-Backbone interact. energy: 2.722
local terms energy: -74.073468
where:
bonds (distance) C4'-P energy: -15.134
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -18.770
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -138.902090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.902090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.559044 (E_RNA)
where:
Base-Base interactions energy: -86.683
where: short stacking energy: -31.909
Base-Backbone interact. energy: -0.122
local terms energy: -56.175909
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -15.428
flat angles P-C4'-P energy: -6.677
tors. eta vs tors. theta energy: -5.437
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -185.346237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.346237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.626804 (E_RNA)
where:
Base-Base interactions energy: -121.415
where: short stacking energy: -46.413
Base-Backbone interact. energy: 1.229
local terms energy: -65.440736
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -7.445
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: 8, replica: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -141.168465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.525371 (E_RNA)
where:
Base-Base interactions energy: -98.380
where: short stacking energy: -29.539
Base-Backbone interact. energy: -0.600
local terms energy: -44.545802
where:
bonds (distance) C4'-P energy: -10.719
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -10.473
flat angles P-C4'-P energy: -0.659
tors. eta vs tors. theta energy: -3.470
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -269.225885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.225885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.324063 (E_RNA)
where:
Base-Base interactions energy: -182.271
where: short stacking energy: -87.814
Base-Backbone interact. energy: -0.001
local terms energy: -90.074923
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -15.896
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -28.644
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -219.751647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.075594 (E_RNA)
where:
Base-Base interactions energy: -147.069
where: short stacking energy: -63.345
Base-Backbone interact. energy: -0.377
local terms energy: -72.892272
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -17.987
flat angles C4'-P-C4' energy: -13.122
flat angles P-C4'-P energy: -9.088
tors. eta vs tors. theta energy: -15.810
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -206.421100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.421100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.504281 (E_RNA)
where:
Base-Base interactions energy: -135.382
where: short stacking energy: -51.928
Base-Backbone interact. energy: -0.512
local terms energy: -70.643833
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -0.829
tors. eta vs tors. theta energy: -20.269
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -192.201291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.210915 (E_RNA)
where:
Base-Base interactions energy: -122.154
where: short stacking energy: -42.821
Base-Backbone interact. energy: -0.082
local terms energy: -71.150420
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -9.666
tors. eta vs tors. theta energy: -15.008
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -162.606776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.606776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.648893 (E_RNA)
where:
Base-Base interactions energy: -107.825
where: short stacking energy: -39.929
Base-Backbone interact. energy: -1.671
local terms energy: -55.152994
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -10.214
tors. eta vs tors. theta energy: -2.882
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: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -157.624934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.624934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.441299 (E_RNA)
where:
Base-Base interactions energy: -98.806
where: short stacking energy: -37.823
Base-Backbone interact. energy: -0.797
local terms energy: -59.838559
where:
bonds (distance) C4'-P energy: -14.422
bonds (distance) P-C4' energy: -14.178
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -3.605
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: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -156.253817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.374964 (E_RNA)
where:
Base-Base interactions energy: -102.281
where: short stacking energy: -34.719
Base-Backbone interact. energy: -0.033
local terms energy: -56.078088
where:
bonds (distance) C4'-P energy: -14.218
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -5.566
tors. eta vs tors. theta energy: -5.157
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -125.033582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.033582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.281412 (E_RNA)
where:
Base-Base interactions energy: -81.511
where: short stacking energy: -25.547
Base-Backbone interact. energy: 1.141
local terms energy: -47.724514
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -7.452
flat angles C4'-P-C4' energy: -12.633
flat angles P-C4'-P energy: -8.867
tors. eta vs tors. theta energy: -7.860
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -263.133935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.133935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.224970 (E_RNA)
where:
Base-Base interactions energy: -174.254
where: short stacking energy: -84.978
Base-Backbone interact. energy: -0.009
local terms energy: -89.423158
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -216.162677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.475905 (E_RNA)
where:
Base-Base interactions energy: -138.456
where: short stacking energy: -54.145
Base-Backbone interact. energy: -0.466
local terms energy: -77.553973
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -8.593
tors. eta vs tors. theta energy: -14.924
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -196.459101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.459101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.654974 (E_RNA)
where:
Base-Base interactions energy: -123.926
where: short stacking energy: -49.126
Base-Backbone interact. energy: -0.210
local terms energy: -75.518929
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -20.113
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -9.062
tors. eta vs tors. theta energy: -10.951
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -201.468816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.468816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.989267 (E_RNA)
where:
Base-Base interactions energy: -132.996
where: short stacking energy: -52.219
Base-Backbone interact. energy: -0.345
local terms energy: -68.786132
where:
bonds (distance) C4'-P energy: -10.473
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -15.785
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -13.979
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -181.775689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.751571 (E_RNA)
where:
Base-Base interactions energy: -119.786
where: short stacking energy: -43.475
Base-Backbone interact. energy: -0.959
local terms energy: -62.006896
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -9.658
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -8.436
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: 6, replica: 1
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -157.872337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.872337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.918708 (E_RNA)
where:
Base-Base interactions energy: -105.701
where: short stacking energy: -32.687
Base-Backbone interact. energy: -1.448
local terms energy: -54.794389
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -3.990
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -169.640581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.640581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.572920 (E_RNA)
where:
Base-Base interactions energy: -110.630
where: short stacking energy: -39.099
Base-Backbone interact. energy: -0.139
local terms energy: -62.759791
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -18.060
flat angles C4'-P-C4' energy: -14.605
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -122.486246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.486246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.969059 (E_RNA)
where:
Base-Base interactions energy: -82.596
where: short stacking energy: -26.984
Base-Backbone interact. energy: 1.549
local terms energy: -44.922809
where:
bonds (distance) C4'-P energy: -11.560
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -10.904
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: 2.321
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -268.149426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.421822 (E_RNA)
where:
Base-Base interactions energy: -183.545
where: short stacking energy: -87.684
Base-Backbone interact. energy: -0.001
local terms energy: -85.292009
where:
bonds (distance) C4'-P energy: -11.796
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -20.306
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -28.929
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -212.132331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.666680 (E_RNA)
where:
Base-Base interactions energy: -134.275
where: short stacking energy: -55.026
Base-Backbone interact. energy: -0.644
local terms energy: -77.748178
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -21.542
flat angles C4'-P-C4' energy: -16.793
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -207.210825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.210825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.447859 (E_RNA)
where:
Base-Base interactions energy: -138.365
where: short stacking energy: -58.163
Base-Backbone interact. energy: 0.134
local terms energy: -69.294530
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -15.464
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -14.385
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -198.578290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.578290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.660204 (E_RNA)
where:
Base-Base interactions energy: -130.955
where: short stacking energy: -49.248
Base-Backbone interact. energy: -0.686
local terms energy: -67.018774
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -16.380
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -9.781
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -190.411272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.769160 (E_RNA)
where:
Base-Base interactions energy: -127.416
where: short stacking energy: -50.390
Base-Backbone interact. energy: 0.518
local terms energy: -63.871467
where:
bonds (distance) C4'-P energy: -12.912
bonds (distance) P-C4' energy: -14.878
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -4.358
tors. eta vs tors. theta energy: -14.588
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: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -176.278579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.217528 (E_RNA)
where:
Base-Base interactions energy: -118.279
where: short stacking energy: -40.178
Base-Backbone interact. energy: 0.235
local terms energy: -59.173368
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -12.994
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -8.823
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: 7, replica: 1
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -155.009586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.292912 (E_RNA)
where:
Base-Base interactions energy: -103.183
where: short stacking energy: -31.567
Base-Backbone interact. energy: -1.125
local terms energy: -53.028322
where:
bonds (distance) C4'-P energy: -9.193
bonds (distance) P-C4' energy: -14.490
flat angles C4'-P-C4' energy: -14.904
flat angles P-C4'-P energy: -7.670
tors. eta vs tors. theta energy: -6.771
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -126.261879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.261879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.203955 (E_RNA)
where:
Base-Base interactions energy: -79.070
where: short stacking energy: -26.885
Base-Backbone interact. energy: -0.910
local terms energy: -54.223393
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -0.162
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -279.860763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.114205 (E_RNA)
where:
Base-Base interactions energy: -185.655
where: short stacking energy: -89.914
Base-Backbone interact. energy: -0.003
local terms energy: -94.637685
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -27.660
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -212.202484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.202484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.369230 (E_RNA)
where:
Base-Base interactions energy: -147.657
where: short stacking energy: -59.145
Base-Backbone interact. energy: -0.010
local terms energy: -64.701978
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -12.517
flat angles C4'-P-C4' energy: -14.150
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -16.026
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -195.489171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.489171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.924045 (E_RNA)
where:
Base-Base interactions energy: -131.780
where: short stacking energy: -50.458
Base-Backbone interact. energy: -2.106
local terms energy: -62.038308
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -3.177
tors. eta vs tors. theta energy: -8.630
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -208.633661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.906481 (E_RNA)
where:
Base-Base interactions energy: -136.432
where: short stacking energy: -54.150
Base-Backbone interact. energy: -0.583
local terms energy: -71.909957
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -15.391
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -194.214668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.214668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.036610 (E_RNA)
where:
Base-Base interactions energy: -131.994
where: short stacking energy: -47.314
Base-Backbone interact. energy: 1.333
local terms energy: -64.375070
where:
bonds (distance) C4'-P energy: -6.697
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -13.687
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: 6, replica: 7
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -187.504757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.849401 (E_RNA)
where:
Base-Base interactions energy: -130.421
where: short stacking energy: -50.107
Base-Backbone interact. energy: -0.246
local terms energy: -58.433370
where:
bonds (distance) C4'-P energy: -12.214
bonds (distance) P-C4' energy: -13.157
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -10.771
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -124.844772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.844772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.025804 (E_RNA)
where:
Base-Base interactions energy: -83.320
where: short stacking energy: -31.419
Base-Backbone interact. energy: 1.789
local terms energy: -55.007987
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -4.023
Dist. restrs. and SS energy: 9.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -132.405710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.405710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.392713 (E_RNA)
where:
Base-Base interactions energy: -81.923
where: short stacking energy: -32.138
Base-Backbone interact. energy: -0.980
local terms energy: -55.835097
where:
bonds (distance) C4'-P energy: -16.749
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -12.283
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -6.630
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -277.548513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.548513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.739817 (E_RNA)
where:
Base-Base interactions energy: -184.170
where: short stacking energy: -89.610
Base-Backbone interact. energy: -0.001
local terms energy: -93.568659
where:
bonds (distance) C4'-P energy: -11.326
bonds (distance) P-C4' energy: -18.423
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -216.372196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.372196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.523990 (E_RNA)
where:
Base-Base interactions energy: -143.375
where: short stacking energy: -59.645
Base-Backbone interact. energy: 0.029
local terms energy: -73.177307
where:
bonds (distance) C4'-P energy: -12.237
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -16.449
flat angles P-C4'-P energy: -10.002
tors. eta vs tors. theta energy: -17.690
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -198.353909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.353909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.529207 (E_RNA)
where:
Base-Base interactions energy: -132.856
where: short stacking energy: -51.038
Base-Backbone interact. energy: -0.053
local terms energy: -65.620210
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -11.806
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -10.744
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -206.782075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.774197 (E_RNA)
where:
Base-Base interactions energy: -133.231
where: short stacking energy: -53.204
Base-Backbone interact. energy: -0.650
local terms energy: -73.892705
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -19.374
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -12.122
tors. eta vs tors. theta energy: -11.856
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -203.198335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.198335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.480519 (E_RNA)
where:
Base-Base interactions energy: -136.443
where: short stacking energy: -60.471
Base-Backbone interact. energy: 2.000
local terms energy: -69.036993
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -4.963
tors. eta vs tors. theta energy: -17.763
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -192.961256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.032444 (E_RNA)
where:
Base-Base interactions energy: -122.875
where: short stacking energy: -52.652
Base-Backbone interact. energy: -0.632
local terms energy: -73.515776
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -15.893
Dist. restrs. and SS energy: 3.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -108.854409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.854409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.054541 (E_RNA)
where:
Base-Base interactions energy: -71.073
where: short stacking energy: -23.579
Base-Backbone interact. energy: -0.453
local terms energy: -47.511436
where:
bonds (distance) C4'-P energy: -10.848
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -17.828
flat angles P-C4'-P energy: -2.369
tors. eta vs tors. theta energy: -2.008
Dist. restrs. and SS energy: 9.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -104.500121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.026586 (E_RNA)
where:
Base-Base interactions energy: -79.805
where: short stacking energy: -29.781
Base-Backbone interact. energy: -0.661
local terms energy: -34.033263
where:
bonds (distance) C4'-P energy: -10.771
bonds (distance) P-C4' energy: -5.275
flat angles C4'-P-C4' energy: -5.147
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -3.106
Dist. restrs. and SS energy: 9.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -267.236222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.236222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.602530 (E_RNA)
where:
Base-Base interactions energy: -186.965
where: short stacking energy: -87.971
Base-Backbone interact. energy: -0.003
local terms energy: -81.124271
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -14.045
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -26.283
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -222.016283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.016283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.189167 (E_RNA)
where:
Base-Base interactions energy: -149.548
where: short stacking energy: -60.340
Base-Backbone interact. energy: -0.515
local terms energy: -72.348578
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -16.129
flat angles P-C4'-P energy: -10.686
tors. eta vs tors. theta energy: -15.166
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -204.770231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.121485 (E_RNA)
where:
Base-Base interactions energy: -145.468
where: short stacking energy: -49.003
Base-Backbone interact. energy: -0.512
local terms energy: -59.141385
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -11.199
flat angles C4'-P-C4' energy: -13.222
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -11.180
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -179.430249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.430249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.429843 (E_RNA)
where:
Base-Base interactions energy: -116.022
where: short stacking energy: -38.624
Base-Backbone interact. energy: -1.113
local terms energy: -63.294100
where:
bonds (distance) C4'-P energy: -10.070
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -11.288
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -190.043065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.043065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.741628 (E_RNA)
where:
Base-Base interactions energy: -128.184
where: short stacking energy: -50.604
Base-Backbone interact. energy: 0.021
local terms energy: -66.530529
where:
bonds (distance) C4'-P energy: -11.631
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -14.380
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -14.141
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -171.068767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.068767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.047552 (E_RNA)
where:
Base-Base interactions energy: -112.131
where: short stacking energy: -44.233
Base-Backbone interact. energy: -0.166
local terms energy: -62.444997
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -12.064
flat angles C4'-P-C4' energy: -8.670
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -12.397
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -118.688348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.070207 (E_RNA)
where:
Base-Base interactions energy: -73.879
where: short stacking energy: -21.726
Base-Backbone interact. energy: -0.811
local terms energy: -51.886065
where:
bonds (distance) C4'-P energy: -9.814
bonds (distance) P-C4' energy: -16.612
flat angles C4'-P-C4' energy: -13.482
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -2.999
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -119.210919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.210919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.505332 (E_RNA)
where:
Base-Base interactions energy: -77.401
where: short stacking energy: -25.210
Base-Backbone interact. energy: -0.374
local terms energy: -45.508842
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -13.467
flat angles C4'-P-C4' energy: -9.012
flat angles P-C4'-P energy: -4.686
tors. eta vs tors. theta energy: -4.523
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -274.814285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.842548 (E_RNA)
where:
Base-Base interactions energy: -185.152
where: short stacking energy: -89.766
Base-Backbone interact. energy: -0.001
local terms energy: -92.031140
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -25.695
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -206.389296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.012372 (E_RNA)
where:
Base-Base interactions energy: -134.972
where: short stacking energy: -48.881
Base-Backbone interact. energy: -0.625
local terms energy: -72.255563
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -17.109
flat angles C4'-P-C4' energy: -18.080
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -8.106
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -211.208322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.899635 (E_RNA)
where:
Base-Base interactions energy: -143.213
where: short stacking energy: -56.330
Base-Backbone interact. energy: -0.703
local terms energy: -67.983868
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -11.308
flat angles C4'-P-C4' energy: -14.258
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -14.930
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -200.031099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.031099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.038157 (E_RNA)
where:
Base-Base interactions energy: -131.727
where: short stacking energy: -49.350
Base-Backbone interact. energy: -0.810
local terms energy: -68.595340
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -13.023
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 1.007 (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: 3
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -181.714562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.740127 (E_RNA)
where:
Base-Base interactions energy: -124.519
where: short stacking energy: -49.121
Base-Backbone interact. energy: -0.626
local terms energy: -57.595519
where:
bonds (distance) C4'-P energy: -10.769
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -12.402
flat angles P-C4'-P energy: -8.192
tors. eta vs tors. theta energy: -10.193
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: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -194.101401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.101401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.942686 (E_RNA)
where:
Base-Base interactions energy: -120.990
where: short stacking energy: -51.711
Base-Backbone interact. energy: -0.014
local terms energy: -76.516539
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -19.143
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -149.184225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.184225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.177871 (E_RNA)
where:
Base-Base interactions energy: -96.556
where: short stacking energy: -35.335
Base-Backbone interact. energy: 0.040
local terms energy: -56.451860
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -14.033
flat angles C4'-P-C4' energy: -11.290
flat angles P-C4'-P energy: -10.427
tors. eta vs tors. theta energy: -5.741
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -119.569163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.569163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.959293 (E_RNA)
where:
Base-Base interactions energy: -77.475
where: short stacking energy: -22.061
Base-Backbone interact. energy: -0.562
local terms energy: -49.921525
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -12.957
flat angles C4'-P-C4' energy: -6.363
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -3.482
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -217.470876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.470876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.739525 (E_RNA)
where:
Base-Base interactions energy: -144.173
where: short stacking energy: -55.321
Base-Backbone interact. energy: -0.792
local terms energy: -73.891912
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -8.899
tors. eta vs tors. theta energy: -13.413
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -262.142506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.142506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.616366 (E_RNA)
where:
Base-Base interactions energy: -173.359
where: short stacking energy: -82.361
Base-Backbone interact. energy: -0.047
local terms energy: -92.255715
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -16.969
flat angles C4'-P-C4' energy: -18.281
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -216.951674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.951674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.216195 (E_RNA)
where:
Base-Base interactions energy: -139.862
where: short stacking energy: -57.158
Base-Backbone interact. energy: -0.746
local terms energy: -78.939191
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -17.932
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -16.294
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -207.398223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.398223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.494112 (E_RNA)
where:
Base-Base interactions energy: -139.939
where: short stacking energy: -55.083
Base-Backbone interact. energy: -0.381
local terms energy: -67.174808
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -15.979
flat angles C4'-P-C4' energy: -15.010
flat angles P-C4'-P energy: -8.318
tors. eta vs tors. theta energy: -14.037
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: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -198.461376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.461376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.631920 (E_RNA)
where:
Base-Base interactions energy: -134.776
where: short stacking energy: -56.886
Base-Backbone interact. energy: -0.400
local terms energy: -63.455671
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -11.128
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -14.737
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -187.534584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.534584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.825648 (E_RNA)
where:
Base-Base interactions energy: -129.296
where: short stacking energy: -53.190
Base-Backbone interact. energy: -0.184
local terms energy: -58.393956
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -10.982
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: -9.309
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -145.074305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.074305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.871170 (E_RNA)
where:
Base-Base interactions energy: -108.901
where: short stacking energy: -46.035
Base-Backbone interact. energy: -0.286
local terms energy: -43.536683
where:
bonds (distance) C4'-P energy: -10.140
bonds (distance) P-C4' energy: -10.856
flat angles C4'-P-C4' energy: -9.466
flat angles P-C4'-P energy: -2.903
tors. eta vs tors. theta energy: -10.173
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -135.885385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.885385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.164267 (E_RNA)
where:
Base-Base interactions energy: -83.769
where: short stacking energy: -34.255
Base-Backbone interact. energy: 0.343
local terms energy: -61.738730
where:
bonds (distance) C4'-P energy: -11.699
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -13.563
flat angles P-C4'-P energy: -10.409
tors. eta vs tors. theta energy: -10.392
Dist. restrs. and SS energy: 9.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -229.241551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.241551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.488196 (E_RNA)
where:
Base-Base interactions energy: -147.782
where: short stacking energy: -61.916
Base-Backbone interact. energy: -1.044
local terms energy: -81.477749
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -18.518
flat angles C4'-P-C4' energy: -16.472
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -17.367
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -256.452156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.452156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.269234 (E_RNA)
where:
Base-Base interactions energy: -177.407
where: short stacking energy: -86.167
Base-Backbone interact. energy: -0.008
local terms energy: -82.736327
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -26.773
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -208.264046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.264046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.471464 (E_RNA)
where:
Base-Base interactions energy: -141.072
where: short stacking energy: -53.321
Base-Backbone interact. energy: 0.194
local terms energy: -67.593572
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -11.368
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -13.574
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -206.708482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.708482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.228066 (E_RNA)
where:
Base-Base interactions energy: -131.481
where: short stacking energy: -54.581
Base-Backbone interact. energy: -0.163
local terms energy: -76.583497
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -15.415
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -13.957
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -203.693225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.693225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.857885 (E_RNA)
where:
Base-Base interactions energy: -143.370
where: short stacking energy: -60.174
Base-Backbone interact. energy: -0.386
local terms energy: -64.143284
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -10.530
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -188.414066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.414066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.646395 (E_RNA)
where:
Base-Base interactions energy: -133.736
where: short stacking energy: -52.862
Base-Backbone interact. energy: 0.222
local terms energy: -55.268328
where:
bonds (distance) C4'-P energy: -9.310
bonds (distance) P-C4' energy: -10.869
flat angles C4'-P-C4' energy: -16.979
flat angles P-C4'-P energy: -2.883
tors. eta vs tors. theta energy: -15.228
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -149.859489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.688397 (E_RNA)
where:
Base-Base interactions energy: -94.181
where: short stacking energy: -37.940
Base-Backbone interact. energy: -0.438
local terms energy: -58.263101
where:
bonds (distance) C4'-P energy: -14.675
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -10.714
flat angles P-C4'-P energy: -9.471
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -124.281413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.281413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.142626 (E_RNA)
where:
Base-Base interactions energy: -82.005
where: short stacking energy: -29.484
Base-Backbone interact. energy: -0.609
local terms energy: -48.622206
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -14.955
flat angles C4'-P-C4' energy: -11.118
flat angles P-C4'-P energy: -8.037
tors. eta vs tors. theta energy: -1.571
Dist. restrs. and SS energy: 6.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -269.401278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.401278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.550441 (E_RNA)
where:
Base-Base interactions energy: -179.277
where: short stacking energy: -88.377
Base-Backbone interact. energy: -0.001
local terms energy: -91.280888
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -25.512
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -223.465443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.759810 (E_RNA)
where:
Base-Base interactions energy: -148.509
where: short stacking energy: -61.173
Base-Backbone interact. energy: -0.523
local terms energy: -74.727556
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -13.668
flat angles C4'-P-C4' energy: -17.879
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -15.244
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -212.940234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.940234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.449432 (E_RNA)
where:
Base-Base interactions energy: -138.808
where: short stacking energy: -58.658
Base-Backbone interact. energy: -0.242
local terms energy: -74.418267
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -16.467
flat angles P-C4'-P energy: -10.572
tors. eta vs tors. theta energy: -15.467
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -195.479123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.479123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.832162 (E_RNA)
where:
Base-Base interactions energy: -131.077
where: short stacking energy: -52.336
Base-Backbone interact. energy: -0.523
local terms energy: -65.733543
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -198.362977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.937921 (E_RNA)
where:
Base-Base interactions energy: -135.034
where: short stacking energy: -50.869
Base-Backbone interact. energy: -0.242
local terms energy: -64.753083
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -12.944
flat angles C4'-P-C4' energy: -15.187
flat angles P-C4'-P energy: -4.407
tors. eta vs tors. theta energy: -16.486
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -186.806718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.087619 (E_RNA)
where:
Base-Base interactions energy: -129.238
where: short stacking energy: -44.289
Base-Backbone interact. energy: -0.327
local terms energy: -59.419007
where:
bonds (distance) C4'-P energy: -9.462
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -13.560
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -13.098
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -143.744562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.892110 (E_RNA)
where:
Base-Base interactions energy: -99.610
where: short stacking energy: -36.683
Base-Backbone interact. energy: 3.214
local terms energy: -54.496137
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -5.279
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -5.047
Dist. restrs. and SS energy: 7.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -144.437569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.232060 (E_RNA)
where:
Base-Base interactions energy: -103.753
where: short stacking energy: -37.333
Base-Backbone interact. energy: -0.614
local terms energy: -43.865174
where:
bonds (distance) C4'-P energy: -7.838
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -1.295
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -273.160667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.844521 (E_RNA)
where:
Base-Base interactions energy: -180.832
where: short stacking energy: -86.042
Base-Backbone interact. energy: -0.003
local terms energy: -94.237399
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -26.361
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -202.793637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.793637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.862292 (E_RNA)
where:
Base-Base interactions energy: -130.958
where: short stacking energy: -47.195
Base-Backbone interact. energy: 0.405
local terms energy: -72.309350
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -17.575
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -10.043
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -203.857962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.857962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.578938 (E_RNA)
where:
Base-Base interactions energy: -132.110
where: short stacking energy: -50.808
Base-Backbone interact. energy: -1.593
local terms energy: -71.374534
where:
bonds (distance) C4'-P energy: -10.535
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -13.598
tors. eta vs tors. theta energy: -12.429
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -201.616818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.854476 (E_RNA)
where:
Base-Base interactions energy: -135.489
where: short stacking energy: -64.266
Base-Backbone interact. energy: 3.076
local terms energy: -70.892146
where:
bonds (distance) C4'-P energy: -15.358
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -16.049
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -201.410020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.410020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.770870 (E_RNA)
where:
Base-Base interactions energy: -139.066
where: short stacking energy: -56.347
Base-Backbone interact. energy: -0.578
local terms energy: -62.589673
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -13.998
flat angles C4'-P-C4' energy: -12.076
flat angles P-C4'-P energy: -1.838
tors. eta vs tors. theta energy: -16.757
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -151.497445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.497445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.246536 (E_RNA)
where:
Base-Base interactions energy: -90.781
where: short stacking energy: -27.866
Base-Backbone interact. energy: -0.553
local terms energy: -64.967261
where:
bonds (distance) C4'-P energy: -14.660
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -14.803
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -2.882
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -189.662784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.334115 (E_RNA)
where:
Base-Base interactions energy: -134.502
where: short stacking energy: -56.274
Base-Backbone interact. energy: -0.641
local terms energy: -55.191102
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -8.984
flat angles C4'-P-C4' energy: -9.438
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -13.021
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -134.882054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.882054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.808266 (E_RNA)
where:
Base-Base interactions energy: -82.928
where: short stacking energy: -29.591
Base-Backbone interact. energy: -0.575
local terms energy: -56.305408
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -10.476
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -3.211
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: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -269.262139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.262139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.318825 (E_RNA)
where:
Base-Base interactions energy: -186.690
where: short stacking energy: -91.336
Base-Backbone interact. energy: -0.001
local terms energy: -83.151252
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -13.981
flat angles P-C4'-P energy: -10.848
tors. eta vs tors. theta energy: -24.572
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -206.153652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.550962 (E_RNA)
where:
Base-Base interactions energy: -131.666
where: short stacking energy: -50.865
Base-Backbone interact. energy: -0.537
local terms energy: -74.508834
where:
bonds (distance) C4'-P energy: -15.646
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -14.557
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -13.737
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -214.278495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.278495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.511098 (E_RNA)
where:
Base-Base interactions energy: -139.989
where: short stacking energy: -59.931
Base-Backbone interact. energy: -0.474
local terms energy: -75.060185
where:
bonds (distance) C4'-P energy: -15.376
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -12.869
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -216.638264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.638264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.307804 (E_RNA)
where:
Base-Base interactions energy: -137.913
where: short stacking energy: -51.778
Base-Backbone interact. energy: -0.783
local terms energy: -78.611600
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -11.600
tors. eta vs tors. theta energy: -14.335
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: 8
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -199.202873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.202873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.518204 (E_RNA)
where:
Base-Base interactions energy: -135.612
where: short stacking energy: -51.879
Base-Backbone interact. energy: -0.453
local terms energy: -63.838115
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -15.497
flat angles C4'-P-C4' energy: -13.439
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -10.036
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -144.326359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.326359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.019120 (E_RNA)
where:
Base-Base interactions energy: -92.012
where: short stacking energy: -27.787
Base-Backbone interact. energy: -0.931
local terms energy: -54.076187
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -11.423
flat angles P-C4'-P energy: -2.396
tors. eta vs tors. theta energy: -5.606
Dist. restrs. and SS energy: 2.693 (S_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: 374
Temperature: 1.285714
Total energy: -184.266746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.583786 (E_RNA)
where:
Base-Base interactions energy: -126.011
where: short stacking energy: -50.605
Base-Backbone interact. energy: 0.346
local terms energy: -59.191682
where:
bonds (distance) C4'-P energy: -13.118
bonds (distance) P-C4' energy: -11.567
flat angles C4'-P-C4' energy: -13.339
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -15.722
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -130.045963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.045963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.407887 (E_RNA)
where:
Base-Base interactions energy: -87.788
where: short stacking energy: -38.250
Base-Backbone interact. energy: -0.378
local terms energy: -50.617926
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -14.674
flat angles C4'-P-C4' energy: -5.137
flat angles P-C4'-P energy: -9.150
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -266.963582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.963582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.660619 (E_RNA)
where:
Base-Base interactions energy: -183.970
where: short stacking energy: -88.175
Base-Backbone interact. energy: -0.001
local terms energy: -83.803752
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -11.961
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -24.304
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -223.664554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.669685 (E_RNA)
where:
Base-Base interactions energy: -151.489
where: short stacking energy: -60.751
Base-Backbone interact. energy: -0.984
local terms energy: -71.196553
where:
bonds (distance) C4'-P energy: -10.200
bonds (distance) P-C4' energy: -14.314
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -16.183
Dist. restrs. and SS energy: 0.005 (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: 6
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -214.953095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.079092 (E_RNA)
where:
Base-Base interactions energy: -143.293
where: short stacking energy: -61.373
Base-Backbone interact. energy: -0.191
local terms energy: -71.595710
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -16.124
flat angles C4'-P-C4' energy: -14.797
flat angles P-C4'-P energy: -9.169
tors. eta vs tors. theta energy: -14.956
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -205.692449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.692449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.989144 (E_RNA)
where:
Base-Base interactions energy: -137.686
where: short stacking energy: -52.469
Base-Backbone interact. energy: -0.558
local terms energy: -68.372219
where:
bonds (distance) C4'-P energy: -14.138
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -17.582
flat angles P-C4'-P energy: -9.478
tors. eta vs tors. theta energy: -12.167
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -196.288190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.288190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.483969 (E_RNA)
where:
Base-Base interactions energy: -131.874
where: short stacking energy: -40.775
Base-Backbone interact. energy: 1.256
local terms energy: -66.055275
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -13.424
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -12.803
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -174.249642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.249642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.004848 (E_RNA)
where:
Base-Base interactions energy: -122.259
where: short stacking energy: -43.758
Base-Backbone interact. energy: 0.433
local terms energy: -53.178545
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -13.383
flat angles C4'-P-C4' energy: -10.613
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -9.435
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: 7, replica: 2
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -112.545874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.545874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.169915 (E_RNA)
where:
Base-Base interactions energy: -68.792
where: short stacking energy: -22.788
Base-Backbone interact. energy: 0.214
local terms energy: -51.592466
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -11.157
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -8.865
tors. eta vs tors. theta energy: 0.021
Dist. restrs. and SS energy: 7.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -132.307778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.307778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.350575 (E_RNA)
where:
Base-Base interactions energy: -85.872
where: short stacking energy: -42.132
Base-Backbone interact. energy: -0.211
local terms energy: -53.731757
where:
bonds (distance) C4'-P energy: -12.001
bonds (distance) P-C4' energy: -13.079
flat angles C4'-P-C4' energy: -6.704
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -9.621
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -274.940449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.438037 (E_RNA)
where:
Base-Base interactions energy: -179.900
where: short stacking energy: -85.962
Base-Backbone interact. energy: -0.000
local terms energy: -95.537326
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -26.893
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -212.982662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.187821 (E_RNA)
where:
Base-Base interactions energy: -139.428
where: short stacking energy: -60.517
Base-Backbone interact. energy: -0.680
local terms energy: -73.079850
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -17.792
flat angles P-C4'-P energy: -7.927
tors. eta vs tors. theta energy: -13.690
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -218.174648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.174648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.954362 (E_RNA)
where:
Base-Base interactions energy: -145.183
where: short stacking energy: -59.970
Base-Backbone interact. energy: -0.531
local terms energy: -74.560352
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -17.602
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -14.985
Dist. restrs. and SS energy: 0.780 (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: 6
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -200.059041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.995437 (E_RNA)
where:
Base-Base interactions energy: -130.388
where: short stacking energy: -49.100
Base-Backbone interact. energy: 0.215
local terms energy: -70.822348
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -7.581
tors. eta vs tors. theta energy: -13.355
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -190.605176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.605176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.251117 (E_RNA)
where:
Base-Base interactions energy: -132.945
where: short stacking energy: -51.381
Base-Backbone interact. energy: -0.515
local terms energy: -58.268529
where:
bonds (distance) C4'-P energy: -12.584
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -7.837
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -10.395
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -160.803598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.803598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.137540 (E_RNA)
where:
Base-Base interactions energy: -120.257
where: short stacking energy: -39.669
Base-Backbone interact. energy: -0.086
local terms energy: -40.852457
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -3.358
flat angles P-C4'-P energy: -1.691
tors. eta vs tors. theta energy: -9.267
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -136.221341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.740611 (E_RNA)
where:
Base-Base interactions energy: -86.664
where: short stacking energy: -28.975
Base-Backbone interact. energy: 0.965
local terms energy: -61.591973
where:
bonds (distance) C4'-P energy: -16.166
bonds (distance) P-C4' energy: -12.305
flat angles C4'-P-C4' energy: -12.835
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -8.976
Dist. restrs. and SS energy: 7.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -99.854383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.202290 (E_RNA)
where:
Base-Base interactions energy: -73.404
where: short stacking energy: -21.322
Base-Backbone interact. energy: -0.506
local terms energy: -38.654597
where:
bonds (distance) C4'-P energy: -8.616
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -10.674
flat angles P-C4'-P energy: -2.919
tors. eta vs tors. theta energy: -1.516
Dist. restrs. and SS energy: 12.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -272.216868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.216868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.552439 (E_RNA)
where:
Base-Base interactions energy: -176.896
where: short stacking energy: -83.561
Base-Backbone interact. energy: -0.009
local terms energy: -95.647768
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -27.651
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -219.292909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.292909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.394943 (E_RNA)
where:
Base-Base interactions energy: -144.640
where: short stacking energy: -60.114
Base-Backbone interact. energy: -0.482
local terms energy: -75.265823
where:
bonds (distance) C4'-P energy: -16.817
bonds (distance) P-C4' energy: -15.604
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -15.682
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -208.808805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.808805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.076676 (E_RNA)
where:
Base-Base interactions energy: -134.673
where: short stacking energy: -56.524
Base-Backbone interact. energy: -0.584
local terms energy: -73.820449
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -16.430
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -189.801267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.801267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.639496 (E_RNA)
where:
Base-Base interactions energy: -125.762
where: short stacking energy: -44.139
Base-Backbone interact. energy: 0.283
local terms energy: -65.160263
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -8.739
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: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -195.739659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.739659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.354842 (E_RNA)
where:
Base-Base interactions energy: -121.924
where: short stacking energy: -47.219
Base-Backbone interact. energy: -1.286
local terms energy: -73.145084
where:
bonds (distance) C4'-P energy: -12.431
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -16.464
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -152.810595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.810595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.926870 (E_RNA)
where:
Base-Base interactions energy: -103.746
where: short stacking energy: -36.497
Base-Backbone interact. energy: 0.255
local terms energy: -53.579811
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -4.156
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -161.004881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.004881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.106425 (E_RNA)
where:
Base-Base interactions energy: -110.629
where: short stacking energy: -45.199
Base-Backbone interact. energy: -0.329
local terms energy: -56.506581
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -13.158
flat angles C4'-P-C4' energy: -13.304
flat angles P-C4'-P energy: -4.451
tors. eta vs tors. theta energy: -13.217
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -96.162209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.162209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.703244 (E_RNA)
where:
Base-Base interactions energy: -59.605
where: short stacking energy: -15.864
Base-Backbone interact. energy: -0.851
local terms energy: -45.766053
where:
bonds (distance) C4'-P energy: -12.645
bonds (distance) P-C4' energy: -8.192
flat angles C4'-P-C4' energy: -11.089
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -272.993322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.171577 (E_RNA)
where:
Base-Base interactions energy: -188.007
where: short stacking energy: -88.574
Base-Backbone interact. energy: -0.004
local terms energy: -85.160562
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -9.711
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -25.765
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -218.674156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.674156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.160141 (E_RNA)
where:
Base-Base interactions energy: -140.195
where: short stacking energy: -58.434
Base-Backbone interact. energy: -0.284
local terms energy: -78.680797
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -8.739
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -14.152
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -193.010865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.010865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.324451 (E_RNA)
where:
Base-Base interactions energy: -123.387
where: short stacking energy: -46.723
Base-Backbone interact. energy: -0.335
local terms energy: -69.602172
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -12.570
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: 6
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -209.658219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.658219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.309462 (E_RNA)
where:
Base-Base interactions energy: -134.688
where: short stacking energy: -60.749
Base-Backbone interact. energy: 0.490
local terms energy: -76.111701
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -16.483
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -200.388760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.388760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.416679 (E_RNA)
where:
Base-Base interactions energy: -124.499
where: short stacking energy: -43.821
Base-Backbone interact. energy: -0.351
local terms energy: -75.566171
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -18.256
flat angles P-C4'-P energy: -8.657
tors. eta vs tors. theta energy: -13.865
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -142.589189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.589189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.915657 (E_RNA)
where:
Base-Base interactions energy: -95.406
where: short stacking energy: -33.564
Base-Backbone interact. energy: -0.472
local terms energy: -51.985591
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -11.387
flat angles P-C4'-P energy: -6.084
tors. eta vs tors. theta energy: -3.359
Dist. restrs. and SS energy: 3.326 (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: 7
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -177.061145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.061145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.482098 (E_RNA)
where:
Base-Base interactions energy: -114.645
where: short stacking energy: -38.893
Base-Backbone interact. energy: -0.389
local terms energy: -62.447198
where:
bonds (distance) C4'-P energy: -10.334
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -8.754
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -10.783
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: 8, replica: 2
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -95.964084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.964084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.551530 (E_RNA)
where:
Base-Base interactions energy: -57.538
where: short stacking energy: -5.139
Base-Backbone interact. energy: 0.491
local terms energy: -44.504569
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -5.184
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: 2.387
Dist. restrs. and SS energy: 5.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -276.612258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.612258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.894340 (E_RNA)
where:
Base-Base interactions energy: -188.891
where: short stacking energy: -91.948
Base-Backbone interact. energy: -0.005
local terms energy: -87.997514
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -17.734
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -25.942
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -218.829566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.829566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.200536 (E_RNA)
where:
Base-Base interactions energy: -141.915
where: short stacking energy: -63.066
Base-Backbone interact. energy: -0.327
local terms energy: -76.958408
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -15.526
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -15.772
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -206.254497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.254497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.403261 (E_RNA)
where:
Base-Base interactions energy: -134.361
where: short stacking energy: -52.170
Base-Backbone interact. energy: -0.534
local terms energy: -71.508584
where:
bonds (distance) C4'-P energy: -13.065
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -14.054
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -14.649
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -194.794044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.336546 (E_RNA)
where:
Base-Base interactions energy: -129.289
where: short stacking energy: -48.863
Base-Backbone interact. energy: -0.999
local terms energy: -65.048164
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -13.412
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -8.805
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -198.626235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.626235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.930550 (E_RNA)
where:
Base-Base interactions energy: -132.764
where: short stacking energy: -56.928
Base-Backbone interact. energy: -0.279
local terms energy: -65.887698
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -13.479
flat angles C4'-P-C4' energy: -13.797
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -13.188
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -147.538064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.538064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.398608 (E_RNA)
where:
Base-Base interactions energy: -99.886
where: short stacking energy: -32.962
Base-Backbone interact. energy: 0.538
local terms energy: -54.050493
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -6.365
flat angles P-C4'-P energy: -8.472
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -194.447990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.447990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.875138 (E_RNA)
where:
Base-Base interactions energy: -128.260
where: short stacking energy: -49.514
Base-Backbone interact. energy: -0.465
local terms energy: -67.249718
where:
bonds (distance) C4'-P energy: -16.976
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -4.138
tors. eta vs tors. theta energy: -11.713
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -108.573639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.573639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.110540 (E_RNA)
where:
Base-Base interactions energy: -67.176
where: short stacking energy: -22.650
Base-Backbone interact. energy: -0.319
local terms energy: -46.615447
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -13.796
flat angles C4'-P-C4' energy: -8.471
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -1.471
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -267.119310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.119310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.313228 (E_RNA)
where:
Base-Base interactions energy: -178.255
where: short stacking energy: -85.280
Base-Backbone interact. energy: -0.010
local terms energy: -89.048243
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -15.151
flat angles C4'-P-C4' energy: -18.172
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -24.732
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -216.854880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.847956 (E_RNA)
where:
Base-Base interactions energy: -148.653
where: short stacking energy: -55.497
Base-Backbone interact. energy: 0.423
local terms energy: -71.725864
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -15.865
flat angles C4'-P-C4' energy: -10.994
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -206.580753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.580753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.577962 (E_RNA)
where:
Base-Base interactions energy: -134.633
where: short stacking energy: -52.943
Base-Backbone interact. energy: 0.211
local terms energy: -73.155671
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -14.469
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: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -193.312042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.118400 (E_RNA)
where:
Base-Base interactions energy: -135.469
where: short stacking energy: -52.631
Base-Backbone interact. energy: -0.678
local terms energy: -58.970933
where:
bonds (distance) C4'-P energy: -9.767
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -5.942
tors. eta vs tors. theta energy: -11.875
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -187.701749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.046454 (E_RNA)
where:
Base-Base interactions energy: -123.350
where: short stacking energy: -52.990
Base-Backbone interact. energy: -0.322
local terms energy: -65.374813
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -14.680
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: -10.984
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: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -140.264333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.264333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.169188 (E_RNA)
where:
Base-Base interactions energy: -84.016
where: short stacking energy: -24.642
Base-Backbone interact. energy: -0.157
local terms energy: -60.996591
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -16.431
flat angles C4'-P-C4' energy: -13.287
flat angles P-C4'-P energy: -9.566
tors. eta vs tors. theta energy: -3.238
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -181.206765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.227104 (E_RNA)
where:
Base-Base interactions energy: -121.393
where: short stacking energy: -51.970
Base-Backbone interact. energy: -0.381
local terms energy: -61.250749
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -13.390
flat angles C4'-P-C4' energy: -9.835
flat angles P-C4'-P energy: -6.484
tors. eta vs tors. theta energy: -16.089
Dist. restrs. and SS energy: 1.020 (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: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -111.642935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.701932 (E_RNA)
where:
Base-Base interactions energy: -74.385
where: short stacking energy: -30.633
Base-Backbone interact. energy: 0.670
local terms energy: -42.986732
where:
bonds (distance) C4'-P energy: -9.975
bonds (distance) P-C4' energy: -10.221
flat angles C4'-P-C4' energy: -11.083
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -1.180
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -274.568826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.568826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.574005 (E_RNA)
where:
Base-Base interactions energy: -185.059
where: short stacking energy: -88.858
Base-Backbone interact. energy: -0.000
local terms energy: -90.695982
where:
bonds (distance) C4'-P energy: -18.460
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -12.370
tors. eta vs tors. theta energy: -26.770
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -221.969827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.469993 (E_RNA)
where:
Base-Base interactions energy: -145.942
where: short stacking energy: -59.462
Base-Backbone interact. energy: -0.530
local terms energy: -76.022876
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -14.223
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -15.065
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -200.263401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.263401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.477483 (E_RNA)
where:
Base-Base interactions energy: -132.984
where: short stacking energy: -55.723
Base-Backbone interact. energy: -0.407
local terms energy: -67.752732
where:
bonds (distance) C4'-P energy: -13.984
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -11.414
flat angles P-C4'-P energy: -9.631
tors. eta vs tors. theta energy: -12.443
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -203.368713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.368713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.583167 (E_RNA)
where:
Base-Base interactions energy: -135.558
where: short stacking energy: -51.467
Base-Backbone interact. energy: 0.046
local terms energy: -68.071818
where:
bonds (distance) C4'-P energy: -12.369
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -16.938
flat angles P-C4'-P energy: -7.124
tors. eta vs tors. theta energy: -12.597
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -203.480421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.480421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.585533 (E_RNA)
where:
Base-Base interactions energy: -135.925
where: short stacking energy: -55.387
Base-Backbone interact. energy: 2.018
local terms energy: -69.678913
where:
bonds (distance) C4'-P energy: -9.955
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -14.263
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -174.553704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.553704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.039331 (E_RNA)
where:
Base-Base interactions energy: -113.677
where: short stacking energy: -44.120
Base-Backbone interact. energy: -0.425
local terms energy: -63.986204
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -12.053
flat angles C4'-P-C4' energy: -14.555
flat angles P-C4'-P energy: -9.909
tors. eta vs tors. theta energy: -13.942
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -142.655041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.655041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.069375 (E_RNA)
where:
Base-Base interactions energy: -89.691
where: short stacking energy: -32.805
Base-Backbone interact. energy: -0.231
local terms energy: -57.260203
where:
bonds (distance) C4'-P energy: -11.262
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -16.251
flat angles P-C4'-P energy: -5.038
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 4.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -102.693064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.693064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.975345 (E_RNA)
where:
Base-Base interactions energy: -59.097
where: short stacking energy: -22.839
Base-Backbone interact. energy: 1.663
local terms energy: -56.541273
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -14.342
flat angles P-C4'-P energy: -5.735
tors. eta vs tors. theta energy: -6.011
Dist. restrs. and SS energy: 11.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -271.163153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.163153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.365940 (E_RNA)
where:
Base-Base interactions energy: -175.361
where: short stacking energy: -77.413
Base-Backbone interact. energy: -0.000
local terms energy: -96.555868
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -19.472
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -28.197
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -220.981047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.981047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.102723 (E_RNA)
where:
Base-Base interactions energy: -147.370
where: short stacking energy: -58.951
Base-Backbone interact. energy: -0.180
local terms energy: -74.729219
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -10.853
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -15.415
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -204.366374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.366374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.609920 (E_RNA)
where:
Base-Base interactions energy: -135.960
where: short stacking energy: -53.232
Base-Backbone interact. energy: 1.162
local terms energy: -69.812194
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -12.253
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -11.246
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -198.500010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.707250 (E_RNA)
where:
Base-Base interactions energy: -133.215
where: short stacking energy: -54.694
Base-Backbone interact. energy: -0.534
local terms energy: -69.750269
where:
bonds (distance) C4'-P energy: -11.131
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -16.600
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -12.677
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.792 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -195.911076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.115010 (E_RNA)
where:
Base-Base interactions energy: -128.376
where: short stacking energy: -49.040
Base-Backbone interact. energy: -0.078
local terms energy: -67.661288
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -12.634
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -13.806
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -173.679131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.679131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.501425 (E_RNA)
where:
Base-Base interactions energy: -117.772
where: short stacking energy: -50.855
Base-Backbone interact. energy: -0.064
local terms energy: -56.665864
where:
bonds (distance) C4'-P energy: -12.189
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -11.147
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: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -150.104470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.104470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.359301 (E_RNA)
where:
Base-Base interactions energy: -94.028
where: short stacking energy: -37.329
Base-Backbone interact. energy: -0.713
local terms energy: -61.618704
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -14.769
flat angles C4'-P-C4' energy: -14.084
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -6.596
Dist. restrs. and SS energy: 6.255 (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: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -79.211218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.854559 (E_RNA)
where:
Base-Base interactions energy: -40.679
where: short stacking energy: -23.471
Base-Backbone interact. energy: 0.778
local terms energy: -53.953404
where:
bonds (distance) C4'-P energy: -11.007
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -3.405
tors. eta vs tors. theta energy: -4.616
Dist. restrs. and SS energy: 14.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -273.978691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.978691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.049707 (E_RNA)
where:
Base-Base interactions energy: -184.441
where: short stacking energy: -88.494
Base-Backbone interact. energy: -0.000
local terms energy: -90.355587
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -13.477
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -26.546
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -228.879123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.879123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.948744 (E_RNA)
where:
Base-Base interactions energy: -151.263
where: short stacking energy: -66.717
Base-Backbone interact. energy: 0.559
local terms energy: -78.621150
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -16.281
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -199.053249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.053249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.512507 (E_RNA)
where:
Base-Base interactions energy: -129.781
where: short stacking energy: -57.136
Base-Backbone interact. energy: -0.335
local terms energy: -69.395979
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -10.003
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -11.105
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -210.064947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.267218 (E_RNA)
where:
Base-Base interactions energy: -137.164
where: short stacking energy: -60.796
Base-Backbone interact. energy: -0.126
local terms energy: -72.977504
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -16.665
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -11.809
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: 4
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -187.406447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.567428 (E_RNA)
where:
Base-Base interactions energy: -125.034
where: short stacking energy: -51.826
Base-Backbone interact. energy: -0.950
local terms energy: -63.439674
where:
bonds (distance) C4'-P energy: -11.561
bonds (distance) P-C4' energy: -14.795
flat angles C4'-P-C4' energy: -13.861
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -10.092
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -184.312224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.407167 (E_RNA)
where:
Base-Base interactions energy: -121.946
where: short stacking energy: -45.187
Base-Backbone interact. energy: -0.380
local terms energy: -63.081146
where:
bonds (distance) C4'-P energy: -12.111
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -13.992
flat angles P-C4'-P energy: -7.486
tors. eta vs tors. theta energy: -12.835
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: 1
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -148.718499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.931463 (E_RNA)
where:
Base-Base interactions energy: -93.634
where: short stacking energy: -33.042
Base-Backbone interact. energy: -0.137
local terms energy: -61.160466
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -12.317
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -8.755
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -99.640117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.640117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.115887 (E_RNA)
where:
Base-Base interactions energy: -63.093
where: short stacking energy: -21.806
Base-Backbone interact. energy: 0.188
local terms energy: -43.211147
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -3.156
flat angles P-C4'-P energy: -6.694
tors. eta vs tors. theta energy: 1.723
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: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -258.901113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.901113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.981412 (E_RNA)
where:
Base-Base interactions energy: -172.370
where: short stacking energy: -83.512
Base-Backbone interact. energy: -0.014
local terms energy: -87.718995
where:
bonds (distance) C4'-P energy: -10.328
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -225.197372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.197372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.772048 (E_RNA)
where:
Base-Base interactions energy: -150.628
where: short stacking energy: -68.812
Base-Backbone interact. energy: -0.354
local terms energy: -77.199708
where:
bonds (distance) C4'-P energy: -16.104
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -15.832
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -15.522
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -219.988735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.195535 (E_RNA)
where:
Base-Base interactions energy: -147.064
where: short stacking energy: -58.743
Base-Backbone interact. energy: -0.070
local terms energy: -73.061457
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -14.720
flat angles C4'-P-C4' energy: -15.054
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -15.883
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -208.002039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.002039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.066225 (E_RNA)
where:
Base-Base interactions energy: -138.037
where: short stacking energy: -59.714
Base-Backbone interact. energy: -0.083
local terms energy: -69.946351
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -13.619
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -17.307
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -181.732998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.777850 (E_RNA)
where:
Base-Base interactions energy: -118.514
where: short stacking energy: -43.644
Base-Backbone interact. energy: -0.649
local terms energy: -63.615080
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -13.039
flat angles P-C4'-P energy: -7.634
tors. eta vs tors. theta energy: -10.348
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: 6, replica: 4
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -177.386584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.853553 (E_RNA)
where:
Base-Base interactions energy: -118.431
where: short stacking energy: -39.705
Base-Backbone interact. energy: -0.649
local terms energy: -59.786923
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -10.807
flat angles P-C4'-P energy: -8.323
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -91.041850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.041850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.950252 (E_RNA)
where:
Base-Base interactions energy: -49.202
where: short stacking energy: -19.562
Base-Backbone interact. energy: -0.159
local terms energy: -52.831448
where:
bonds (distance) C4'-P energy: -15.739
bonds (distance) P-C4' energy: -10.805
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -5.616
tors. eta vs tors. theta energy: -6.586
Dist. restrs. and SS energy: 10.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -158.652062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.652062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.032037 (E_RNA)
where:
Base-Base interactions energy: -97.980
where: short stacking energy: -29.653
Base-Backbone interact. energy: -0.666
local terms energy: -61.405093
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -11.081
Dist. restrs. and SS energy: 1.380 (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: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -265.916874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.916874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.028754 (E_RNA)
where:
Base-Base interactions energy: -178.159
where: short stacking energy: -81.370
Base-Backbone interact. energy: -0.001
local terms energy: -87.868646
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -13.727
tors. eta vs tors. theta energy: -24.388
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -203.459258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.459258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.955930 (E_RNA)
where:
Base-Base interactions energy: -130.177
where: short stacking energy: -49.626
Base-Backbone interact. energy: -0.612
local terms energy: -73.985685
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -13.216
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -211.862934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.862934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.403323 (E_RNA)
where:
Base-Base interactions energy: -137.142
where: short stacking energy: -58.012
Base-Backbone interact. energy: 0.424
local terms energy: -75.684801
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -20.738
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: 4, replica: 3
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -216.288255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.288255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.522884 (E_RNA)
where:
Base-Base interactions energy: -146.720
where: short stacking energy: -61.299
Base-Backbone interact. energy: -0.636
local terms energy: -69.346048
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -13.193
flat angles C4'-P-C4' energy: -10.132
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -19.072
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -178.208924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.208924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.148439 (E_RNA)
where:
Base-Base interactions energy: -115.137
where: short stacking energy: -49.835
Base-Backbone interact. energy: -0.727
local terms energy: -63.284580
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -10.879
flat angles C4'-P-C4' energy: -11.234
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -12.404
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: 6, replica: 4
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -182.036406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.036406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.361684 (E_RNA)
where:
Base-Base interactions energy: -117.102
where: short stacking energy: -46.147
Base-Backbone interact. energy: -0.563
local terms energy: -67.956220
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -16.085
flat angles C4'-P-C4' energy: -12.688
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -10.758
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -111.083111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.083111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.387342 (E_RNA)
where:
Base-Base interactions energy: -67.528
where: short stacking energy: -31.159
Base-Backbone interact. energy: -0.237
local terms energy: -49.826383
where:
bonds (distance) C4'-P energy: -16.115
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -11.329
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -4.372
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -128.780831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.527789 (E_RNA)
where:
Base-Base interactions energy: -87.915
where: short stacking energy: -31.602
Base-Backbone interact. energy: 0.088
local terms energy: -47.927581
where:
bonds (distance) C4'-P energy: -9.697
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -14.074
flat angles P-C4'-P energy: -7.824
tors. eta vs tors. theta energy: -1.439
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -271.553793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.553793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.555062 (E_RNA)
where:
Base-Base interactions energy: -184.867
where: short stacking energy: -89.660
Base-Backbone interact. energy: -0.004
local terms energy: -87.684065
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -15.917
flat angles C4'-P-C4' energy: -21.059
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -26.082
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -208.442153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.442153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.510910 (E_RNA)
where:
Base-Base interactions energy: -136.956
where: short stacking energy: -53.941
Base-Backbone interact. energy: -0.560
local terms energy: -72.362067
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -14.174
flat angles P-C4'-P energy: -14.095
tors. eta vs tors. theta energy: -10.926
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -211.520288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.520288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.300615 (E_RNA)
where:
Base-Base interactions energy: -139.379
where: short stacking energy: -57.826
Base-Backbone interact. energy: -0.453
local terms energy: -73.051898
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -14.786
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -10.215
tors. eta vs tors. theta energy: -17.752
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -219.164213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.164213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.202450 (E_RNA)
where:
Base-Base interactions energy: -141.333
where: short stacking energy: -62.076
Base-Backbone interact. energy: -0.031
local terms energy: -77.838899
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -17.374
flat angles C4'-P-C4' energy: -14.678
flat angles P-C4'-P energy: -8.102
tors. eta vs tors. theta energy: -19.922
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -192.704315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.704315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.536102 (E_RNA)
where:
Base-Base interactions energy: -131.977
where: short stacking energy: -46.126
Base-Backbone interact. energy: -0.430
local terms energy: -61.129041
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -4.301
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -14.484
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: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -174.361852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.361852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.241375 (E_RNA)
where:
Base-Base interactions energy: -106.383
where: short stacking energy: -33.640
Base-Backbone interact. energy: 0.451
local terms energy: -71.309435
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -10.179
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -125.509331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.509331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.683909 (E_RNA)
where:
Base-Base interactions energy: -77.038
where: short stacking energy: -23.583
Base-Backbone interact. energy: -0.682
local terms energy: -48.964854
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -12.254
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -1.974
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -110.659304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.388572 (E_RNA)
where:
Base-Base interactions energy: -62.900
where: short stacking energy: -25.564
Base-Backbone interact. energy: -0.193
local terms energy: -54.294759
where:
bonds (distance) C4'-P energy: -13.682
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -8.656
flat angles P-C4'-P energy: -6.260
tors. eta vs tors. theta energy: -10.034
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -264.437867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.437867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.449794 (E_RNA)
where:
Base-Base interactions energy: -185.035
where: short stacking energy: -87.521
Base-Backbone interact. energy: -0.000
local terms energy: -81.164500
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -12.009
flat angles C4'-P-C4' energy: -14.826
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -25.002
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -228.199037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.199037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.653513 (E_RNA)
where:
Base-Base interactions energy: -150.413
where: short stacking energy: -67.184
Base-Backbone interact. energy: -0.170
local terms energy: -78.511478
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -16.693
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -212.184845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.453059 (E_RNA)
where:
Base-Base interactions energy: -140.632
where: short stacking energy: -56.313
Base-Backbone interact. energy: 0.889
local terms energy: -73.474948
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -12.050
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -209.443319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.443319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.619963 (E_RNA)
where:
Base-Base interactions energy: -143.028
where: short stacking energy: -56.574
Base-Backbone interact. energy: 0.057
local terms energy: -67.081653
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -13.328
flat angles C4'-P-C4' energy: -13.654
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -13.064
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -175.797573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.212940 (E_RNA)
where:
Base-Base interactions energy: -113.105
where: short stacking energy: -44.456
Base-Backbone interact. energy: -0.694
local terms energy: -65.738106
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -11.148
flat angles C4'-P-C4' energy: -9.938
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -118.003990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.529369 (E_RNA)
where:
Base-Base interactions energy: -78.809
where: short stacking energy: -35.023
Base-Backbone interact. energy: 4.474
local terms energy: -50.150606
where:
bonds (distance) C4'-P energy: -5.324
bonds (distance) P-C4' energy: -15.954
flat angles C4'-P-C4' energy: -12.634
flat angles P-C4'-P energy: -9.237
tors. eta vs tors. theta energy: -7.002
Dist. restrs. and SS energy: 5.525 (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: 7
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -167.368361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.368361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.036942 (E_RNA)
where:
Base-Base interactions energy: -112.108
where: short stacking energy: -47.390
Base-Backbone interact. energy: -0.712
local terms energy: -62.365968
where:
bonds (distance) C4'-P energy: -9.773
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -9.053
tors. eta vs tors. theta energy: -9.126
Dist. restrs. and SS energy: 4.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -113.538115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.538115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.532251 (E_RNA)
where:
Base-Base interactions energy: -70.958
where: short stacking energy: -29.124
Base-Backbone interact. energy: -0.342
local terms energy: -51.698723
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -9.041
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -2.215
Dist. restrs. and SS energy: 7.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -261.002550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.002550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.298792 (E_RNA)
where:
Base-Base interactions energy: -177.029
where: short stacking energy: -87.545
Base-Backbone interact. energy: -0.001
local terms energy: -84.821573
where:
bonds (distance) C4'-P energy: -18.922
bonds (distance) P-C4' energy: -11.448
flat angles C4'-P-C4' energy: -17.909
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -25.487
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -210.941477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.941477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.471182 (E_RNA)
where:
Base-Base interactions energy: -140.717
where: short stacking energy: -57.219
Base-Backbone interact. energy: -0.257
local terms energy: -71.685811
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -12.655
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -209.146964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.146964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.479542 (E_RNA)
where:
Base-Base interactions energy: -141.847
where: short stacking energy: -64.274
Base-Backbone interact. energy: -0.452
local terms energy: -67.364428
where:
bonds (distance) C4'-P energy: -12.238
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -16.498
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -212.381431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.557066 (E_RNA)
where:
Base-Base interactions energy: -141.572
where: short stacking energy: -54.876
Base-Backbone interact. energy: -0.728
local terms energy: -71.421328
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -17.173
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -10.787
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -167.986941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.986941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.262637 (E_RNA)
where:
Base-Base interactions energy: -108.620
where: short stacking energy: -46.064
Base-Backbone interact. energy: -0.017
local terms energy: -63.040973
where:
bonds (distance) C4'-P energy: -10.984
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -15.479
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -10.794
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -142.683255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.683255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.880468 (E_RNA)
where:
Base-Base interactions energy: -99.675
where: short stacking energy: -36.622
Base-Backbone interact. energy: 0.029
local terms energy: -47.701648
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -9.386
flat angles C4'-P-C4' energy: -13.618
flat angles P-C4'-P energy: -8.709
tors. eta vs tors. theta energy: 1.364
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -149.301732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.301732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.788107 (E_RNA)
where:
Base-Base interactions energy: -93.462
where: short stacking energy: -34.309
Base-Backbone interact. energy: -0.700
local terms energy: -58.658303
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -11.127
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -7.501
tors. eta vs tors. theta energy: -9.785
Dist. restrs. and SS energy: 3.486 (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: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -106.582279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.582279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.541892 (E_RNA)
where:
Base-Base interactions energy: -70.607
where: short stacking energy: -20.327
Base-Backbone interact. energy: -0.633
local terms energy: -43.227803
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -19.852
flat angles C4'-P-C4' energy: -13.985
flat angles P-C4'-P energy: 1.892
tors. eta vs tors. theta energy: 4.506
Dist. restrs. and SS energy: 6.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -262.155182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.155182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.487885 (E_RNA)
where:
Base-Base interactions energy: -174.201
where: short stacking energy: -80.833
Base-Backbone interact. energy: -0.000
local terms energy: -89.257463
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -16.832
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -25.906
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -229.610879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.610879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.449201 (E_RNA)
where:
Base-Base interactions energy: -151.949
where: short stacking energy: -64.217
Base-Backbone interact. energy: -0.448
local terms energy: -78.254684
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -12.911
flat angles P-C4'-P energy: -9.088
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -199.205446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.205446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.936697 (E_RNA)
where:
Base-Base interactions energy: -129.730
where: short stacking energy: -49.020
Base-Backbone interact. energy: -0.249
local terms energy: -70.569965
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -11.469
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -209.106557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.106557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.676858 (E_RNA)
where:
Base-Base interactions energy: -140.747
where: short stacking energy: -58.555
Base-Backbone interact. energy: -0.730
local terms energy: -69.385135
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -13.557
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -174.165070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.165070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.422105 (E_RNA)
where:
Base-Base interactions energy: -117.778
where: short stacking energy: -35.845
Base-Backbone interact. energy: -0.722
local terms energy: -56.921939
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -11.320
flat angles P-C4'-P energy: -8.403
tors. eta vs tors. theta energy: -3.646
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: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -190.395946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.395946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.311494 (E_RNA)
where:
Base-Base interactions energy: -124.306
where: short stacking energy: -47.087
Base-Backbone interact. energy: -0.745
local terms energy: -66.260242
where:
bonds (distance) C4'-P energy: -14.290
bonds (distance) P-C4' energy: -17.034
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -10.770
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: 1
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -127.853239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.863674 (E_RNA)
where:
Base-Base interactions energy: -88.214
where: short stacking energy: -34.233
Base-Backbone interact. energy: 0.604
local terms energy: -47.072174
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -9.290
flat angles C4'-P-C4' energy: -14.918
flat angles P-C4'-P energy: -7.346
tors. eta vs tors. theta energy: -1.630
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -112.862816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.862816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.681006 (E_RNA)
where:
Base-Base interactions energy: -73.590
where: short stacking energy: -23.804
Base-Backbone interact. energy: -1.016
local terms energy: -45.075282
where:
bonds (distance) C4'-P energy: -6.896
bonds (distance) P-C4' energy: -8.765
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -2.997
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -264.423486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.423486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.538150 (E_RNA)
where:
Base-Base interactions energy: -182.868
where: short stacking energy: -88.764
Base-Backbone interact. energy: -0.000
local terms energy: -85.091502
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -25.767
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -223.313525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.898996 (E_RNA)
where:
Base-Base interactions energy: -149.584
where: short stacking energy: -67.204
Base-Backbone interact. energy: -0.212
local terms energy: -74.797240
where:
bonds (distance) C4'-P energy: -17.414
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -16.223
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -208.911512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.029150 (E_RNA)
where:
Base-Base interactions energy: -142.515
where: short stacking energy: -65.462
Base-Backbone interact. energy: -1.089
local terms energy: -65.730109
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -16.379
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -6.471
tors. eta vs tors. theta energy: -14.790
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -202.879841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.879841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.587146 (E_RNA)
where:
Base-Base interactions energy: -132.621
where: short stacking energy: -49.176
Base-Backbone interact. energy: -0.247
local terms energy: -70.774119
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -12.745
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -183.260870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.083316 (E_RNA)
where:
Base-Base interactions energy: -120.328
where: short stacking energy: -49.714
Base-Backbone interact. energy: -0.581
local terms energy: -66.370314
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -13.879
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -13.920
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -174.866095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.866095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.590820 (E_RNA)
where:
Base-Base interactions energy: -113.476
where: short stacking energy: -35.699
Base-Backbone interact. energy: 0.641
local terms energy: -63.787866
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -10.149
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -10.469
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -124.842720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.842720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.125196 (E_RNA)
where:
Base-Base interactions energy: -78.055
where: short stacking energy: -26.842
Base-Backbone interact. energy: -0.202
local terms energy: -51.867845
where:
bonds (distance) C4'-P energy: -14.460
bonds (distance) P-C4' energy: -10.531
flat angles C4'-P-C4' energy: -12.176
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -3.251
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -118.401637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.401637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.450831 (E_RNA)
where:
Base-Base interactions energy: -76.077
where: short stacking energy: -21.589
Base-Backbone interact. energy: 1.585
local terms energy: -49.545769
where:
bonds (distance) C4'-P energy: -13.588
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -10.473
flat angles P-C4'-P energy: -5.670
tors. eta vs tors. theta energy: -2.567
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -274.292947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.324085 (E_RNA)
where:
Base-Base interactions energy: -185.004
where: short stacking energy: -87.879
Base-Backbone interact. energy: -0.001
local terms energy: -89.548178
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -25.429
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -215.270857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.270857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.896357 (E_RNA)
where:
Base-Base interactions energy: -142.162
where: short stacking energy: -54.748
Base-Backbone interact. energy: -0.791
local terms energy: -73.324817
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -17.229
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -13.579
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -216.307934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.795267 (E_RNA)
where:
Base-Base interactions energy: -149.700
where: short stacking energy: -64.565
Base-Backbone interact. energy: -0.206
local terms energy: -66.889287
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -12.304
flat angles C4'-P-C4' energy: -10.471
flat angles P-C4'-P energy: -11.539
tors. eta vs tors. theta energy: -18.381
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -201.355597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.355597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.423080 (E_RNA)
where:
Base-Base interactions energy: -131.979
where: short stacking energy: -45.200
Base-Backbone interact. energy: -0.358
local terms energy: -69.085388
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -10.097
tors. eta vs tors. theta energy: -11.047
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -175.389976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.670857 (E_RNA)
where:
Base-Base interactions energy: -117.018
where: short stacking energy: -38.365
Base-Backbone interact. energy: 0.075
local terms energy: -59.727197
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -13.100
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -5.373
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -177.434973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.007745 (E_RNA)
where:
Base-Base interactions energy: -121.420
where: short stacking energy: -44.029
Base-Backbone interact. energy: -0.327
local terms energy: -58.581473
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -10.788
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -134.869574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.869574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.603171 (E_RNA)
where:
Base-Base interactions energy: -85.909
where: short stacking energy: -24.573
Base-Backbone interact. energy: -0.412
local terms energy: -52.282749
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -11.910
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -5.406
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -121.513545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.513545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.530339 (E_RNA)
where:
Base-Base interactions energy: -79.528
where: short stacking energy: -31.413
Base-Backbone interact. energy: -0.262
local terms energy: -46.739904
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -9.624
flat angles C4'-P-C4' energy: -7.793
flat angles P-C4'-P energy: -9.611
tors. eta vs tors. theta energy: -4.188
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: 1, replica: 5
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -264.317615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.317615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.957073 (E_RNA)
where:
Base-Base interactions energy: -178.815
where: short stacking energy: -84.939
Base-Backbone interact. energy: -0.000
local terms energy: -86.362275
where:
bonds (distance) C4'-P energy: -12.494
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 0.639 (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: 8
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -214.788489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.788489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.343129 (E_RNA)
where:
Base-Base interactions energy: -148.434
where: short stacking energy: -63.731
Base-Backbone interact. energy: 0.181
local terms energy: -67.090592
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -7.530
tors. eta vs tors. theta energy: -15.065
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -201.863967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.863967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.446839 (E_RNA)
where:
Base-Base interactions energy: -130.566
where: short stacking energy: -49.969
Base-Backbone interact. energy: -0.234
local terms energy: -71.646693
where:
bonds (distance) C4'-P energy: -13.744
bonds (distance) P-C4' energy: -15.391
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -12.097
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: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -207.445585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.605285 (E_RNA)
where:
Base-Base interactions energy: -140.916
where: short stacking energy: -52.482
Base-Backbone interact. energy: -0.115
local terms energy: -66.574530
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -14.289
flat angles P-C4'-P energy: -10.276
tors. eta vs tors. theta energy: -11.183
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -198.522749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.001878 (E_RNA)
where:
Base-Base interactions energy: -134.980
where: short stacking energy: -50.097
Base-Backbone interact. energy: 0.233
local terms energy: -64.310488
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -14.562
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -10.496
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -157.488711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.488711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.183597 (E_RNA)
where:
Base-Base interactions energy: -106.830
where: short stacking energy: -33.915
Base-Backbone interact. energy: -0.965
local terms energy: -50.388360
where:
bonds (distance) C4'-P energy: -14.587
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -10.643
flat angles P-C4'-P energy: -3.787
tors. eta vs tors. theta energy: -7.208
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: 1
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -120.784481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.784481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.424759 (E_RNA)
where:
Base-Base interactions energy: -80.959
where: short stacking energy: -24.711
Base-Backbone interact. energy: 0.686
local terms energy: -46.225727
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -11.322
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -6.258
tors. eta vs tors. theta energy: 2.763
Dist. restrs. and SS energy: 5.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -113.287801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.716574 (E_RNA)
where:
Base-Base interactions energy: -69.225
where: short stacking energy: -24.721
Base-Backbone interact. energy: -0.491
local terms energy: -50.000936
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -12.876
flat angles C4'-P-C4' energy: -8.239
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -6.228
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -271.264999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.479081 (E_RNA)
where:
Base-Base interactions energy: -180.030
where: short stacking energy: -85.982
Base-Backbone interact. energy: -0.000
local terms energy: -91.745685
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -16.067
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -26.471
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -214.715506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.715506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.860916 (E_RNA)
where:
Base-Base interactions energy: -138.117
where: short stacking energy: -59.114
Base-Backbone interact. energy: -0.249
local terms energy: -77.488690
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -16.270
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -215.518381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.518381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.779200 (E_RNA)
where:
Base-Base interactions energy: -144.866
where: short stacking energy: -59.125
Base-Backbone interact. energy: -0.644
local terms energy: -71.131248
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -7.087
tors. eta vs tors. theta energy: -14.518
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -203.308860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.530754 (E_RNA)
where:
Base-Base interactions energy: -134.193
where: short stacking energy: -48.282
Base-Backbone interact. energy: -0.088
local terms energy: -69.641031
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -13.817
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -190.354594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.749924 (E_RNA)
where:
Base-Base interactions energy: -116.472
where: short stacking energy: -48.335
Base-Backbone interact. energy: -0.805
local terms energy: -74.863809
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -11.372
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -178.820275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.820275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.083943 (E_RNA)
where:
Base-Base interactions energy: -110.928
where: short stacking energy: -36.779
Base-Backbone interact. energy: -1.520
local terms energy: -67.635472
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -16.797
flat angles P-C4'-P energy: -6.490
tors. eta vs tors. theta energy: -10.410
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: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -128.129602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.129602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.452087 (E_RNA)
where:
Base-Base interactions energy: -77.352
where: short stacking energy: -26.815
Base-Backbone interact. energy: -0.270
local terms energy: -54.830295
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -11.924
flat angles C4'-P-C4' energy: -9.813
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -102.888103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.594962 (E_RNA)
where:
Base-Base interactions energy: -64.426
where: short stacking energy: -31.580
Base-Backbone interact. energy: 0.525
local terms energy: -49.693903
where:
bonds (distance) C4'-P energy: -12.758
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -4.371
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -4.198
Dist. restrs. and SS energy: 10.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -275.083804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.083804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.084082 (E_RNA)
where:
Base-Base interactions energy: -184.262
where: short stacking energy: -84.653
Base-Backbone interact. energy: -0.000
local terms energy: -90.821458
where:
bonds (distance) C4'-P energy: -12.105
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -19.317
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -27.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -211.165604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.165604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.467212 (E_RNA)
where:
Base-Base interactions energy: -138.249
where: short stacking energy: -57.245
Base-Backbone interact. energy: -0.236
local terms energy: -73.598490
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -8.763
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -15.273
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -207.221057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.221057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.824763 (E_RNA)
where:
Base-Base interactions energy: -132.304
where: short stacking energy: -57.733
Base-Backbone interact. energy: -0.295
local terms energy: -78.496383
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -214.746444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.746444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.171795 (E_RNA)
where:
Base-Base interactions energy: -139.770
where: short stacking energy: -58.513
Base-Backbone interact. energy: -0.175
local terms energy: -76.051440
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -187.270537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.270537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.579753 (E_RNA)
where:
Base-Base interactions energy: -121.846
where: short stacking energy: -49.587
Base-Backbone interact. energy: 0.171
local terms energy: -65.904779
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -9.955
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -179.099907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.099907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.113829 (E_RNA)
where:
Base-Base interactions energy: -115.101
where: short stacking energy: -43.732
Base-Backbone interact. energy: -0.604
local terms energy: -65.683104
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -9.995
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -130.468570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.468570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.142186 (E_RNA)
where:
Base-Base interactions energy: -85.731
where: short stacking energy: -26.264
Base-Backbone interact. energy: -0.031
local terms energy: -51.380514
where:
bonds (distance) C4'-P energy: -12.637
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -13.367
flat angles P-C4'-P energy: -2.886
tors. eta vs tors. theta energy: -5.988
Dist. restrs. and SS energy: 6.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -96.355895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.799919 (E_RNA)
where:
Base-Base interactions energy: -54.676
where: short stacking energy: -23.895
Base-Backbone interact. energy: -0.382
local terms energy: -55.741859
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -16.236
flat angles C4'-P-C4' energy: -15.521
flat angles P-C4'-P energy: -2.570
tors. eta vs tors. theta energy: -8.394
Dist. restrs. and SS energy: 14.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -273.949157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.949157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.949157 (E_RNA)
where:
Base-Base interactions energy: -182.724
where: short stacking energy: -85.629
Base-Backbone interact. energy: -0.000
local terms energy: -92.274548
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -26.399
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -211.792469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.792469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.143293 (E_RNA)
where:
Base-Base interactions energy: -140.783
where: short stacking energy: -60.007
Base-Backbone interact. energy: -0.722
local terms energy: -71.075887
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -16.571
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -8.137
tors. eta vs tors. theta energy: -12.923
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -200.475043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.475043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.589547 (E_RNA)
where:
Base-Base interactions energy: -129.141
where: short stacking energy: -48.838
Base-Backbone interact. energy: -0.222
local terms energy: -72.397740
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -8.336
tors. eta vs tors. theta energy: -11.967
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -210.275779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.275779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.475994 (E_RNA)
where:
Base-Base interactions energy: -134.741
where: short stacking energy: -53.984
Base-Backbone interact. energy: 0.282
local terms energy: -76.577572
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -14.726
flat angles P-C4'-P energy: -6.875
tors. eta vs tors. theta energy: -17.984
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -185.169184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.169184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.351193 (E_RNA)
where:
Base-Base interactions energy: -125.604
where: short stacking energy: -38.059
Base-Backbone interact. energy: -0.913
local terms energy: -58.834004
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -5.051
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -10.984
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -184.721861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.429591 (E_RNA)
where:
Base-Base interactions energy: -122.398
where: short stacking energy: -54.045
Base-Backbone interact. energy: -0.787
local terms energy: -64.009588
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -8.795
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -11.634
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -155.336641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.937768 (E_RNA)
where:
Base-Base interactions energy: -103.352
where: short stacking energy: -40.908
Base-Backbone interact. energy: -0.140
local terms energy: -54.445492
where:
bonds (distance) C4'-P energy: -13.014
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -11.346
flat angles P-C4'-P energy: -6.996
tors. eta vs tors. theta energy: -5.338
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: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -98.852997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.852997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.428314 (E_RNA)
where:
Base-Base interactions energy: -51.924
where: short stacking energy: -23.662
Base-Backbone interact. energy: -0.269
local terms energy: -55.235299
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -2.487
Dist. restrs. and SS energy: 8.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -282.023529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.198643 (E_RNA)
where:
Base-Base interactions energy: -188.292
where: short stacking energy: -89.762
Base-Backbone interact. energy: -0.000
local terms energy: -93.906650
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -25.728
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -216.544327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.056159 (E_RNA)
where:
Base-Base interactions energy: -143.582
where: short stacking energy: -63.650
Base-Backbone interact. energy: -0.873
local terms energy: -73.351073
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -17.004
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 0.512 (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: 6
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -218.648411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.274292 (E_RNA)
where:
Base-Base interactions energy: -146.281
where: short stacking energy: -64.905
Base-Backbone interact. energy: -0.382
local terms energy: -73.285029
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -20.567
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -194.275668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.462930 (E_RNA)
where:
Base-Base interactions energy: -129.942
where: short stacking energy: -49.888
Base-Backbone interact. energy: -0.216
local terms energy: -64.329945
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -3.167
tors. eta vs tors. theta energy: -11.140
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -204.554949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.554949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.652764 (E_RNA)
where:
Base-Base interactions energy: -137.218
where: short stacking energy: -52.330
Base-Backbone interact. energy: -0.718
local terms energy: -66.892501
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -5.850
tors. eta vs tors. theta energy: -13.296
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -184.225556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.225556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.452647 (E_RNA)
where:
Base-Base interactions energy: -128.499
where: short stacking energy: -46.746
Base-Backbone interact. energy: -0.962
local terms energy: -55.991446
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -13.130
flat angles C4'-P-C4' energy: -9.626
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -10.727
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -136.177677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.177677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.912085 (E_RNA)
where:
Base-Base interactions energy: -91.195
where: short stacking energy: -29.923
Base-Backbone interact. energy: 0.430
local terms energy: -55.147322
where:
bonds (distance) C4'-P energy: -11.895
bonds (distance) P-C4' energy: -12.770
flat angles C4'-P-C4' energy: -12.516
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -6.439
Dist. restrs. and SS energy: 9.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -95.667239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.667239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.213297 (E_RNA)
where:
Base-Base interactions energy: -70.204
where: short stacking energy: -28.901
Base-Backbone interact. energy: -0.536
local terms energy: -35.473796
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -12.254
flat angles C4'-P-C4' energy: -5.486
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: 1.161
Dist. restrs. and SS energy: 10.546 (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: 5
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -264.065785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.123293 (E_RNA)
where:
Base-Base interactions energy: -175.196
where: short stacking energy: -80.702
Base-Backbone interact. energy: -0.001
local terms energy: -89.214201
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -12.350
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -27.408
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -215.678841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.678841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.743350 (E_RNA)
where:
Base-Base interactions energy: -145.036
where: short stacking energy: -60.581
Base-Backbone interact. energy: -0.064
local terms energy: -71.589998
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -16.996
flat angles C4'-P-C4' energy: -10.194
flat angles P-C4'-P energy: -5.461
tors. eta vs tors. theta energy: -21.759
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -204.160952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.851770 (E_RNA)
where:
Base-Base interactions energy: -136.060
where: short stacking energy: -53.663
Base-Backbone interact. energy: -0.599
local terms energy: -68.867912
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -9.575
tors. eta vs tors. theta energy: -13.133
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -207.933887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.933887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.075236 (E_RNA)
where:
Base-Base interactions energy: -137.209
where: short stacking energy: -54.308
Base-Backbone interact. energy: -0.191
local terms energy: -71.042554
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -13.147
flat angles C4'-P-C4' energy: -14.529
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -13.403
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -186.485475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.485475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.858582 (E_RNA)
where:
Base-Base interactions energy: -119.229
where: short stacking energy: -50.137
Base-Backbone interact. energy: -1.206
local terms energy: -67.424348
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -8.242
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 1.373 (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: 4
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -185.650234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.650234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.009208 (E_RNA)
where:
Base-Base interactions energy: -122.712
where: short stacking energy: -43.454
Base-Backbone interact. energy: -0.765
local terms energy: -62.532723
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -13.895
flat angles P-C4'-P energy: -2.900
tors. eta vs tors. theta energy: -10.024
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: 7, replica: 1
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -140.024763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.024763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.754691 (E_RNA)
where:
Base-Base interactions energy: -91.038
where: short stacking energy: -31.091
Base-Backbone interact. energy: -0.421
local terms energy: -56.315496
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -8.435
tors. eta vs tors. theta energy: -3.213
Dist. restrs. and SS energy: 7.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -71.955786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.955786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.341506 (E_RNA)
where:
Base-Base interactions energy: -44.652
where: short stacking energy: -17.484
Base-Backbone interact. energy: -0.354
local terms energy: -40.335453
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -12.531
flat angles C4'-P-C4' energy: -11.024
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: -1.339
Dist. restrs. and SS energy: 13.386 (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: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -270.098815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.098815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.321475 (E_RNA)
where:
Base-Base interactions energy: -176.095
where: short stacking energy: -85.144
Base-Backbone interact. energy: -0.000
local terms energy: -94.226616
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -14.276
tors. eta vs tors. theta energy: -26.321
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -227.633502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.880199 (E_RNA)
where:
Base-Base interactions energy: -143.518
where: short stacking energy: -60.672
Base-Backbone interact. energy: -0.019
local terms energy: -84.343509
where:
bonds (distance) C4'-P energy: -15.787
bonds (distance) P-C4' energy: -22.022
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -18.330
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -203.193050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.193050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.458465 (E_RNA)
where:
Base-Base interactions energy: -133.283
where: short stacking energy: -50.124
Base-Backbone interact. energy: -0.138
local terms energy: -70.109630
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -13.395
flat angles C4'-P-C4' energy: -16.302
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -12.872
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -207.351323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.351323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.577631 (E_RNA)
where:
Base-Base interactions energy: -128.737
where: short stacking energy: -48.541
Base-Backbone interact. energy: -0.674
local terms energy: -78.679377
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -16.167
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -14.379
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -177.159634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.489819 (E_RNA)
where:
Base-Base interactions energy: -116.014
where: short stacking energy: -46.979
Base-Backbone interact. energy: 1.990
local terms energy: -64.498156
where:
bonds (distance) C4'-P energy: -10.367
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -14.010
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -10.173
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -173.646321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.646321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.336907 (E_RNA)
where:
Base-Base interactions energy: -122.539
where: short stacking energy: -38.030
Base-Backbone interact. energy: -1.647
local terms energy: -52.366534
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -12.747
flat angles C4'-P-C4' energy: -8.210
flat angles P-C4'-P energy: -8.587
tors. eta vs tors. theta energy: -9.623
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -122.718616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.718616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.648670 (E_RNA)
where:
Base-Base interactions energy: -64.763
where: short stacking energy: -20.068
Base-Backbone interact. energy: -0.397
local terms energy: -61.488036
where:
bonds (distance) C4'-P energy: -13.247
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -20.194
flat angles P-C4'-P energy: -7.297
tors. eta vs tors. theta energy: -3.399
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -80.898418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.898418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.671637 (E_RNA)
where:
Base-Base interactions energy: -48.735
where: short stacking energy: -25.854
Base-Backbone interact. energy: 0.656
local terms energy: -48.592552
where:
bonds (distance) C4'-P energy: -9.570
bonds (distance) P-C4' energy: -13.928
flat angles C4'-P-C4' energy: -13.784
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -1.624
Dist. restrs. and SS energy: 15.773 (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: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -268.869026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.869026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.981482 (E_RNA)
where:
Base-Base interactions energy: -181.535
where: short stacking energy: -88.400
Base-Backbone interact. energy: -0.001
local terms energy: -87.673071
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -8.263
tors. eta vs tors. theta energy: -27.032
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -221.245717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.245717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.848451 (E_RNA)
where:
Base-Base interactions energy: -155.091
where: short stacking energy: -67.541
Base-Backbone interact. energy: -0.350
local terms energy: -66.722036
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -12.134
flat angles P-C4'-P energy: -5.107
tors. eta vs tors. theta energy: -17.400
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -214.047999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.047999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.515002 (E_RNA)
where:
Base-Base interactions energy: -135.302
where: short stacking energy: -52.037
Base-Backbone interact. energy: -0.339
local terms energy: -79.491044
where:
bonds (distance) C4'-P energy: -15.093
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -17.884
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -201.459499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.940942 (E_RNA)
where:
Base-Base interactions energy: -139.120
where: short stacking energy: -57.270
Base-Backbone interact. energy: -0.573
local terms energy: -62.247917
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -10.447
flat angles C4'-P-C4' energy: -11.579
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -16.180
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -195.532946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.905562 (E_RNA)
where:
Base-Base interactions energy: -125.443
where: short stacking energy: -46.066
Base-Backbone interact. energy: -0.619
local terms energy: -70.273852
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -12.911
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -10.462
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -188.317516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.317516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.783175 (E_RNA)
where:
Base-Base interactions energy: -135.105
where: short stacking energy: -55.972
Base-Backbone interact. energy: -0.802
local terms energy: -54.493531
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -11.856
flat angles C4'-P-C4' energy: -6.892
flat angles P-C4'-P energy: -11.142
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -121.101031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.101031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.765382 (E_RNA)
where:
Base-Base interactions energy: -81.839
where: short stacking energy: -24.018
Base-Backbone interact. energy: -0.476
local terms energy: -43.449814
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -11.003
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -1.609
tors. eta vs tors. theta energy: -5.681
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -76.932268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.987309 (E_RNA)
where:
Base-Base interactions energy: -49.149
where: short stacking energy: -20.667
Base-Backbone interact. energy: -0.889
local terms energy: -35.949698
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -4.322
flat angles P-C4'-P energy: -3.689
tors. eta vs tors. theta energy: 0.545
Dist. restrs. and SS energy: 9.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -279.215190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.542972 (E_RNA)
where:
Base-Base interactions energy: -182.538
where: short stacking energy: -88.306
Base-Backbone interact. energy: -0.001
local terms energy: -97.621893
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -20.105
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -28.283
Dist. restrs. and SS energy: 0.328 (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: 6
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -221.800655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.800655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.954248 (E_RNA)
where:
Base-Base interactions energy: -141.864
where: short stacking energy: -61.192
Base-Backbone interact. energy: -0.171
local terms energy: -80.280576
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -20.750
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -199.497913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.497913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.633300 (E_RNA)
where:
Base-Base interactions energy: -132.636
where: short stacking energy: -45.052
Base-Backbone interact. energy: 0.431
local terms energy: -67.428669
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -19.245
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -9.612
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -194.812472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.812472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.912277 (E_RNA)
where:
Base-Base interactions energy: -132.728
where: short stacking energy: -55.487
Base-Backbone interact. energy: 0.553
local terms energy: -62.738068
where:
bonds (distance) C4'-P energy: -2.897
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -17.541
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -15.436
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -201.682206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.682206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.798083 (E_RNA)
where:
Base-Base interactions energy: -131.560
where: short stacking energy: -50.510
Base-Backbone interact. energy: -0.889
local terms energy: -69.349573
where:
bonds (distance) C4'-P energy: -10.610
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -13.299
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -186.624393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.624393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.122299 (E_RNA)
where:
Base-Base interactions energy: -123.296
where: short stacking energy: -46.736
Base-Backbone interact. energy: 1.318
local terms energy: -69.223087
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -12.305
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -10.095
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -127.834297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.834297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.029777 (E_RNA)
where:
Base-Base interactions energy: -85.525
where: short stacking energy: -26.226
Base-Backbone interact. energy: 0.709
local terms energy: -45.213605
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -10.975
flat angles P-C4'-P energy: 1.834
tors. eta vs tors. theta energy: -3.766
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: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -82.897220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.897220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.779808 (E_RNA)
where:
Base-Base interactions energy: -47.009
where: short stacking energy: -17.395
Base-Backbone interact. energy: -1.021
local terms energy: -47.750018
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -12.741
flat angles P-C4'-P energy: -2.327
tors. eta vs tors. theta energy: 2.799
Dist. restrs. and SS energy: 12.883 (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: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -262.865390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.270778 (E_RNA)
where:
Base-Base interactions energy: -179.400
where: short stacking energy: -84.613
Base-Backbone interact. energy: -0.000
local terms energy: -83.870601
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -16.611
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -26.165
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: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -204.828573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.828573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.980036 (E_RNA)
where:
Base-Base interactions energy: -129.200
where: short stacking energy: -48.011
Base-Backbone interact. energy: -0.468
local terms energy: -75.311268
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -9.987
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -199.069148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.069148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.374368 (E_RNA)
where:
Base-Base interactions energy: -122.701
where: short stacking energy: -47.480
Base-Backbone interact. energy: -0.303
local terms energy: -79.310198
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -18.298
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -16.481
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -220.471658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.560114 (E_RNA)
where:
Base-Base interactions energy: -143.642
where: short stacking energy: -64.654
Base-Backbone interact. energy: -0.940
local terms energy: -75.978195
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -13.754
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -184.614439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.614439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.633909 (E_RNA)
where:
Base-Base interactions energy: -126.385
where: short stacking energy: -52.397
Base-Backbone interact. energy: -0.212
local terms energy: -61.544553
where:
bonds (distance) C4'-P energy: -13.272
bonds (distance) P-C4' energy: -15.008
flat angles C4'-P-C4' energy: -8.731
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -14.151
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -184.658761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.512430 (E_RNA)
where:
Base-Base interactions energy: -133.350
where: short stacking energy: -52.775
Base-Backbone interact. energy: -0.052
local terms energy: -55.353895
where:
bonds (distance) C4'-P energy: -7.157
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -12.596
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -9.997
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -132.984967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.984967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.906759 (E_RNA)
where:
Base-Base interactions energy: -81.880
where: short stacking energy: -25.565
Base-Backbone interact. energy: -0.288
local terms energy: -56.056934
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -12.447
flat angles C4'-P-C4' energy: -10.930
flat angles P-C4'-P energy: -10.187
tors. eta vs tors. theta energy: -6.035
Dist. restrs. and SS energy: 4.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -106.945554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.945554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.248857 (E_RNA)
where:
Base-Base interactions energy: -73.135
where: short stacking energy: -27.744
Base-Backbone interact. energy: -1.597
local terms energy: -46.236689
where:
bonds (distance) C4'-P energy: -10.692
bonds (distance) P-C4' energy: -15.001
flat angles C4'-P-C4' energy: -12.895
flat angles P-C4'-P energy: -7.386
tors. eta vs tors. theta energy: -0.264
Dist. restrs. and SS energy: 10.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -256.684071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.684071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.766927 (E_RNA)
where:
Base-Base interactions energy: -169.840
where: short stacking energy: -82.161
Base-Backbone interact. energy: -0.001
local terms energy: -86.925901
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -27.396
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -216.978488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.978488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.383200 (E_RNA)
where:
Base-Base interactions energy: -142.153
where: short stacking energy: -58.108
Base-Backbone interact. energy: -0.905
local terms energy: -74.928262
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -8.823
tors. eta vs tors. theta energy: -15.696
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -216.859673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.130724 (E_RNA)
where:
Base-Base interactions energy: -138.181
where: short stacking energy: -54.257
Base-Backbone interact. energy: 0.148
local terms energy: -80.196809
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -211.813436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.813436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.461368 (E_RNA)
where:
Base-Base interactions energy: -137.844
where: short stacking energy: -52.774
Base-Backbone interact. energy: -0.113
local terms energy: -75.395224
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -14.406
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -14.423
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -184.384946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.384946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.494161 (E_RNA)
where:
Base-Base interactions energy: -125.197
where: short stacking energy: -43.140
Base-Backbone interact. energy: -0.862
local terms energy: -60.412063
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -12.669
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -9.560
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -181.839421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.839421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.002879 (E_RNA)
where:
Base-Base interactions energy: -125.336
where: short stacking energy: -48.100
Base-Backbone interact. energy: -0.235
local terms energy: -58.905567
where:
bonds (distance) C4'-P energy: -10.561
bonds (distance) P-C4' energy: -13.570
flat angles C4'-P-C4' energy: -13.473
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -10.880
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -145.444984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.887498 (E_RNA)
where:
Base-Base interactions energy: -96.937
where: short stacking energy: -32.232
Base-Backbone interact. energy: -0.345
local terms energy: -49.604833
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -12.990
flat angles C4'-P-C4' energy: -14.219
flat angles P-C4'-P energy: -8.356
tors. eta vs tors. theta energy: -6.229
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -93.326822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.326822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.308182 (E_RNA)
where:
Base-Base interactions energy: -55.204
where: short stacking energy: -17.149
Base-Backbone interact. energy: -0.513
local terms energy: -44.634696
where:
bonds (distance) C4'-P energy: -12.280
bonds (distance) P-C4' energy: -10.775
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: 1.995
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -264.403024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.717012 (E_RNA)
where:
Base-Base interactions energy: -173.997
where: short stacking energy: -86.350
Base-Backbone interact. energy: -0.014
local terms energy: -90.705713
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -215.478403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.478403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.517323 (E_RNA)
where:
Base-Base interactions energy: -138.972
where: short stacking energy: -49.839
Base-Backbone interact. energy: -0.495
local terms energy: -76.143697
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -15.455
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -211.327620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.736238 (E_RNA)
where:
Base-Base interactions energy: -138.713
where: short stacking energy: -54.513
Base-Backbone interact. energy: -0.947
local terms energy: -72.075814
where:
bonds (distance) C4'-P energy: -11.638
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -16.033
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -12.751
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: 4, replica: 6
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -206.007950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.007950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.171941 (E_RNA)
where:
Base-Base interactions energy: -128.930
where: short stacking energy: -48.547
Base-Backbone interact. energy: -1.161
local terms energy: -76.861664
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -13.742
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -180.154200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.663474 (E_RNA)
where:
Base-Base interactions energy: -127.371
where: short stacking energy: -47.537
Base-Backbone interact. energy: -0.864
local terms energy: -58.918840
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -18.768
flat angles C4'-P-C4' energy: -13.878
flat angles P-C4'-P energy: -6.301
tors. eta vs tors. theta energy: -5.177
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.491 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -191.794197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.794197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.813376 (E_RNA)
where:
Base-Base interactions energy: -134.076
where: short stacking energy: -54.140
Base-Backbone interact. energy: -0.388
local terms energy: -62.124393
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -11.258
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -8.497
tors. eta vs tors. theta energy: -11.517
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -160.905273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.905273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.088747 (E_RNA)
where:
Base-Base interactions energy: -110.697
where: short stacking energy: -41.946
Base-Backbone interact. energy: 1.897
local terms energy: -57.606339
where:
bonds (distance) C4'-P energy: -10.319
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -9.950
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -12.526
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -115.271005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.518908 (E_RNA)
where:
Base-Base interactions energy: -80.362
where: short stacking energy: -28.289
Base-Backbone interact. energy: -0.476
local terms energy: -42.435342
where:
bonds (distance) C4'-P energy: -10.437
bonds (distance) P-C4' energy: -13.922
flat angles C4'-P-C4' energy: -11.839
flat angles P-C4'-P energy: -1.278
tors. eta vs tors. theta energy: -4.959
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -263.622117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.622117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.907073 (E_RNA)
where:
Base-Base interactions energy: -179.972
where: short stacking energy: -87.353
Base-Backbone interact. energy: -0.001
local terms energy: -83.963351
where:
bonds (distance) C4'-P energy: -6.760
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -18.423
flat angles P-C4'-P energy: -12.862
tors. eta vs tors. theta energy: -26.127
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -224.998577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.998577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.143000 (E_RNA)
where:
Base-Base interactions energy: -150.357
where: short stacking energy: -60.367
Base-Backbone interact. energy: -0.764
local terms energy: -74.949328
where:
bonds (distance) C4'-P energy: -16.352
bonds (distance) P-C4' energy: -19.049
flat angles C4'-P-C4' energy: -15.188
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -14.324
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -199.185585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.185585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.376544 (E_RNA)
where:
Base-Base interactions energy: -130.054
where: short stacking energy: -52.084
Base-Backbone interact. energy: -0.089
local terms energy: -69.252200
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -7.486
tors. eta vs tors. theta energy: -14.472
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -210.483245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.856501 (E_RNA)
where:
Base-Base interactions energy: -134.486
where: short stacking energy: -62.142
Base-Backbone interact. energy: -0.456
local terms energy: -75.914015
where:
bonds (distance) C4'-P energy: -13.305
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -16.609
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -15.389
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -197.754584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.754584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.980163 (E_RNA)
where:
Base-Base interactions energy: -131.952
where: short stacking energy: -53.966
Base-Backbone interact. energy: -0.240
local terms energy: -65.874193
where:
bonds (distance) C4'-P energy: -9.175
bonds (distance) P-C4' energy: -17.673
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -5.782
tors. eta vs tors. theta energy: -17.225
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -180.558941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.558941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.263605 (E_RNA)
where:
Base-Base interactions energy: -135.846
where: short stacking energy: -48.586
Base-Backbone interact. energy: 2.113
local terms energy: -50.510380
where:
bonds (distance) C4'-P energy: -13.603
bonds (distance) P-C4' energy: -12.377
flat angles C4'-P-C4' energy: -14.452
flat angles P-C4'-P energy: -2.858
tors. eta vs tors. theta energy: -7.220
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -165.801142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.801142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.569661 (E_RNA)
where:
Base-Base interactions energy: -108.023
where: short stacking energy: -44.079
Base-Backbone interact. energy: 0.354
local terms energy: -62.224901
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -13.781
flat angles P-C4'-P energy: -9.944
tors. eta vs tors. theta energy: -8.682
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -110.158561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.983022 (E_RNA)
where:
Base-Base interactions energy: -74.869
where: short stacking energy: -29.660
Base-Backbone interact. energy: -0.437
local terms energy: -43.973232
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -11.812
flat angles C4'-P-C4' energy: -9.879
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -1.439
Dist. restrs. and SS energy: 7.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -256.253241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.253241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.733259 (E_RNA)
where:
Base-Base interactions energy: -177.739
where: short stacking energy: -85.325
Base-Backbone interact. energy: -0.002
local terms energy: -78.992508
where:
bonds (distance) C4'-P energy: -12.804
bonds (distance) P-C4' energy: -14.946
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -25.274
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -213.864314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.864314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.068062 (E_RNA)
where:
Base-Base interactions energy: -140.703
where: short stacking energy: -57.370
Base-Backbone interact. energy: -0.042
local terms energy: -73.323153
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -12.993
flat angles C4'-P-C4' energy: -19.038
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: -16.910
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -219.625122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.625122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.862826 (E_RNA)
where:
Base-Base interactions energy: -143.894
where: short stacking energy: -59.645
Base-Backbone interact. energy: -0.211
local terms energy: -76.435175
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -8.904
tors. eta vs tors. theta energy: -15.770
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -208.675926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.675926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.063658 (E_RNA)
where:
Base-Base interactions energy: -135.926
where: short stacking energy: -59.684
Base-Backbone interact. energy: -0.557
local terms energy: -72.580246
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -13.882
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -184.347987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.347987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.301262 (E_RNA)
where:
Base-Base interactions energy: -122.380
where: short stacking energy: -46.339
Base-Backbone interact. energy: -0.258
local terms energy: -62.662933
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -10.849
flat angles P-C4'-P energy: -7.738
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -184.349843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.349843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.990953 (E_RNA)
where:
Base-Base interactions energy: -117.007
where: short stacking energy: -45.666
Base-Backbone interact. energy: -0.469
local terms energy: -68.160081
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -15.366
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -12.468
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -148.539806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.539806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.914238 (E_RNA)
where:
Base-Base interactions energy: -94.652
where: short stacking energy: -35.447
Base-Backbone interact. energy: -0.745
local terms energy: -58.516633
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -10.063
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -10.626
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -93.274247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.274247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.370603 (E_RNA)
where:
Base-Base interactions energy: -59.600
where: short stacking energy: -22.138
Base-Backbone interact. energy: -1.326
local terms energy: -39.444643
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -13.127
flat angles C4'-P-C4' energy: -10.093
flat angles P-C4'-P energy: -2.693
tors. eta vs tors. theta energy: 1.356
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -254.034602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.034602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.150038 (E_RNA)
where:
Base-Base interactions energy: -173.391
where: short stacking energy: -76.409
Base-Backbone interact. energy: -0.001
local terms energy: -81.363593
where:
bonds (distance) C4'-P energy: -10.356
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -27.479
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -217.721120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.345899 (E_RNA)
where:
Base-Base interactions energy: -146.661
where: short stacking energy: -68.206
Base-Backbone interact. energy: -0.328
local terms energy: -73.356582
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -11.052
tors. eta vs tors. theta energy: -16.040
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: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -222.140152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.140152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.492107 (E_RNA)
where:
Base-Base interactions energy: -144.187
where: short stacking energy: -60.129
Base-Backbone interact. energy: -1.005
local terms energy: -77.300288
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -10.971
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -16.742
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -200.465252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.465252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.209838 (E_RNA)
where:
Base-Base interactions energy: -130.792
where: short stacking energy: -49.676
Base-Backbone interact. energy: -0.429
local terms energy: -69.988985
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -12.367
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -9.625
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -197.722642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.722642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.127100 (E_RNA)
where:
Base-Base interactions energy: -137.315
where: short stacking energy: -55.420
Base-Backbone interact. energy: 0.792
local terms energy: -61.603702
where:
bonds (distance) C4'-P energy: -8.699
bonds (distance) P-C4' energy: -14.111
flat angles C4'-P-C4' energy: -11.954
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -16.315
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -169.919060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.919060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.615153 (E_RNA)
where:
Base-Base interactions energy: -119.715
where: short stacking energy: -37.815
Base-Backbone interact. energy: -0.261
local terms energy: -52.891603
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -11.459
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -7.019
tors. eta vs tors. theta energy: -4.709
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -97.505421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.505421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.465519 (E_RNA)
where:
Base-Base interactions energy: -54.784
where: short stacking energy: -29.365
Base-Backbone interact. energy: -1.004
local terms energy: -53.677591
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -15.801
flat angles C4'-P-C4' energy: -11.840
flat angles P-C4'-P energy: -1.237
tors. eta vs tors. theta energy: -8.413
Dist. restrs. and SS energy: 11.960 (S_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: 406
Temperature: 1.350000
Total energy: -134.150524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.200460 (E_RNA)
where:
Base-Base interactions energy: -92.702
where: short stacking energy: -36.294
Base-Backbone interact. energy: -0.711
local terms energy: -46.787150
where:
bonds (distance) C4'-P energy: -7.177
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -9.524
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -5.464
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -254.186190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.186190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.798062 (E_RNA)
where:
Base-Base interactions energy: -165.153
where: short stacking energy: -78.381
Base-Backbone interact. energy: -0.049
local terms energy: -89.596512
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -27.200
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: 2, replica: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -215.404959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.404959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.468200 (E_RNA)
where:
Base-Base interactions energy: -136.981
where: short stacking energy: -51.662
Base-Backbone interact. energy: -0.973
local terms energy: -77.719920
where:
bonds (distance) C4'-P energy: -13.599
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -16.360
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -13.799
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -222.131517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.954912 (E_RNA)
where:
Base-Base interactions energy: -147.797
where: short stacking energy: -67.558
Base-Backbone interact. energy: -0.317
local terms energy: -75.270762
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -15.709
flat angles P-C4'-P energy: -11.784
tors. eta vs tors. theta energy: -16.392
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -208.152125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.152125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.320396 (E_RNA)
where:
Base-Base interactions energy: -147.710
where: short stacking energy: -60.202
Base-Backbone interact. energy: 0.014
local terms energy: -60.624251
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -13.461
flat angles C4'-P-C4' energy: -12.681
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -10.843
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -199.105622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.105622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.430297 (E_RNA)
where:
Base-Base interactions energy: -131.260
where: short stacking energy: -52.778
Base-Backbone interact. energy: -0.460
local terms energy: -68.219586
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -15.366
flat angles P-C4'-P energy: -7.862
tors. eta vs tors. theta energy: -12.209
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -171.268315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.268315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.056821 (E_RNA)
where:
Base-Base interactions energy: -119.785
where: short stacking energy: -42.173
Base-Backbone interact. energy: -0.664
local terms energy: -53.363660
where:
bonds (distance) C4'-P energy: -8.629
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -11.152
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -4.496
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -118.034480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.034480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.335895 (E_RNA)
where:
Base-Base interactions energy: -73.430
where: short stacking energy: -27.912
Base-Backbone interact. energy: 0.012
local terms energy: -57.937515
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -7.530
tors. eta vs tors. theta energy: -7.633
Dist. restrs. and SS energy: 13.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -125.069744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.314489 (E_RNA)
where:
Base-Base interactions energy: -84.569
where: short stacking energy: -15.163
Base-Backbone interact. energy: -0.381
local terms energy: -45.396176
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -11.260
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -1.890
Dist. restrs. and SS energy: 5.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -252.855549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.875072 (E_RNA)
where:
Base-Base interactions energy: -176.886
where: short stacking energy: -79.577
Base-Backbone interact. energy: -0.004
local terms energy: -75.984701
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -10.622
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -24.681
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: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -219.437019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.437019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.519162 (E_RNA)
where:
Base-Base interactions energy: -142.958
where: short stacking energy: -60.625
Base-Backbone interact. energy: 0.237
local terms energy: -76.797591
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -16.389
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -200.931901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.931901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.837053 (E_RNA)
where:
Base-Base interactions energy: -134.332
where: short stacking energy: -51.027
Base-Backbone interact. energy: -0.205
local terms energy: -67.300336
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -8.677
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: 4, replica: 6
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -197.967018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.967018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.922653 (E_RNA)
where:
Base-Base interactions energy: -129.741
where: short stacking energy: -56.389
Base-Backbone interact. energy: 0.672
local terms energy: -69.853665
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -12.165
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -190.696000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.696000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.556272 (E_RNA)
where:
Base-Base interactions energy: -120.809
where: short stacking energy: -49.890
Base-Backbone interact. energy: -0.935
local terms energy: -72.214479
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -15.961
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -15.292
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -196.183739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.696074 (E_RNA)
where:
Base-Base interactions energy: -133.413
where: short stacking energy: -43.879
Base-Backbone interact. energy: -0.661
local terms energy: -64.903945
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -11.717
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -145.475096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.935368 (E_RNA)
where:
Base-Base interactions energy: -94.572
where: short stacking energy: -24.630
Base-Backbone interact. energy: 1.620
local terms energy: -54.058435
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -12.766
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -3.332
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -143.345242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.345242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.690807 (E_RNA)
where:
Base-Base interactions energy: -102.393
where: short stacking energy: -42.840
Base-Backbone interact. energy: 0.493
local terms energy: -47.819332
where:
bonds (distance) C4'-P energy: -4.237
bonds (distance) P-C4' energy: -13.495
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -6.362
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -252.175099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.175099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.291644 (E_RNA)
where:
Base-Base interactions energy: -167.526
where: short stacking energy: -74.798
Base-Backbone interact. energy: -0.006
local terms energy: -84.775931
where:
bonds (distance) C4'-P energy: -13.733
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -24.702
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -202.476252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.642633 (E_RNA)
where:
Base-Base interactions energy: -140.989
where: short stacking energy: -55.814
Base-Backbone interact. energy: 1.347
local terms energy: -63.646515
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -7.854
flat angles P-C4'-P energy: -5.154
tors. eta vs tors. theta energy: -13.665
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -216.991111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.991111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.570121 (E_RNA)
where:
Base-Base interactions energy: -142.400
where: short stacking energy: -62.264
Base-Backbone interact. energy: -0.912
local terms energy: -74.963087
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -16.424
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -16.692
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -201.583945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.066793 (E_RNA)
where:
Base-Base interactions energy: -135.387
where: short stacking energy: -55.238
Base-Backbone interact. energy: -1.026
local terms energy: -65.653308
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -16.650
flat angles C4'-P-C4' energy: -12.983
flat angles P-C4'-P energy: -8.960
tors. eta vs tors. theta energy: -11.893
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -183.654445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.654445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.483308 (E_RNA)
where:
Base-Base interactions energy: -120.001
where: short stacking energy: -49.739
Base-Backbone interact. energy: -0.003
local terms energy: -64.479437
where:
bonds (distance) C4'-P energy: -11.834
bonds (distance) P-C4' energy: -15.079
flat angles C4'-P-C4' energy: -11.282
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -16.512
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: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -179.373421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.373421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.760099 (E_RNA)
where:
Base-Base interactions energy: -114.352
where: short stacking energy: -46.168
Base-Backbone interact. energy: -0.993
local terms energy: -65.842500
where:
bonds (distance) C4'-P energy: -15.107
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -10.664
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -11.150
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -148.551754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.717349 (E_RNA)
where:
Base-Base interactions energy: -94.220
where: short stacking energy: -28.295
Base-Backbone interact. energy: -0.292
local terms energy: -57.205037
where:
bonds (distance) C4'-P energy: -10.009
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -9.729
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -10.163
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: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -137.761643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.761643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.991770 (E_RNA)
where:
Base-Base interactions energy: -92.151
where: short stacking energy: -33.964
Base-Backbone interact. energy: -0.138
local terms energy: -51.703152
where:
bonds (distance) C4'-P energy: -11.122
bonds (distance) P-C4' energy: -13.413
flat angles C4'-P-C4' energy: -9.156
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -8.797
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: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -258.029623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.029623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.474449 (E_RNA)
where:
Base-Base interactions energy: -170.966
where: short stacking energy: -81.797
Base-Backbone interact. energy: -0.000
local terms energy: -87.721318
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -23.485
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -223.868567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.868567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.889968 (E_RNA)
where:
Base-Base interactions energy: -144.502
where: short stacking energy: -61.071
Base-Backbone interact. energy: -0.237
local terms energy: -79.966840
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -16.437
flat angles C4'-P-C4' energy: -15.358
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -18.881
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -205.258540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.240680 (E_RNA)
where:
Base-Base interactions energy: -134.407
where: short stacking energy: -58.015
Base-Backbone interact. energy: -1.105
local terms energy: -70.729248
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -11.581
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -13.556
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: 410
Temperature: 1.092857
Total energy: -198.682238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.682238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.721685 (E_RNA)
where:
Base-Base interactions energy: -134.919
where: short stacking energy: -54.369
Base-Backbone interact. energy: -0.809
local terms energy: -63.498133
where:
bonds (distance) C4'-P energy: -13.031
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -9.655
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -198.099069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.099069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.411035 (E_RNA)
where:
Base-Base interactions energy: -132.700
where: short stacking energy: -59.649
Base-Backbone interact. energy: -0.067
local terms energy: -67.950963
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -13.811
flat angles P-C4'-P energy: -6.014
tors. eta vs tors. theta energy: -15.910
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -181.508847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.888451 (E_RNA)
where:
Base-Base interactions energy: -119.812
where: short stacking energy: -39.862
Base-Backbone interact. energy: -0.349
local terms energy: -62.895604
where:
bonds (distance) C4'-P energy: -13.639
bonds (distance) P-C4' energy: -11.012
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -126.318041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.318041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.126699 (E_RNA)
where:
Base-Base interactions energy: -90.081
where: short stacking energy: -32.613
Base-Backbone interact. energy: -0.642
local terms energy: -42.403965
where:
bonds (distance) C4'-P energy: -9.865
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -14.553
flat angles P-C4'-P energy: 0.597
tors. eta vs tors. theta energy: -3.653
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -149.935810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.935810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.972653 (E_RNA)
where:
Base-Base interactions energy: -93.570
where: short stacking energy: -31.707
Base-Backbone interact. energy: -0.170
local terms energy: -61.232801
where:
bonds (distance) C4'-P energy: -13.756
bonds (distance) P-C4' energy: -15.174
flat angles C4'-P-C4' energy: -11.505
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -8.706
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -246.990670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.990670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.089561 (E_RNA)
where:
Base-Base interactions energy: -164.768
where: short stacking energy: -72.221
Base-Backbone interact. energy: -0.005
local terms energy: -82.711266
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -20.701
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -213.172748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.172748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.512008 (E_RNA)
where:
Base-Base interactions energy: -138.515
where: short stacking energy: -52.628
Base-Backbone interact. energy: -0.194
local terms energy: -75.202095
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -14.101
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -14.897
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -198.167593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.167593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.346448 (E_RNA)
where:
Base-Base interactions energy: -133.605
where: short stacking energy: -55.721
Base-Backbone interact. energy: -0.827
local terms energy: -63.913908
where:
bonds (distance) C4'-P energy: -10.232
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -10.648
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -15.295
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -180.721602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.721602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.333552 (E_RNA)
where:
Base-Base interactions energy: -117.707
where: short stacking energy: -51.481
Base-Backbone interact. energy: -0.003
local terms energy: -69.471452
where:
bonds (distance) C4'-P energy: -9.789
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -15.103
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -202.833187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.833187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.394272 (E_RNA)
where:
Base-Base interactions energy: -137.954
where: short stacking energy: -55.060
Base-Backbone interact. energy: -0.373
local terms energy: -65.372828
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -3.315
tors. eta vs tors. theta energy: -12.097
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -190.288371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.541451 (E_RNA)
where:
Base-Base interactions energy: -123.553
where: short stacking energy: -47.143
Base-Backbone interact. energy: -0.886
local terms energy: -67.885692
where:
bonds (distance) C4'-P energy: -12.866
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -7.987
tors. eta vs tors. theta energy: -11.598
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -140.316941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.316941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.401411 (E_RNA)
where:
Base-Base interactions energy: -91.361
where: short stacking energy: -38.398
Base-Backbone interact. energy: -0.412
local terms energy: -53.411720
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -3.036
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -5.610
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -117.457805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.454594 (E_RNA)
where:
Base-Base interactions energy: -76.549
where: short stacking energy: -28.042
Base-Backbone interact. energy: -0.203
local terms energy: -46.822838
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -11.550
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -5.853
Dist. restrs. and SS energy: 5.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -218.248867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.672782 (E_RNA)
where:
Base-Base interactions energy: -144.429
where: short stacking energy: -57.096
Base-Backbone interact. energy: -0.143
local terms energy: -74.100536
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -14.663
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -232.541199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.541199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.568405 (E_RNA)
where:
Base-Base interactions energy: -151.381
where: short stacking energy: -63.478
Base-Backbone interact. energy: -0.006
local terms energy: -83.683316
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -14.887
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -18.342
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -200.679523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.679523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.823173 (E_RNA)
where:
Base-Base interactions energy: -138.987
where: short stacking energy: -55.205
Base-Backbone interact. energy: -0.996
local terms energy: -60.839704
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -11.140
flat angles P-C4'-P energy: -8.277
tors. eta vs tors. theta energy: -11.428
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -197.429298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.429298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.277095 (E_RNA)
where:
Base-Base interactions energy: -122.386
where: short stacking energy: -51.687
Base-Backbone interact. energy: -0.278
local terms energy: -79.375176
where:
bonds (distance) C4'-P energy: -15.168
bonds (distance) P-C4' energy: -13.834
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -20.792
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -188.054000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.054000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.463363 (E_RNA)
where:
Base-Base interactions energy: -123.570
where: short stacking energy: -45.426
Base-Backbone interact. energy: -0.627
local terms energy: -69.558444
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -11.708
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -16.488
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.291 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -176.573092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.771351 (E_RNA)
where:
Base-Base interactions energy: -127.594
where: short stacking energy: -42.592
Base-Backbone interact. energy: 0.302
local terms energy: -50.583106
where:
bonds (distance) C4'-P energy: -10.225
bonds (distance) P-C4' energy: -11.452
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -10.364
Dist. restrs. and SS energy: 0.198 (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: 1
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -128.785244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.982219 (E_RNA)
where:
Base-Base interactions energy: -91.052
where: short stacking energy: -32.289
Base-Backbone interact. energy: -0.374
local terms energy: -41.556924
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -7.184
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -5.000
tors. eta vs tors. theta energy: -4.482
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -117.686063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.686063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.953847 (E_RNA)
where:
Base-Base interactions energy: -68.389
where: short stacking energy: -24.522
Base-Backbone interact. energy: -0.362
local terms energy: -54.382758
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -9.659
flat angles P-C4'-P energy: -7.845
tors. eta vs tors. theta energy: -7.744
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -227.470047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.470047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.003820 (E_RNA)
where:
Base-Base interactions energy: -147.421
where: short stacking energy: -68.659
Base-Backbone interact. energy: -0.273
local terms energy: -80.310449
where:
bonds (distance) C4'-P energy: -11.331
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -18.250
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -18.976
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -229.709257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.709257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.102271 (E_RNA)
where:
Base-Base interactions energy: -151.537
where: short stacking energy: -67.280
Base-Backbone interact. energy: -0.027
local terms energy: -80.278744
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -12.662
flat angles C4'-P-C4' energy: -19.557
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -17.992
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -202.251369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.251369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.293643 (E_RNA)
where:
Base-Base interactions energy: -130.945
where: short stacking energy: -46.997
Base-Backbone interact. energy: -0.256
local terms energy: -71.432858
where:
bonds (distance) C4'-P energy: -13.913
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -13.889
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -11.896
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -186.044156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.159862 (E_RNA)
where:
Base-Base interactions energy: -118.395
where: short stacking energy: -40.886
Base-Backbone interact. energy: -0.715
local terms energy: -68.180614
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -16.177
flat angles P-C4'-P energy: -8.397
tors. eta vs tors. theta energy: -8.314
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -181.088800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.386334 (E_RNA)
where:
Base-Base interactions energy: -116.725
where: short stacking energy: -46.967
Base-Backbone interact. energy: -0.111
local terms energy: -66.845161
where:
bonds (distance) C4'-P energy: -8.339
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -17.855
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -169.693944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.693944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.544768 (E_RNA)
where:
Base-Base interactions energy: -115.281
where: short stacking energy: -46.221
Base-Backbone interact. energy: -0.775
local terms energy: -61.814085
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -14.185
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -3.245
Dist. restrs. and SS energy: 7.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -146.485843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.439336 (E_RNA)
where:
Base-Base interactions energy: -94.931
where: short stacking energy: -34.506
Base-Backbone interact. energy: -0.564
local terms energy: -58.944246
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -2.227
tors. eta vs tors. theta energy: -4.148
Dist. restrs. and SS energy: 7.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -126.352104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.352104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.493156 (E_RNA)
where:
Base-Base interactions energy: -79.647
where: short stacking energy: -31.564
Base-Backbone interact. energy: -1.456
local terms energy: -49.860401
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -5.542
tors. eta vs tors. theta energy: -4.463
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -231.290327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.462289 (E_RNA)
where:
Base-Base interactions energy: -155.253
where: short stacking energy: -69.879
Base-Backbone interact. energy: -0.001
local terms energy: -77.372029
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -15.504
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -19.015
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -213.129835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.129835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.711599 (E_RNA)
where:
Base-Base interactions energy: -143.844
where: short stacking energy: -62.286
Base-Backbone interact. energy: -0.243
local terms energy: -70.323157
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -15.731
flat angles C4'-P-C4' energy: -13.865
flat angles P-C4'-P energy: -4.724
tors. eta vs tors. theta energy: -17.493
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -195.552455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.552455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.081762 (E_RNA)
where:
Base-Base interactions energy: -129.054
where: short stacking energy: -42.456
Base-Backbone interact. energy: -0.664
local terms energy: -68.124385
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -13.297
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -12.834
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -195.897910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.897910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.537037 (E_RNA)
where:
Base-Base interactions energy: -126.372
where: short stacking energy: -48.405
Base-Backbone interact. energy: -1.004
local terms energy: -69.161332
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -14.914
flat angles C4'-P-C4' energy: -13.493
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -9.885
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: 5, replica: 6
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -191.878326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.878326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.528843 (E_RNA)
where:
Base-Base interactions energy: -117.897
where: short stacking energy: -46.593
Base-Backbone interact. energy: -0.075
local terms energy: -75.573319
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -5.658
tors. eta vs tors. theta energy: -16.765
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -192.625161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.999999 (E_RNA)
where:
Base-Base interactions energy: -125.679
where: short stacking energy: -48.720
Base-Backbone interact. energy: -0.816
local terms energy: -66.798132
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -8.559
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -16.093
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -155.935101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.935101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.717216 (E_RNA)
where:
Base-Base interactions energy: -97.744
where: short stacking energy: -33.556
Base-Backbone interact. energy: -0.375
local terms energy: -60.597827
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -14.688
flat angles C4'-P-C4' energy: -13.901
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -4.430
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -117.846080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.846080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.933072 (E_RNA)
where:
Base-Base interactions energy: -68.568
where: short stacking energy: -23.501
Base-Backbone interact. energy: -0.052
local terms energy: -55.312799
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -13.242
flat angles C4'-P-C4' energy: -9.174
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -11.053
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -240.780433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.797786 (E_RNA)
where:
Base-Base interactions energy: -156.872
where: short stacking energy: -67.617
Base-Backbone interact. energy: -0.099
local terms energy: -83.826733
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -20.428
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -19.323
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -207.463150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.463150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.240660 (E_RNA)
where:
Base-Base interactions energy: -133.421
where: short stacking energy: -54.251
Base-Backbone interact. energy: -0.649
local terms energy: -75.735991
where:
bonds (distance) C4'-P energy: -14.548
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -12.349
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -217.336531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.336531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.459042 (E_RNA)
where:
Base-Base interactions energy: -141.549
where: short stacking energy: -60.325
Base-Backbone interact. energy: 0.016
local terms energy: -76.805600
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -19.807
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -197.328280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.328280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.354595 (E_RNA)
where:
Base-Base interactions energy: -136.788
where: short stacking energy: -58.676
Base-Backbone interact. energy: -0.036
local terms energy: -63.159235
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -10.096
flat angles P-C4'-P energy: -10.243
tors. eta vs tors. theta energy: -12.384
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -188.258222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.258222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.119935 (E_RNA)
where:
Base-Base interactions energy: -127.196
where: short stacking energy: -41.760
Base-Backbone interact. energy: -1.308
local terms energy: -60.615879
where:
bonds (distance) C4'-P energy: -11.185
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -8.305
tors. eta vs tors. theta energy: -11.102
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -192.635990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.807475 (E_RNA)
where:
Base-Base interactions energy: -134.635
where: short stacking energy: -51.563
Base-Backbone interact. energy: -0.380
local terms energy: -62.271070
where:
bonds (distance) C4'-P energy: -12.499
bonds (distance) P-C4' energy: -8.963
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -9.373
tors. eta vs tors. theta energy: -15.042
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -147.650830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.650830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.951689 (E_RNA)
where:
Base-Base interactions energy: -90.098
where: short stacking energy: -26.257
Base-Backbone interact. energy: -0.786
local terms energy: -61.615065
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -10.651
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -7.701
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -65.607146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.607146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.115084 (E_RNA)
where:
Base-Base interactions energy: -40.833
where: short stacking energy: -15.754
Base-Backbone interact. energy: 0.504
local terms energy: -32.941295
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -11.283
flat angles C4'-P-C4' energy: -7.229
flat angles P-C4'-P energy: 1.127
tors. eta vs tors. theta energy: 1.444
Dist. restrs. and SS energy: 7.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -240.736713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.736713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.151259 (E_RNA)
where:
Base-Base interactions energy: -153.821
where: short stacking energy: -69.209
Base-Backbone interact. energy: -0.031
local terms energy: -89.422559
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -19.144
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: -18.236
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -200.325216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.128635 (E_RNA)
where:
Base-Base interactions energy: -136.728
where: short stacking energy: -44.825
Base-Backbone interact. energy: -0.641
local terms energy: -67.809933
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -10.900
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -12.601
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -222.447100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.633517 (E_RNA)
where:
Base-Base interactions energy: -147.148
where: short stacking energy: -62.590
Base-Backbone interact. energy: -0.130
local terms energy: -75.646613
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -7.871
tors. eta vs tors. theta energy: -20.010
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -197.939268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.834194 (E_RNA)
where:
Base-Base interactions energy: -124.559
where: short stacking energy: -47.555
Base-Backbone interact. energy: -0.034
local terms energy: -74.240455
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -20.351
flat angles P-C4'-P energy: -5.508
tors. eta vs tors. theta energy: -16.281
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: 8
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -188.500243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.070172 (E_RNA)
where:
Base-Base interactions energy: -115.170
where: short stacking energy: -43.699
Base-Backbone interact. energy: -0.454
local terms energy: -75.034656
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -14.173
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -14.971
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -195.394749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.394749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.262639 (E_RNA)
where:
Base-Base interactions energy: -128.055
where: short stacking energy: -54.259
Base-Backbone interact. energy: -1.084
local terms energy: -67.124100
where:
bonds (distance) C4'-P energy: -12.168
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -12.267
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -10.558
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: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -150.142939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.806593 (E_RNA)
where:
Base-Base interactions energy: -100.063
where: short stacking energy: -40.604
Base-Backbone interact. energy: 0.609
local terms energy: -52.352074
where:
bonds (distance) C4'-P energy: -10.513
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -11.058
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -5.273
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: 8, replica: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -85.258835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.258835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.047258 (E_RNA)
where:
Base-Base interactions energy: -46.302
where: short stacking energy: -17.421
Base-Backbone interact. energy: -0.714
local terms energy: -48.844635
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -7.809
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -1.398
Dist. restrs. and SS energy: 9.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -251.900552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.900552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.982048 (E_RNA)
where:
Base-Base interactions energy: -161.380
where: short stacking energy: -74.346
Base-Backbone interact. energy: 0.177
local terms energy: -92.060026
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -20.742
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -225.651181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.187110 (E_RNA)
where:
Base-Base interactions energy: -143.613
where: short stacking energy: -68.071
Base-Backbone interact. energy: 1.133
local terms energy: -84.613064
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -13.707
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -21.304
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -205.170953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.170953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.211203 (E_RNA)
where:
Base-Base interactions energy: -130.461
where: short stacking energy: -51.183
Base-Backbone interact. energy: -0.669
local terms energy: -76.474808
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -17.243
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -16.170
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -202.621179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.811418 (E_RNA)
where:
Base-Base interactions energy: -134.038
where: short stacking energy: -63.778
Base-Backbone interact. energy: -0.731
local terms energy: -72.250757
where:
bonds (distance) C4'-P energy: -10.668
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -15.282
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -16.895
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -195.799124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.304091 (E_RNA)
where:
Base-Base interactions energy: -125.212
where: short stacking energy: -51.542
Base-Backbone interact. energy: -0.299
local terms energy: -72.399806
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -14.051
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -15.833
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -187.971123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.971123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.106227 (E_RNA)
where:
Base-Base interactions energy: -130.847
where: short stacking energy: -48.977
Base-Backbone interact. energy: -1.668
local terms energy: -55.591493
where:
bonds (distance) C4'-P energy: -8.647
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -5.830
tors. eta vs tors. theta energy: -9.624
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -150.442068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.442068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.016026 (E_RNA)
where:
Base-Base interactions energy: -92.360
where: short stacking energy: -37.550
Base-Backbone interact. energy: -0.788
local terms energy: -61.867713
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -10.801
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -6.452
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: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -83.398711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.398711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.612116 (E_RNA)
where:
Base-Base interactions energy: -41.495
where: short stacking energy: -17.298
Base-Backbone interact. energy: -0.357
local terms energy: -49.635868
where:
bonds (distance) C4'-P energy: -12.430
bonds (distance) P-C4' energy: -15.826
flat angles C4'-P-C4' energy: -10.886
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: 2.012
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -240.493343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.768741 (E_RNA)
where:
Base-Base interactions energy: -160.507
where: short stacking energy: -71.549
Base-Backbone interact. energy: -0.194
local terms energy: -80.820318
where:
bonds (distance) C4'-P energy: -15.289
bonds (distance) P-C4' energy: -14.372
flat angles C4'-P-C4' energy: -16.434
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -20.527
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -234.822531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.854858 (E_RNA)
where:
Base-Base interactions energy: -153.877
where: short stacking energy: -70.780
Base-Backbone interact. energy: -0.002
local terms energy: -82.102866
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -7.560
tors. eta vs tors. theta energy: -19.786
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -222.519549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.519549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.553108 (E_RNA)
where:
Base-Base interactions energy: -151.600
where: short stacking energy: -54.932
Base-Backbone interact. energy: -0.588
local terms energy: -72.086902
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -14.546
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -17.177
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -202.680997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.680997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.823476 (E_RNA)
where:
Base-Base interactions energy: -134.021
where: short stacking energy: -53.392
Base-Backbone interact. energy: -1.012
local terms energy: -70.055115
where:
bonds (distance) C4'-P energy: -12.628
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -11.934
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -17.670
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -204.356406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.356406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.967444 (E_RNA)
where:
Base-Base interactions energy: -128.514
where: short stacking energy: -50.625
Base-Backbone interact. energy: 0.056
local terms energy: -76.859361
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -15.397
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -174.643630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.272211 (E_RNA)
where:
Base-Base interactions energy: -121.264
where: short stacking energy: -39.380
Base-Backbone interact. energy: -1.248
local terms energy: -53.193664
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -11.563
flat angles C4'-P-C4' energy: -12.564
flat angles P-C4'-P energy: -7.183
tors. eta vs tors. theta energy: -7.934
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -153.703061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.703061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.383740 (E_RNA)
where:
Base-Base interactions energy: -105.854
where: short stacking energy: -26.415
Base-Backbone interact. energy: -0.119
local terms energy: -50.614102
where:
bonds (distance) C4'-P energy: -9.480
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -14.113
flat angles P-C4'-P energy: -6.612
tors. eta vs tors. theta energy: -5.191
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -70.687847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.168202 (E_RNA)
where:
Base-Base interactions energy: -37.258
where: short stacking energy: -10.864
Base-Backbone interact. energy: -0.501
local terms energy: -42.949835
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -15.498
flat angles C4'-P-C4' energy: -11.982
flat angles P-C4'-P energy: -5.159
tors. eta vs tors. theta energy: 4.238
Dist. restrs. and SS energy: 9.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -230.099730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.729221 (E_RNA)
where:
Base-Base interactions energy: -147.845
where: short stacking energy: -63.956
Base-Backbone interact. energy: -0.149
local terms energy: -83.655119
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -19.824
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -228.054635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.054635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.105424 (E_RNA)
where:
Base-Base interactions energy: -148.401
where: short stacking energy: -64.437
Base-Backbone interact. energy: -0.118
local terms energy: -79.586847
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -18.639
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -215.102971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.102971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.143108 (E_RNA)
where:
Base-Base interactions energy: -139.961
where: short stacking energy: -54.745
Base-Backbone interact. energy: -0.621
local terms energy: -74.989276
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -13.447
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -193.229071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.229071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.801530 (E_RNA)
where:
Base-Base interactions energy: -134.520
where: short stacking energy: -53.154
Base-Backbone interact. energy: -0.211
local terms energy: -59.069844
where:
bonds (distance) C4'-P energy: -11.364
bonds (distance) P-C4' energy: -12.112
flat angles C4'-P-C4' energy: -12.423
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -10.930
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: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -205.782221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.782221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.030247 (E_RNA)
where:
Base-Base interactions energy: -141.968
where: short stacking energy: -57.272
Base-Backbone interact. energy: -0.760
local terms energy: -63.676448
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -14.637
flat angles C4'-P-C4' energy: -11.425
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -16.594
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -180.451920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.451920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.732318 (E_RNA)
where:
Base-Base interactions energy: -123.516
where: short stacking energy: -42.475
Base-Backbone interact. energy: -0.956
local terms energy: -56.260074
where:
bonds (distance) C4'-P energy: -12.091
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -9.154
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -9.698
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: 7, replica: 2
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -131.089370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.561188 (E_RNA)
where:
Base-Base interactions energy: -93.438
where: short stacking energy: -32.687
Base-Backbone interact. energy: 1.631
local terms energy: -42.754811
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -13.581
flat angles C4'-P-C4' energy: -6.994
flat angles P-C4'-P energy: -5.496
tors. eta vs tors. theta energy: -4.800
Dist. restrs. and SS energy: 3.472 (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: 1
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -83.733797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.733797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.689463 (E_RNA)
where:
Base-Base interactions energy: -46.120
where: short stacking energy: -20.397
Base-Backbone interact. energy: 0.763
local terms energy: -53.402601
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -12.100
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: 0.977
Dist. restrs. and SS energy: 14.956 (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: 5
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -237.553223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.553223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.864178 (E_RNA)
where:
Base-Base interactions energy: -157.205
where: short stacking energy: -64.955
Base-Backbone interact. energy: -0.038
local terms energy: -81.860715
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -16.515
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -19.949
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -223.629714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.629714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.988446 (E_RNA)
where:
Base-Base interactions energy: -144.554
where: short stacking energy: -64.159
Base-Backbone interact. energy: -0.264
local terms energy: -79.309840
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -7.450
tors. eta vs tors. theta energy: -18.347
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -203.415252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.415252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.743118 (E_RNA)
where:
Base-Base interactions energy: -133.146
where: short stacking energy: -50.950
Base-Backbone interact. energy: -0.075
local terms energy: -70.521898
where:
bonds (distance) C4'-P energy: -11.949
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -14.308
flat angles P-C4'-P energy: -9.005
tors. eta vs tors. theta energy: -15.785
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -207.651575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.651575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.972470 (E_RNA)
where:
Base-Base interactions energy: -138.137
where: short stacking energy: -53.553
Base-Backbone interact. energy: -0.858
local terms energy: -69.126879
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -15.696
flat angles C4'-P-C4' energy: -15.459
flat angles P-C4'-P energy: -8.206
tors. eta vs tors. theta energy: -11.172
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -199.796845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.796845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.814466 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -53.714
Base-Backbone interact. energy: -1.355
local terms energy: -62.412826
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -13.334
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -176.651397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.651397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.323891 (E_RNA)
where:
Base-Base interactions energy: -121.572
where: short stacking energy: -54.304
Base-Backbone interact. energy: 0.247
local terms energy: -63.043864
where:
bonds (distance) C4'-P energy: -9.996
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -5.880
tors. eta vs tors. theta energy: -14.855
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -124.961975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.961975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.755253 (E_RNA)
where:
Base-Base interactions energy: -79.263
where: short stacking energy: -27.739
Base-Backbone interact. energy: -0.141
local terms energy: -53.520791
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -11.471
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -8.066
tors. eta vs tors. theta energy: -4.152
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -60.664509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.664509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.343048 (E_RNA)
where:
Base-Base interactions energy: -41.648
where: short stacking energy: -18.204
Base-Backbone interact. energy: -0.292
local terms energy: -38.403828
where:
bonds (distance) C4'-P energy: -8.714
bonds (distance) P-C4' energy: -3.535
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: 2.727
Dist. restrs. and SS energy: 18.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -245.261684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.261684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.376954 (E_RNA)
where:
Base-Base interactions energy: -161.454
where: short stacking energy: -73.159
Base-Backbone interact. energy: -0.010
local terms energy: -84.327419
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -18.989
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -215.289982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.289982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.420448 (E_RNA)
where:
Base-Base interactions energy: -145.867
where: short stacking energy: -67.238
Base-Backbone interact. energy: -0.094
local terms energy: -69.459043
where:
bonds (distance) C4'-P energy: -12.636
bonds (distance) P-C4' energy: -12.388
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -20.273
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -215.774634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.774634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.045696 (E_RNA)
where:
Base-Base interactions energy: -137.963
where: short stacking energy: -61.490
Base-Backbone interact. energy: -1.002
local terms energy: -77.080855
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -20.173
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -213.232810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.915348 (E_RNA)
where:
Base-Base interactions energy: -140.930
where: short stacking energy: -56.700
Base-Backbone interact. energy: -1.161
local terms energy: -71.823727
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -14.227
flat angles C4'-P-C4' energy: -14.756
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -15.687
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -205.590780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.590780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.613721 (E_RNA)
where:
Base-Base interactions energy: -135.041
where: short stacking energy: -55.087
Base-Backbone interact. energy: -0.687
local terms energy: -71.669586
where:
bonds (distance) C4'-P energy: -14.269
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -11.481
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -17.761
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -173.912465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.448545 (E_RNA)
where:
Base-Base interactions energy: -114.873
where: short stacking energy: -42.759
Base-Backbone interact. energy: -0.235
local terms energy: -69.340101
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -15.510
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -6.838
Dist. restrs. and SS energy: 10.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -126.445508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.445508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.183637 (E_RNA)
where:
Base-Base interactions energy: -79.097
where: short stacking energy: -29.963
Base-Backbone interact. energy: -0.766
local terms energy: -55.539660
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -12.316
flat angles P-C4'-P energy: -3.210
tors. eta vs tors. theta energy: -6.886
Dist. restrs. and SS energy: 8.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -91.144873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.222257 (E_RNA)
where:
Base-Base interactions energy: -49.829
where: short stacking energy: -14.263
Base-Backbone interact. energy: 1.303
local terms energy: -56.130793
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -5.732
tors. eta vs tors. theta energy: -3.263
Dist. restrs. and SS energy: 13.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -235.134723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.134723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.631819 (E_RNA)
where:
Base-Base interactions energy: -151.597
where: short stacking energy: -67.968
Base-Backbone interact. energy: -0.033
local terms energy: -84.002486
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -20.472
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -209.773226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.773226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.983640 (E_RNA)
where:
Base-Base interactions energy: -134.413
where: short stacking energy: -52.264
Base-Backbone interact. energy: -1.018
local terms energy: -74.629062
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -18.475
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -14.177
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -196.368422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.368422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.805246 (E_RNA)
where:
Base-Base interactions energy: -128.509
where: short stacking energy: -45.585
Base-Backbone interact. energy: -0.902
local terms energy: -67.393861
where:
bonds (distance) C4'-P energy: -10.216
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -7.977
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: 4, replica: 6
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -214.050725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.274593 (E_RNA)
where:
Base-Base interactions energy: -139.516
where: short stacking energy: -67.876
Base-Backbone interact. energy: -0.406
local terms energy: -75.352633
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -17.647
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: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -177.339125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.263755 (E_RNA)
where:
Base-Base interactions energy: -112.747
where: short stacking energy: -40.012
Base-Backbone interact. energy: -0.588
local terms energy: -65.929012
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -14.106
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: 6, replica: 4
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -181.626492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.626492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.700145 (E_RNA)
where:
Base-Base interactions energy: -123.762
where: short stacking energy: -47.348
Base-Backbone interact. energy: -0.620
local terms energy: -57.317371
where:
bonds (distance) C4'-P energy: -11.560
bonds (distance) P-C4' energy: -13.756
flat angles C4'-P-C4' energy: -11.883
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -10.346
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -117.448643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.182891 (E_RNA)
where:
Base-Base interactions energy: -73.574
where: short stacking energy: -20.196
Base-Backbone interact. energy: -0.491
local terms energy: -49.118440
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -10.595
flat angles C4'-P-C4' energy: -13.271
flat angles P-C4'-P energy: -7.344
tors. eta vs tors. theta energy: -3.677
Dist. restrs. and SS energy: 5.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -147.216069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.216069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.600784 (E_RNA)
where:
Base-Base interactions energy: -95.120
where: short stacking energy: -37.465
Base-Backbone interact. energy: 0.588
local terms energy: -59.068504
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -15.892
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -3.253
Dist. restrs. and SS energy: 6.385 (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: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -243.315228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.463560 (E_RNA)
where:
Base-Base interactions energy: -158.622
where: short stacking energy: -70.561
Base-Backbone interact. energy: -0.010
local terms energy: -84.831667
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -16.132
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -23.510
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -222.975021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.975021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.315624 (E_RNA)
where:
Base-Base interactions energy: -142.561
where: short stacking energy: -57.870
Base-Backbone interact. energy: -1.056
local terms energy: -79.722130
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -15.099
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -208.794629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.794629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.934001 (E_RNA)
where:
Base-Base interactions energy: -137.910
where: short stacking energy: -60.171
Base-Backbone interact. energy: 0.072
local terms energy: -71.096156
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -17.316
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -177.129836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.129836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.330401 (E_RNA)
where:
Base-Base interactions energy: -120.856
where: short stacking energy: -43.884
Base-Backbone interact. energy: 0.881
local terms energy: -58.746277
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -15.538
flat angles C4'-P-C4' energy: -9.550
flat angles P-C4'-P energy: -6.334
tors. eta vs tors. theta energy: -9.915
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -197.584115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.202260 (E_RNA)
where:
Base-Base interactions energy: -126.750
where: short stacking energy: -50.069
Base-Backbone interact. energy: -0.017
local terms energy: -72.435758
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -14.702
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -199.821540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.821540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.161731 (E_RNA)
where:
Base-Base interactions energy: -133.107
where: short stacking energy: -50.686
Base-Backbone interact. energy: -0.927
local terms energy: -66.127968
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -12.236
flat angles C4'-P-C4' energy: -11.685
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -14.229
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: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -109.360092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.360092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.674341 (E_RNA)
where:
Base-Base interactions energy: -69.703
where: short stacking energy: -27.450
Base-Backbone interact. energy: -0.353
local terms energy: -47.879701
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -11.971
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: 1.455
Dist. restrs. and SS energy: 6.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -106.317324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.584180 (E_RNA)
where:
Base-Base interactions energy: -66.508
where: short stacking energy: -21.849
Base-Backbone interact. energy: -0.262
local terms energy: -44.814359
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -6.725
flat angles P-C4'-P energy: -4.693
tors. eta vs tors. theta energy: -1.749
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -234.087458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.087458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.494975 (E_RNA)
where:
Base-Base interactions energy: -156.982
where: short stacking energy: -74.829
Base-Backbone interact. energy: -0.018
local terms energy: -80.090344
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -14.861
flat angles C4'-P-C4' energy: -14.260
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -21.124
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -210.283106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.283106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.288530 (E_RNA)
where:
Base-Base interactions energy: -136.721
where: short stacking energy: -51.947
Base-Backbone interact. energy: -1.269
local terms energy: -72.297866
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -14.637
Dist. restrs. and SS energy: 0.005 (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: 3
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -195.397264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.397264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.019084 (E_RNA)
where:
Base-Base interactions energy: -127.236
where: short stacking energy: -42.646
Base-Backbone interact. energy: -0.602
local terms energy: -68.703679
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -10.360
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -188.803375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.320332 (E_RNA)
where:
Base-Base interactions energy: -132.253
where: short stacking energy: -54.805
Base-Backbone interact. energy: 2.569
local terms energy: -59.636928
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -7.209
tors. eta vs tors. theta energy: -12.155
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -201.500374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.402549 (E_RNA)
where:
Base-Base interactions energy: -130.898
where: short stacking energy: -49.817
Base-Backbone interact. energy: 0.324
local terms energy: -71.828845
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -16.032
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -13.081
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: 424
Temperature: 1.221429
Total energy: -203.773369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.765979 (E_RNA)
where:
Base-Base interactions energy: -133.298
where: short stacking energy: -54.489
Base-Backbone interact. energy: -0.256
local terms energy: -71.211058
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -9.197
tors. eta vs tors. theta energy: -15.991
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -162.328684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.328684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.259475 (E_RNA)
where:
Base-Base interactions energy: -110.530
where: short stacking energy: -41.254
Base-Backbone interact. energy: -0.111
local terms energy: -53.618156
where:
bonds (distance) C4'-P energy: -13.508
bonds (distance) P-C4' energy: -14.306
flat angles C4'-P-C4' energy: -9.998
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -7.074
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: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -82.762319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.794209 (E_RNA)
where:
Base-Base interactions energy: -45.275
where: short stacking energy: -8.143
Base-Backbone interact. energy: -0.198
local terms energy: -47.320911
where:
bonds (distance) C4'-P energy: -8.426
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -6.647
flat angles P-C4'-P energy: -8.372
tors. eta vs tors. theta energy: -4.918
Dist. restrs. and SS energy: 10.032 (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: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -232.059564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.323870 (E_RNA)
where:
Base-Base interactions energy: -151.440
where: short stacking energy: -62.799
Base-Backbone interact. energy: -0.119
local terms energy: -80.955778
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -18.393
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -223.112000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.112000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.648294 (E_RNA)
where:
Base-Base interactions energy: -141.762
where: short stacking energy: -56.170
Base-Backbone interact. energy: -1.123
local terms energy: -80.763583
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -16.724
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -16.912
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -209.331917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.914817 (E_RNA)
where:
Base-Base interactions energy: -137.156
where: short stacking energy: -56.058
Base-Backbone interact. energy: -0.319
local terms energy: -73.118746
where:
bonds (distance) C4'-P energy: -13.195
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -13.459
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -199.541662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.541662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.362703 (E_RNA)
where:
Base-Base interactions energy: -127.100
where: short stacking energy: -46.650
Base-Backbone interact. energy: -0.619
local terms energy: -72.899587
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -13.322
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -178.200536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.200536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.971643 (E_RNA)
where:
Base-Base interactions energy: -118.015
where: short stacking energy: -46.820
Base-Backbone interact. energy: -1.932
local terms energy: -61.024115
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -13.306
flat angles P-C4'-P energy: -6.975
tors. eta vs tors. theta energy: -12.429
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: 6, replica: 6
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -184.023608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.023608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.766996 (E_RNA)
where:
Base-Base interactions energy: -118.633
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.360
local terms energy: -68.145426
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -16.122
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -14.301
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -158.203523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.203523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.221365 (E_RNA)
where:
Base-Base interactions energy: -104.280
where: short stacking energy: -29.344
Base-Backbone interact. energy: -0.269
local terms energy: -55.672806
where:
bonds (distance) C4'-P energy: -12.075
bonds (distance) P-C4' energy: -13.693
flat angles C4'-P-C4' energy: -8.721
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -9.906
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: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -58.893474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.893474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.234032 (E_RNA)
where:
Base-Base interactions energy: -37.865
where: short stacking energy: -19.406
Base-Backbone interact. energy: -0.336
local terms energy: -40.532355
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -5.622
flat angles P-C4'-P energy: -6.464
tors. eta vs tors. theta energy: 1.104
Dist. restrs. and SS energy: 19.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -240.004534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.180244 (E_RNA)
where:
Base-Base interactions energy: -158.254
where: short stacking energy: -71.879
Base-Backbone interact. energy: 0.075
local terms energy: -83.757831
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -22.571
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -225.219932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.540126 (E_RNA)
where:
Base-Base interactions energy: -150.729
where: short stacking energy: -68.605
Base-Backbone interact. energy: 1.913
local terms energy: -76.724463
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -12.044
flat angles C4'-P-C4' energy: -15.424
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -18.815
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -210.142400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.460158 (E_RNA)
where:
Base-Base interactions energy: -137.322
where: short stacking energy: -53.462
Base-Backbone interact. energy: -0.300
local terms energy: -72.929524
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -5.383
tors. eta vs tors. theta energy: -15.232
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -209.950492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.950492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.995204 (E_RNA)
where:
Base-Base interactions energy: -145.009
where: short stacking energy: -57.190
Base-Backbone interact. energy: -0.716
local terms energy: -64.269600
where:
bonds (distance) C4'-P energy: -10.488
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -12.412
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -174.270304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.364093 (E_RNA)
where:
Base-Base interactions energy: -112.844
where: short stacking energy: -48.397
Base-Backbone interact. energy: 2.459
local terms energy: -66.979443
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -10.927
flat angles P-C4'-P energy: -9.545
tors. eta vs tors. theta energy: -13.035
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -164.253704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.983060 (E_RNA)
where:
Base-Base interactions energy: -105.076
where: short stacking energy: -30.349
Base-Backbone interact. energy: 1.393
local terms energy: -62.300625
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -16.943
flat angles P-C4'-P energy: -8.925
tors. eta vs tors. theta energy: -5.995
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: 7, replica: 2
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -133.777717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.608613 (E_RNA)
where:
Base-Base interactions energy: -85.281
where: short stacking energy: -29.958
Base-Backbone interact. energy: -0.739
local terms energy: -57.085930
where:
bonds (distance) C4'-P energy: -6.542
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -4.778
Dist. restrs. and SS energy: 7.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -96.473749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.223016 (E_RNA)
where:
Base-Base interactions energy: -53.589
where: short stacking energy: -26.573
Base-Backbone interact. energy: 0.078
local terms energy: -49.287494
where:
bonds (distance) C4'-P energy: -13.066
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -8.315
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -5.461
Dist. restrs. and SS energy: 5.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -238.605568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.605568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.263908 (E_RNA)
where:
Base-Base interactions energy: -160.581
where: short stacking energy: -70.282
Base-Backbone interact. energy: -0.200
local terms energy: -78.483317
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -9.669
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -23.443
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: 2, replica: 8
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -227.795287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.795287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.078764 (E_RNA)
where:
Base-Base interactions energy: -148.318
where: short stacking energy: -62.534
Base-Backbone interact. energy: -0.868
local terms energy: -78.892042
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -18.164
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -204.601520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.601520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.834059 (E_RNA)
where:
Base-Base interactions energy: -136.367
where: short stacking energy: -54.279
Base-Backbone interact. energy: -0.468
local terms energy: -67.999350
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -16.622
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -7.624
tors. eta vs tors. theta energy: -10.350
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -210.289963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.436473 (E_RNA)
where:
Base-Base interactions energy: -138.956
where: short stacking energy: -56.679
Base-Backbone interact. energy: -0.483
local terms energy: -70.997368
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -11.038
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -13.744
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -172.736745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.470677 (E_RNA)
where:
Base-Base interactions energy: -121.734
where: short stacking energy: -56.305
Base-Backbone interact. energy: -0.497
local terms energy: -56.222834
where:
bonds (distance) C4'-P energy: -10.096
bonds (distance) P-C4' energy: -11.348
flat angles C4'-P-C4' energy: -14.622
flat angles P-C4'-P energy: -6.170
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -160.565072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.565072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.252409 (E_RNA)
where:
Base-Base interactions energy: -101.966
where: short stacking energy: -38.250
Base-Backbone interact. energy: -0.956
local terms energy: -61.330040
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -5.643
flat angles C4'-P-C4' energy: -15.227
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -12.108
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -118.014066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.014066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.947575 (E_RNA)
where:
Base-Base interactions energy: -80.575
where: short stacking energy: -34.976
Base-Backbone interact. energy: -0.218
local terms energy: -43.154926
where:
bonds (distance) C4'-P energy: -6.675
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -8.966
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -2.604
Dist. restrs. and SS energy: 5.934 (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: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -87.448926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.448926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.878356 (E_RNA)
where:
Base-Base interactions energy: -47.285
where: short stacking energy: -19.426
Base-Backbone interact. energy: 1.781
local terms energy: -49.374694
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -11.384
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: 0.955
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -231.643246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.997652 (E_RNA)
where:
Base-Base interactions energy: -157.479
where: short stacking energy: -69.560
Base-Backbone interact. energy: -0.081
local terms energy: -77.451531
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -15.447
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -19.912
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -233.250129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.424847 (E_RNA)
where:
Base-Base interactions energy: -150.022
where: short stacking energy: -63.146
Base-Backbone interact. energy: -2.424
local terms energy: -80.978025
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -20.001
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -214.658779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.931452 (E_RNA)
where:
Base-Base interactions energy: -144.519
where: short stacking energy: -66.966
Base-Backbone interact. energy: -0.259
local terms energy: -70.153451
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -11.487
tors. eta vs tors. theta energy: -17.082
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -200.626910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.626910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.168816 (E_RNA)
where:
Base-Base interactions energy: -131.562
where: short stacking energy: -44.043
Base-Backbone interact. energy: -0.118
local terms energy: -69.488976
where:
bonds (distance) C4'-P energy: -12.054
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -8.982
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -182.431958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.431958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.985879 (E_RNA)
where:
Base-Base interactions energy: -127.665
where: short stacking energy: -55.047
Base-Backbone interact. energy: -0.117
local terms energy: -57.693248
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -13.142
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -5.927
tors. eta vs tors. theta energy: -11.817
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -158.271715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.516036 (E_RNA)
where:
Base-Base interactions energy: -108.003
where: short stacking energy: -37.360
Base-Backbone interact. energy: -0.023
local terms energy: -52.490347
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -11.162
flat angles C4'-P-C4' energy: -11.312
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -10.769
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: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -122.624006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.294717 (E_RNA)
where:
Base-Base interactions energy: -86.960
where: short stacking energy: -37.853
Base-Backbone interact. energy: 0.062
local terms energy: -41.396658
where:
bonds (distance) C4'-P energy: -8.413
bonds (distance) P-C4' energy: -13.625
flat angles C4'-P-C4' energy: -7.363
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -3.119
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: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -119.647681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.647681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.303288 (E_RNA)
where:
Base-Base interactions energy: -78.117
where: short stacking energy: -25.216
Base-Backbone interact. energy: -0.940
local terms energy: -48.245920
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -13.600
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -3.338
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: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -233.482522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.482522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.542281 (E_RNA)
where:
Base-Base interactions energy: -153.133
where: short stacking energy: -65.556
Base-Backbone interact. energy: -0.145
local terms energy: -80.263876
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -18.332
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -19.031
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: 3
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -221.927454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.927454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.205912 (E_RNA)
where:
Base-Base interactions energy: -144.440
where: short stacking energy: -56.699
Base-Backbone interact. energy: -0.175
local terms energy: -78.265890
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -12.545
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -18.551
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -213.761394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.761394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.133285 (E_RNA)
where:
Base-Base interactions energy: -138.220
where: short stacking energy: -63.438
Base-Backbone interact. energy: -0.785
local terms energy: -75.128143
where:
bonds (distance) C4'-P energy: -14.728
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -190.989776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.989776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.101532 (E_RNA)
where:
Base-Base interactions energy: -131.839
where: short stacking energy: -53.065
Base-Backbone interact. energy: -0.201
local terms energy: -62.190340
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -12.491
flat angles C4'-P-C4' energy: -12.604
flat angles P-C4'-P energy: -5.672
tors. eta vs tors. theta energy: -17.341
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -196.469990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.701232 (E_RNA)
where:
Base-Base interactions energy: -132.134
where: short stacking energy: -47.053
Base-Backbone interact. energy: -0.657
local terms energy: -63.910724
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -10.017
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -151.717481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.192842 (E_RNA)
where:
Base-Base interactions energy: -97.608
where: short stacking energy: -36.103
Base-Backbone interact. energy: -0.797
local terms energy: -54.787725
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -8.682
flat angles P-C4'-P energy: -3.661
tors. eta vs tors. theta energy: -8.456
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -118.280831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.280831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.976054 (E_RNA)
where:
Base-Base interactions energy: -70.032
where: short stacking energy: -14.106
Base-Backbone interact. energy: 0.045
local terms energy: -52.989322
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -6.870
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -6.038
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -114.380005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.380005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.127942 (E_RNA)
where:
Base-Base interactions energy: -74.228
where: short stacking energy: -24.042
Base-Backbone interact. energy: -0.081
local terms energy: -44.867110
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -9.120
flat angles P-C4'-P energy: -0.461
tors. eta vs tors. theta energy: -1.250
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -223.880877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.880877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.126909 (E_RNA)
where:
Base-Base interactions energy: -147.147
where: short stacking energy: -63.306
Base-Backbone interact. energy: -0.055
local terms energy: -78.864075
where:
bonds (distance) C4'-P energy: -17.013
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -15.846
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -18.976
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -240.935333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.935333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.175006 (E_RNA)
where:
Base-Base interactions energy: -164.941
where: short stacking energy: -76.994
Base-Backbone interact. energy: 0.561
local terms energy: -77.321353
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -13.799
flat angles C4'-P-C4' energy: -15.235
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -18.832
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -223.843782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.843782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.156550 (E_RNA)
where:
Base-Base interactions energy: -148.577
where: short stacking energy: -64.159
Base-Backbone interact. energy: -0.710
local terms energy: -74.869137
where:
bonds (distance) C4'-P energy: -13.651
bonds (distance) P-C4' energy: -17.745
flat angles C4'-P-C4' energy: -14.008
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -198.158018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.158018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.891081 (E_RNA)
where:
Base-Base interactions energy: -125.293
where: short stacking energy: -49.926
Base-Backbone interact. energy: -0.434
local terms energy: -74.318651
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -17.131
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -198.791985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.791985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.694110 (E_RNA)
where:
Base-Base interactions energy: -132.248
where: short stacking energy: -51.306
Base-Backbone interact. energy: -0.698
local terms energy: -67.748088
where:
bonds (distance) C4'-P energy: -11.653
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -10.817
Dist. restrs. and SS energy: 1.902 (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: 7
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -150.031584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.031584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.355588 (E_RNA)
where:
Base-Base interactions energy: -102.420
where: short stacking energy: -32.518
Base-Backbone interact. energy: -0.444
local terms energy: -49.491878
where:
bonds (distance) C4'-P energy: -10.331
bonds (distance) P-C4' energy: -13.069
flat angles C4'-P-C4' energy: -9.767
flat angles P-C4'-P energy: -10.118
tors. eta vs tors. theta energy: -6.207
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -111.434249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.217970 (E_RNA)
where:
Base-Base interactions energy: -69.656
where: short stacking energy: -27.623
Base-Backbone interact. energy: -1.865
local terms energy: -50.540994
where:
bonds (distance) C4'-P energy: -14.508
bonds (distance) P-C4' energy: -13.089
flat angles C4'-P-C4' energy: -13.599
flat angles P-C4'-P energy: -9.093
tors. eta vs tors. theta energy: -0.252
Dist. restrs. and SS energy: 7.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -105.568250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.568250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.410681 (E_RNA)
where:
Base-Base interactions energy: -67.712
where: short stacking energy: -21.705
Base-Backbone interact. energy: 0.143
local terms energy: -45.841298
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -12.972
flat angles P-C4'-P energy: 2.522
tors. eta vs tors. theta energy: -1.321
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: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -222.249812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.249812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.399783 (E_RNA)
where:
Base-Base interactions energy: -139.498
where: short stacking energy: -53.842
Base-Backbone interact. energy: -0.247
local terms energy: -82.655192
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -21.775
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -14.392
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -236.167579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.167579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.566979 (E_RNA)
where:
Base-Base interactions energy: -155.938
where: short stacking energy: -74.420
Base-Backbone interact. energy: -0.048
local terms energy: -80.581036
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -18.902
flat angles C4'-P-C4' energy: -11.563
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -20.094
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -197.541238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.541238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.931594 (E_RNA)
where:
Base-Base interactions energy: -130.756
where: short stacking energy: -51.988
Base-Backbone interact. energy: -0.306
local terms energy: -66.870160
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -15.767
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -14.483
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: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -180.069398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.069398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.548360 (E_RNA)
where:
Base-Base interactions energy: -119.615
where: short stacking energy: -46.831
Base-Backbone interact. energy: -0.717
local terms energy: -62.216306
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -13.824
flat angles C4'-P-C4' energy: -13.956
flat angles P-C4'-P energy: -8.505
tors. eta vs tors. theta energy: -8.710
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -176.397473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.397473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.238154 (E_RNA)
where:
Base-Base interactions energy: -110.828
where: short stacking energy: -45.516
Base-Backbone interact. energy: -0.159
local terms energy: -68.251064
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -8.343
tors. eta vs tors. theta energy: -14.959
Dist. restrs. and SS energy: 2.841 (S_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: 431
Temperature: 1.221429
Total energy: -164.508970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.508970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.823510 (E_RNA)
where:
Base-Base interactions energy: -116.677
where: short stacking energy: -39.985
Base-Backbone interact. energy: 1.304
local terms energy: -51.450662
where:
bonds (distance) C4'-P energy: -11.191
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -6.038
tors. eta vs tors. theta energy: -4.689
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: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -126.891048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.891048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.916418 (E_RNA)
where:
Base-Base interactions energy: -81.049
where: short stacking energy: -22.883
Base-Backbone interact. energy: -0.555
local terms energy: -50.280828
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -11.770
flat angles P-C4'-P energy: -3.678
tors. eta vs tors. theta energy: -3.726
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -104.073405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.073405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.148352 (E_RNA)
where:
Base-Base interactions energy: -54.640
where: short stacking energy: -20.567
Base-Backbone interact. energy: -0.623
local terms energy: -59.885690
where:
bonds (distance) C4'-P energy: -11.068
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -13.075
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -4.275
Dist. restrs. and SS energy: 11.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -231.650573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.862680 (E_RNA)
where:
Base-Base interactions energy: -150.788
where: short stacking energy: -67.356
Base-Backbone interact. energy: -0.002
local terms energy: -81.553785
where:
bonds (distance) C4'-P energy: -12.684
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -18.662
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: -17.159
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -208.932704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.932704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.999206 (E_RNA)
where:
Base-Base interactions energy: -137.126
where: short stacking energy: -58.480
Base-Backbone interact. energy: -0.235
local terms energy: -72.180780
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -13.689
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -201.100784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.100784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.398727 (E_RNA)
where:
Base-Base interactions energy: -127.192
where: short stacking energy: -47.419
Base-Backbone interact. energy: -0.572
local terms energy: -74.634713
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -13.057
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: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -197.865298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.165280 (E_RNA)
where:
Base-Base interactions energy: -128.220
where: short stacking energy: -51.548
Base-Backbone interact. energy: -0.137
local terms energy: -69.953728
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -14.368
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -170.144984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.808778 (E_RNA)
where:
Base-Base interactions energy: -107.024
where: short stacking energy: -37.891
Base-Backbone interact. energy: -0.925
local terms energy: -65.860074
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -14.046
flat angles P-C4'-P energy: -10.797
tors. eta vs tors. theta energy: -8.156
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -192.841915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.898753 (E_RNA)
where:
Base-Base interactions energy: -124.469
where: short stacking energy: -46.141
Base-Backbone interact. energy: -0.133
local terms energy: -70.296895
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -13.843
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -12.091
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: 1
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -128.015358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.015358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.195314 (E_RNA)
where:
Base-Base interactions energy: -86.060
where: short stacking energy: -34.382
Base-Backbone interact. energy: -1.099
local terms energy: -55.257623
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -17.408
flat angles P-C4'-P energy: -8.926
tors. eta vs tors. theta energy: -3.248
Dist. restrs. and SS energy: 14.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -103.426042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.192712 (E_RNA)
where:
Base-Base interactions energy: -64.031
where: short stacking energy: -15.596
Base-Backbone interact. energy: -0.362
local terms energy: -43.799383
where:
bonds (distance) C4'-P energy: -9.612
bonds (distance) P-C4' energy: -14.415
flat angles C4'-P-C4' energy: -13.024
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: 3.687
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -228.580701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.580701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.582398 (E_RNA)
where:
Base-Base interactions energy: -154.023
where: short stacking energy: -67.640
Base-Backbone interact. energy: -0.004
local terms energy: -75.500772
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -210.803193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.803193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.077269 (E_RNA)
where:
Base-Base interactions energy: -134.531
where: short stacking energy: -55.137
Base-Backbone interact. energy: -0.306
local terms energy: -76.651410
where:
bonds (distance) C4'-P energy: -18.239
bonds (distance) P-C4' energy: -18.789
flat angles C4'-P-C4' energy: -16.471
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -11.982
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -204.638739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.638739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.102313 (E_RNA)
where:
Base-Base interactions energy: -136.675
where: short stacking energy: -52.337
Base-Backbone interact. energy: -0.642
local terms energy: -67.785425
where:
bonds (distance) C4'-P energy: -10.497
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -204.820325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.820325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.944058 (E_RNA)
where:
Base-Base interactions energy: -132.272
where: short stacking energy: -53.938
Base-Backbone interact. energy: -0.235
local terms energy: -74.620955
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -13.486
flat angles C4'-P-C4' energy: -13.415
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -177.786961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.786961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.129237 (E_RNA)
where:
Base-Base interactions energy: -124.146
where: short stacking energy: -46.995
Base-Backbone interact. energy: -0.859
local terms energy: -54.652951
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -8.418
flat angles C4'-P-C4' energy: -10.531
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -179.404831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.667126 (E_RNA)
where:
Base-Base interactions energy: -123.725
where: short stacking energy: -44.674
Base-Backbone interact. energy: 1.739
local terms energy: -58.972625
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -11.835
flat angles C4'-P-C4' energy: -9.772
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -11.977
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -128.274297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.274297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.835267 (E_RNA)
where:
Base-Base interactions energy: -88.231
where: short stacking energy: -43.453
Base-Backbone interact. energy: -0.274
local terms energy: -46.537280
where:
bonds (distance) C4'-P energy: -4.811
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -9.960
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -12.350
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -71.302521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.302521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.570558 (E_RNA)
where:
Base-Base interactions energy: -33.704
where: short stacking energy: -11.424
Base-Backbone interact. energy: -0.238
local terms energy: -51.628043
where:
bonds (distance) C4'-P energy: -8.835
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: 1.159
Dist. restrs. and SS energy: 14.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -236.283433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.283433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.348953 (E_RNA)
where:
Base-Base interactions energy: -155.372
where: short stacking energy: -71.770
Base-Backbone interact. energy: -0.002
local terms energy: -81.991264
where:
bonds (distance) C4'-P energy: -17.060
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -16.720
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -16.972
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -212.984009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.099548 (E_RNA)
where:
Base-Base interactions energy: -142.423
where: short stacking energy: -55.208
Base-Backbone interact. energy: -0.419
local terms energy: -70.258121
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -17.303
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -9.468
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -202.045577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.907910 (E_RNA)
where:
Base-Base interactions energy: -126.509
where: short stacking energy: -56.475
Base-Backbone interact. energy: -0.065
local terms energy: -76.334411
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -14.846
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -18.183
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -203.059682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.059682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.290721 (E_RNA)
where:
Base-Base interactions energy: -139.651
where: short stacking energy: -51.302
Base-Backbone interact. energy: -0.625
local terms energy: -63.167082
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -14.693
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -12.681
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -186.917275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.766286 (E_RNA)
where:
Base-Base interactions energy: -125.111
where: short stacking energy: -49.974
Base-Backbone interact. energy: -0.412
local terms energy: -63.570464
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -14.335
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -5.839
tors. eta vs tors. theta energy: -14.166
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -154.244055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.244055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.905279 (E_RNA)
where:
Base-Base interactions energy: -101.793
where: short stacking energy: -30.316
Base-Backbone interact. energy: -0.723
local terms energy: -54.328217
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -13.787
flat angles C4'-P-C4' energy: -11.545
flat angles P-C4'-P energy: -4.100
tors. eta vs tors. theta energy: -9.924
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -73.511151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.511151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.453711 (E_RNA)
where:
Base-Base interactions energy: -37.798
where: short stacking energy: -21.779
Base-Backbone interact. energy: -0.309
local terms energy: -52.346602
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -12.820
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -9.329
tors. eta vs tors. theta energy: 0.800
Dist. restrs. and SS energy: 16.943 (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: 1
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -144.023835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.483992 (E_RNA)
where:
Base-Base interactions energy: -95.104
where: short stacking energy: -39.399
Base-Backbone interact. energy: 1.036
local terms energy: -56.848592
where:
bonds (distance) C4'-P energy: -13.125
bonds (distance) P-C4' energy: -10.728
flat angles C4'-P-C4' energy: -12.644
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -15.541
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -222.616150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.616150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.802100 (E_RNA)
where:
Base-Base interactions energy: -145.239
where: short stacking energy: -63.612
Base-Backbone interact. energy: -0.086
local terms energy: -77.928288
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -14.439
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -20.281
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -227.234001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.234001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.489439 (E_RNA)
where:
Base-Base interactions energy: -143.999
where: short stacking energy: -62.943
Base-Backbone interact. energy: -0.111
local terms energy: -84.681975
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -17.874
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -201.800047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.800047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.933093 (E_RNA)
where:
Base-Base interactions energy: -131.664
where: short stacking energy: -48.861
Base-Backbone interact. energy: -0.126
local terms energy: -70.270346
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -7.041
tors. eta vs tors. theta energy: -10.626
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -199.604152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.604152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.939271 (E_RNA)
where:
Base-Base interactions energy: -136.681
where: short stacking energy: -45.440
Base-Backbone interact. energy: 0.081
local terms energy: -63.512055
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -12.280
flat angles P-C4'-P energy: -9.907
tors. eta vs tors. theta energy: -10.512
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -177.952821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.952821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.508288 (E_RNA)
where:
Base-Base interactions energy: -109.154
where: short stacking energy: -38.746
Base-Backbone interact. energy: 0.142
local terms energy: -72.495542
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -18.454
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -8.284
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -173.172893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.172893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.063417 (E_RNA)
where:
Base-Base interactions energy: -113.119
where: short stacking energy: -42.081
Base-Backbone interact. energy: -0.913
local terms energy: -63.716641
where:
bonds (distance) C4'-P energy: -10.399
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -13.685
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -9.813
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -125.900068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.900068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.445643 (E_RNA)
where:
Base-Base interactions energy: -82.666
where: short stacking energy: -31.595
Base-Backbone interact. energy: 2.756
local terms energy: -50.535613
where:
bonds (distance) C4'-P energy: -8.472
bonds (distance) P-C4' energy: -15.120
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -5.793
Dist. restrs. and SS energy: 4.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -159.181680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.298338 (E_RNA)
where:
Base-Base interactions energy: -108.372
where: short stacking energy: -41.208
Base-Backbone interact. energy: -0.318
local terms energy: -54.607838
where:
bonds (distance) C4'-P energy: -13.099
bonds (distance) P-C4' energy: -14.080
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -4.343
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -231.604082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.903355 (E_RNA)
where:
Base-Base interactions energy: -150.263
where: short stacking energy: -60.595
Base-Backbone interact. energy: -0.621
local terms energy: -81.228279
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -14.018
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -228.593761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.675417 (E_RNA)
where:
Base-Base interactions energy: -148.363
where: short stacking energy: -62.443
Base-Backbone interact. energy: -0.025
local terms energy: -80.896147
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -17.138
flat angles C4'-P-C4' energy: -16.655
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -18.371
Dist. restrs. and SS energy: 0.082 (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: 3
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -203.439882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.439882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.599708 (E_RNA)
where:
Base-Base interactions energy: -131.475
where: short stacking energy: -46.937
Base-Backbone interact. energy: -0.263
local terms energy: -71.861033
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -16.714
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -192.827496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.827496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.683810 (E_RNA)
where:
Base-Base interactions energy: -121.081
where: short stacking energy: -46.528
Base-Backbone interact. energy: -0.439
local terms energy: -73.163703
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -13.837
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -15.032
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -183.662321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.662321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.782928 (E_RNA)
where:
Base-Base interactions energy: -116.298
where: short stacking energy: -41.914
Base-Backbone interact. energy: -0.537
local terms energy: -70.948052
where:
bonds (distance) C4'-P energy: -16.662
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -13.762
flat angles P-C4'-P energy: -7.154
tors. eta vs tors. theta energy: -14.331
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: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -156.924054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.361409 (E_RNA)
where:
Base-Base interactions energy: -111.990
where: short stacking energy: -44.862
Base-Backbone interact. energy: -0.764
local terms energy: -51.983304
where:
bonds (distance) C4'-P energy: -7.053
bonds (distance) P-C4' energy: -14.219
flat angles C4'-P-C4' energy: -12.288
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -10.689
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -131.073314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.073314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.485305 (E_RNA)
where:
Base-Base interactions energy: -78.477
where: short stacking energy: -34.294
Base-Backbone interact. energy: -0.021
local terms energy: -62.286966
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -13.669
flat angles C4'-P-C4' energy: -11.793
flat angles P-C4'-P energy: -10.292
tors. eta vs tors. theta energy: -9.054
Dist. restrs. and SS energy: 9.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -161.745448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.745448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.010588 (E_RNA)
where:
Base-Base interactions energy: -104.326
where: short stacking energy: -42.522
Base-Backbone interact. energy: 0.124
local terms energy: -60.808283
where:
bonds (distance) C4'-P energy: -11.264
bonds (distance) P-C4' energy: -13.457
flat angles C4'-P-C4' energy: -14.330
flat angles P-C4'-P energy: -9.146
tors. eta vs tors. theta energy: -12.611
Dist. restrs. and SS energy: 3.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -217.546776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.569568 (E_RNA)
where:
Base-Base interactions energy: -152.152
where: short stacking energy: -61.300
Base-Backbone interact. energy: -0.165
local terms energy: -65.799609
where:
bonds (distance) C4'-P energy: -12.129
bonds (distance) P-C4' energy: -12.251
flat angles C4'-P-C4' energy: -13.223
flat angles P-C4'-P energy: -12.321
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -222.509165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.833431 (E_RNA)
where:
Base-Base interactions energy: -147.843
where: short stacking energy: -62.013
Base-Backbone interact. energy: -0.018
local terms energy: -75.540188
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -11.805
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -17.853
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -209.340339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.511290 (E_RNA)
where:
Base-Base interactions energy: -130.363
where: short stacking energy: -49.694
Base-Backbone interact. energy: -0.518
local terms energy: -78.629785
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -9.684
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -194.153352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.640713 (E_RNA)
where:
Base-Base interactions energy: -121.704
where: short stacking energy: -55.867
Base-Backbone interact. energy: -0.129
local terms energy: -73.807579
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -15.343
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: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -172.485002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.485002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.567473 (E_RNA)
where:
Base-Base interactions energy: -116.145
where: short stacking energy: -41.542
Base-Backbone interact. energy: -0.548
local terms energy: -58.890077
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -11.998
flat angles C4'-P-C4' energy: -13.676
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: -9.149
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -151.450863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.100113 (E_RNA)
where:
Base-Base interactions energy: -95.823
where: short stacking energy: -32.336
Base-Backbone interact. energy: -0.387
local terms energy: -60.890534
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -12.745
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -3.246
tors. eta vs tors. theta energy: -8.731
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -150.554919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.238033 (E_RNA)
where:
Base-Base interactions energy: -105.829
where: short stacking energy: -40.346
Base-Backbone interact. energy: 0.035
local terms energy: -48.391195
where:
bonds (distance) C4'-P energy: -6.333
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -4.364
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -11.685
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -150.406827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.406827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.713884 (E_RNA)
where:
Base-Base interactions energy: -101.037
where: short stacking energy: -37.473
Base-Backbone interact. energy: -0.127
local terms energy: -53.549866
where:
bonds (distance) C4'-P energy: -9.933
bonds (distance) P-C4' energy: -11.000
flat angles C4'-P-C4' energy: -14.861
flat angles P-C4'-P energy: -6.524
tors. eta vs tors. theta energy: -11.232
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -217.553486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.553486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.890195 (E_RNA)
where:
Base-Base interactions energy: -145.138
where: short stacking energy: -62.847
Base-Backbone interact. energy: -0.127
local terms energy: -73.934130
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -15.920
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -13.622
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -228.170500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.170500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.339148 (E_RNA)
where:
Base-Base interactions energy: -151.767
where: short stacking energy: -67.631
Base-Backbone interact. energy: 0.513
local terms energy: -77.084549
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -8.894
tors. eta vs tors. theta energy: -16.594
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -194.136404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.136404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.497575 (E_RNA)
where:
Base-Base interactions energy: -120.706
where: short stacking energy: -48.429
Base-Backbone interact. energy: 1.975
local terms energy: -75.765878
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -15.828
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -15.525
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -200.284605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.612802 (E_RNA)
where:
Base-Base interactions energy: -127.548
where: short stacking energy: -45.377
Base-Backbone interact. energy: -0.142
local terms energy: -72.922621
where:
bonds (distance) C4'-P energy: -19.095
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -10.084
tors. eta vs tors. theta energy: -10.908
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: 5, replica: 4
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -199.671793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.671793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.960781 (E_RNA)
where:
Base-Base interactions energy: -130.267
where: short stacking energy: -56.641
Base-Backbone interact. energy: -0.784
local terms energy: -69.338158
where:
bonds (distance) C4'-P energy: -12.267
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -155.036451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.307176 (E_RNA)
where:
Base-Base interactions energy: -101.996
where: short stacking energy: -35.856
Base-Backbone interact. energy: -0.290
local terms energy: -56.021256
where:
bonds (distance) C4'-P energy: -14.014
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -13.575
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -6.647
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: 7, replica: 1
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -152.778303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.778303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.924454 (E_RNA)
where:
Base-Base interactions energy: -97.754
where: short stacking energy: -36.856
Base-Backbone interact. energy: -0.122
local terms energy: -61.605504
where:
bonds (distance) C4'-P energy: -9.191
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 6.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -140.142786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.142786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.112923 (E_RNA)
where:
Base-Base interactions energy: -88.677
where: short stacking energy: -33.023
Base-Backbone interact. energy: -1.024
local terms energy: -57.325586
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -7.819
tors. eta vs tors. theta energy: -5.415
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -220.228004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.228004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.438979 (E_RNA)
where:
Base-Base interactions energy: -142.462
where: short stacking energy: -61.871
Base-Backbone interact. energy: 0.054
local terms energy: -78.030386
where:
bonds (distance) C4'-P energy: -15.950
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -13.244
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: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -233.852178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.091823 (E_RNA)
where:
Base-Base interactions energy: -150.055
where: short stacking energy: -67.482
Base-Backbone interact. energy: 1.108
local terms energy: -85.207846
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -20.781
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -203.707784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.707784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.228771 (E_RNA)
where:
Base-Base interactions energy: -130.222
where: short stacking energy: -58.868
Base-Backbone interact. energy: -0.347
local terms energy: -73.660053
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -9.840
tors. eta vs tors. theta energy: -15.759
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -195.955052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.460310 (E_RNA)
where:
Base-Base interactions energy: -126.998
where: short stacking energy: -55.053
Base-Backbone interact. energy: -0.622
local terms energy: -69.252552
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -16.014
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -10.397
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -214.199597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.231108 (E_RNA)
where:
Base-Base interactions energy: -139.509
where: short stacking energy: -50.696
Base-Backbone interact. energy: 0.541
local terms energy: -75.263814
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -13.587
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -160.322291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.322291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.421518 (E_RNA)
where:
Base-Base interactions energy: -106.916
where: short stacking energy: -43.689
Base-Backbone interact. energy: 0.287
local terms energy: -61.792555
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -14.850
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -8.787
tors. eta vs tors. theta energy: -7.318
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: 1
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -113.716535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.716535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.553177 (E_RNA)
where:
Base-Base interactions energy: -76.507
where: short stacking energy: -28.972
Base-Backbone interact. energy: -0.124
local terms energy: -47.922362
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -7.096
flat angles P-C4'-P energy: -7.738
tors. eta vs tors. theta energy: -3.641
Dist. restrs. and SS energy: 10.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -128.474771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.786314 (E_RNA)
where:
Base-Base interactions energy: -92.841
where: short stacking energy: -28.364
Base-Backbone interact. energy: -0.924
local terms energy: -45.020744
where:
bonds (distance) C4'-P energy: -9.653
bonds (distance) P-C4' energy: -14.716
flat angles C4'-P-C4' energy: -8.514
flat angles P-C4'-P energy: -3.883
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 10.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -234.953450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.953450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.124119 (E_RNA)
where:
Base-Base interactions energy: -156.162
where: short stacking energy: -67.045
Base-Backbone interact. energy: -0.032
local terms energy: -79.675194
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -19.424
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -19.121
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -217.322811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.639530 (E_RNA)
where:
Base-Base interactions energy: -140.887
where: short stacking energy: -57.776
Base-Backbone interact. energy: -0.116
local terms energy: -77.428692
where:
bonds (distance) C4'-P energy: -14.179
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -16.501
flat angles P-C4'-P energy: -9.049
tors. eta vs tors. theta energy: -22.110
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -206.290574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.478787 (E_RNA)
where:
Base-Base interactions energy: -134.198
where: short stacking energy: -55.785
Base-Backbone interact. energy: -0.335
local terms energy: -71.946574
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -11.062
tors. eta vs tors. theta energy: -12.659
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -195.617852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.617852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.750982 (E_RNA)
where:
Base-Base interactions energy: -136.415
where: short stacking energy: -52.967
Base-Backbone interact. energy: 0.538
local terms energy: -59.874571
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -14.150
flat angles C4'-P-C4' energy: -15.551
flat angles P-C4'-P energy: -9.358
tors. eta vs tors. theta energy: -9.354
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: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -187.110436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.110436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.911327 (E_RNA)
where:
Base-Base interactions energy: -115.399
where: short stacking energy: -51.446
Base-Backbone interact. energy: 0.541
local terms energy: -73.052926
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -14.702
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -153.495147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.495147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.465322 (E_RNA)
where:
Base-Base interactions energy: -97.886
where: short stacking energy: -28.377
Base-Backbone interact. energy: -0.305
local terms energy: -58.273908
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -14.363
flat angles P-C4'-P energy: -10.975
tors. eta vs tors. theta energy: -2.244
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -141.217510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.217510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.537853 (E_RNA)
where:
Base-Base interactions energy: -99.744
where: short stacking energy: -42.440
Base-Backbone interact. energy: -0.721
local terms energy: -50.110790
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -9.545
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -6.477
tors. eta vs tors. theta energy: -5.385
Dist. restrs. and SS energy: 9.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -121.604116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.604116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.839302 (E_RNA)
where:
Base-Base interactions energy: -74.574
where: short stacking energy: -30.986
Base-Backbone interact. energy: -1.053
local terms energy: -54.212728
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -13.033
flat angles C4'-P-C4' energy: -12.141
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -3.460
Dist. restrs. and SS energy: 8.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -237.100735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.498765 (E_RNA)
where:
Base-Base interactions energy: -153.328
where: short stacking energy: -64.409
Base-Backbone interact. energy: 0.253
local terms energy: -85.248039
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -17.656
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -213.227672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.227672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.829116 (E_RNA)
where:
Base-Base interactions energy: -135.991
where: short stacking energy: -60.962
Base-Backbone interact. energy: -0.382
local terms energy: -77.456068
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -14.018
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -221.092301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.092301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.365944 (E_RNA)
where:
Base-Base interactions energy: -141.512
where: short stacking energy: -62.614
Base-Backbone interact. energy: -0.116
local terms energy: -80.105583
where:
bonds (distance) C4'-P energy: -15.814
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -191.904597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.904597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.294182 (E_RNA)
where:
Base-Base interactions energy: -125.785
where: short stacking energy: -42.452
Base-Backbone interact. energy: 0.437
local terms energy: -67.946756
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -8.127
tors. eta vs tors. theta energy: -7.617
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: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -209.779352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.779352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.224008 (E_RNA)
where:
Base-Base interactions energy: -142.474
where: short stacking energy: -61.904
Base-Backbone interact. energy: -0.044
local terms energy: -67.706423
where:
bonds (distance) C4'-P energy: -12.684
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -150.377587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.377587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.993699 (E_RNA)
where:
Base-Base interactions energy: -108.348
where: short stacking energy: -50.078
Base-Backbone interact. energy: -0.603
local terms energy: -47.042593
where:
bonds (distance) C4'-P energy: -12.001
bonds (distance) P-C4' energy: -13.512
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -3.713
tors. eta vs tors. theta energy: -5.356
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -155.086615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.907338 (E_RNA)
where:
Base-Base interactions energy: -96.367
where: short stacking energy: -44.318
Base-Backbone interact. energy: -0.261
local terms energy: -64.278417
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -13.301
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -10.668
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -128.362707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.546382 (E_RNA)
where:
Base-Base interactions energy: -77.720
where: short stacking energy: -32.723
Base-Backbone interact. energy: -0.912
local terms energy: -56.914507
where:
bonds (distance) C4'-P energy: -12.961
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -10.488
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -5.383
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: 1, replica: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -212.766165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.766165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.876781 (E_RNA)
where:
Base-Base interactions energy: -140.257
where: short stacking energy: -54.684
Base-Backbone interact. energy: -0.647
local terms energy: -72.100099
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -17.714
flat angles P-C4'-P energy: -7.968
tors. eta vs tors. theta energy: -13.367
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -233.071844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.071844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.144011 (E_RNA)
where:
Base-Base interactions energy: -157.157
where: short stacking energy: -70.444
Base-Backbone interact. energy: -0.038
local terms energy: -77.247494
where:
bonds (distance) C4'-P energy: -13.345
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -21.547
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -213.797256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.797256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.977067 (E_RNA)
where:
Base-Base interactions energy: -137.504
where: short stacking energy: -56.457
Base-Backbone interact. energy: -0.044
local terms energy: -76.683731
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -16.740
flat angles C4'-P-C4' energy: -17.204
flat angles P-C4'-P energy: -10.094
tors. eta vs tors. theta energy: -16.986
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -186.433693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.433693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.026416 (E_RNA)
where:
Base-Base interactions energy: -125.152
where: short stacking energy: -48.321
Base-Backbone interact. energy: -0.640
local terms energy: -62.234939
where:
bonds (distance) C4'-P energy: -9.669
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -7.282
tors. eta vs tors. theta energy: -11.889
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -206.431163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.761167 (E_RNA)
where:
Base-Base interactions energy: -134.229
where: short stacking energy: -52.452
Base-Backbone interact. energy: 0.091
local terms energy: -72.623017
where:
bonds (distance) C4'-P energy: -12.769
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -11.048
flat angles P-C4'-P energy: -11.283
tors. eta vs tors. theta energy: -20.489
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -153.189815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.189815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.557321 (E_RNA)
where:
Base-Base interactions energy: -100.107
where: short stacking energy: -38.925
Base-Backbone interact. energy: -1.169
local terms energy: -55.281004
where:
bonds (distance) C4'-P energy: -10.999
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -10.689
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: -7.032
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -162.232407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.232407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.120363 (E_RNA)
where:
Base-Base interactions energy: -104.256
where: short stacking energy: -34.943
Base-Backbone interact. energy: 0.168
local terms energy: -62.032022
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -9.425
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -8.220
Dist. restrs. and SS energy: 3.888 (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: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -132.923202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.923202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.292028 (E_RNA)
where:
Base-Base interactions energy: -79.193
where: short stacking energy: -33.470
Base-Backbone interact. energy: 2.570
local terms energy: -63.668830
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -13.508
flat angles C4'-P-C4' energy: -13.142
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -8.535
Dist. restrs. and SS energy: 7.369 (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: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -214.533166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.533166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.655470 (E_RNA)
where:
Base-Base interactions energy: -141.154
where: short stacking energy: -54.435
Base-Backbone interact. energy: 0.236
local terms energy: -73.736828
where:
bonds (distance) C4'-P energy: -13.321
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -13.874
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -12.979
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -232.297285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.649124 (E_RNA)
where:
Base-Base interactions energy: -151.508
where: short stacking energy: -70.198
Base-Backbone interact. energy: -0.139
local terms energy: -82.743744
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -18.477
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -206.264905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.543391 (E_RNA)
where:
Base-Base interactions energy: -136.072
where: short stacking energy: -59.880
Base-Backbone interact. energy: -0.839
local terms energy: -69.631808
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -12.398
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -17.812
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -192.696564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.053075 (E_RNA)
where:
Base-Base interactions energy: -123.984
where: short stacking energy: -48.352
Base-Backbone interact. energy: -0.494
local terms energy: -69.341849
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -16.902
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -11.691
tors. eta vs tors. theta energy: -9.612
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -197.834950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.834950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.521588 (E_RNA)
where:
Base-Base interactions energy: -130.424
where: short stacking energy: -51.625
Base-Backbone interact. energy: -0.533
local terms energy: -67.564059
where:
bonds (distance) C4'-P energy: -12.682
bonds (distance) P-C4' energy: -10.681
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -16.800
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -148.162338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.162338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.740146 (E_RNA)
where:
Base-Base interactions energy: -100.848
where: short stacking energy: -33.263
Base-Backbone interact. energy: -0.258
local terms energy: -49.634892
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -7.005
flat angles P-C4'-P energy: -3.551
tors. eta vs tors. theta energy: -4.898
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: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -145.995798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.995798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.830318 (E_RNA)
where:
Base-Base interactions energy: -99.714
where: short stacking energy: -40.137
Base-Backbone interact. energy: -0.556
local terms energy: -52.784035
where:
bonds (distance) C4'-P energy: -13.249
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -0.474
tors. eta vs tors. theta energy: -7.598
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -123.809221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.809221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.496193 (E_RNA)
where:
Base-Base interactions energy: -87.299
where: short stacking energy: -29.617
Base-Backbone interact. energy: -0.295
local terms energy: -43.863764
where:
bonds (distance) C4'-P energy: -13.035
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -3.107
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -2.567
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -235.096777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.096777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.238325 (E_RNA)
where:
Base-Base interactions energy: -152.692
where: short stacking energy: -64.126
Base-Backbone interact. energy: -0.203
local terms energy: -82.343556
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -16.167
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -20.060
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -217.093149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.188047 (E_RNA)
where:
Base-Base interactions energy: -140.759
where: short stacking energy: -51.922
Base-Backbone interact. energy: -0.309
local terms energy: -76.119981
where:
bonds (distance) C4'-P energy: -14.407
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -11.232
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -209.710530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.710530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.303590 (E_RNA)
where:
Base-Base interactions energy: -139.906
where: short stacking energy: -56.715
Base-Backbone interact. energy: -0.167
local terms energy: -70.231293
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -12.754
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -15.423
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -199.123842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.123842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.669985 (E_RNA)
where:
Base-Base interactions energy: -133.537
where: short stacking energy: -51.504
Base-Backbone interact. energy: -0.963
local terms energy: -66.170599
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -13.811
flat angles C4'-P-C4' energy: -18.550
flat angles P-C4'-P energy: -8.646
tors. eta vs tors. theta energy: -12.422
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: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -188.889361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.146075 (E_RNA)
where:
Base-Base interactions energy: -121.836
where: short stacking energy: -48.067
Base-Backbone interact. energy: -0.160
local terms energy: -67.149460
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -14.068
flat angles C4'-P-C4' energy: -15.632
flat angles P-C4'-P energy: -5.082
tors. eta vs tors. theta energy: -14.187
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: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -138.955682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.955682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.526233 (E_RNA)
where:
Base-Base interactions energy: -83.666
where: short stacking energy: -33.958
Base-Backbone interact. energy: -0.356
local terms energy: -60.504182
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -12.815
flat angles C4'-P-C4' energy: -10.808
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -5.559
Dist. restrs. and SS energy: 5.571 (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: 1
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -143.853940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.853940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.058625 (E_RNA)
where:
Base-Base interactions energy: -96.649
where: short stacking energy: -39.500
Base-Backbone interact. energy: -0.068
local terms energy: -52.744435
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -13.520
flat angles P-C4'-P energy: 0.491
tors. eta vs tors. theta energy: -8.054
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -144.270631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.270631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.517843 (E_RNA)
where:
Base-Base interactions energy: -106.592
where: short stacking energy: -41.168
Base-Backbone interact. energy: 2.244
local terms energy: -48.059011
where:
bonds (distance) C4'-P energy: -9.361
bonds (distance) P-C4' energy: -9.606
flat angles C4'-P-C4' energy: -10.443
flat angles P-C4'-P energy: -8.317
tors. eta vs tors. theta energy: -10.332
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.889 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -244.843132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.843132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.233332 (E_RNA)
where:
Base-Base interactions energy: -159.048
where: short stacking energy: -67.242
Base-Backbone interact. energy: -0.333
local terms energy: -85.852199
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -17.401
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: 2, replica: 8
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -218.272435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.272435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.448522 (E_RNA)
where:
Base-Base interactions energy: -143.299
where: short stacking energy: -65.119
Base-Backbone interact. energy: -0.181
local terms energy: -74.968821
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -7.967
tors. eta vs tors. theta energy: -17.007
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -220.377138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.656669 (E_RNA)
where:
Base-Base interactions energy: -144.709
where: short stacking energy: -54.925
Base-Backbone interact. energy: -0.615
local terms energy: -75.332597
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -14.854
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -11.362
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: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -187.676411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.676411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.233602 (E_RNA)
where:
Base-Base interactions energy: -120.685
where: short stacking energy: -47.091
Base-Backbone interact. energy: -0.346
local terms energy: -67.202658
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -17.083
flat angles P-C4'-P energy: -6.190
tors. eta vs tors. theta energy: -12.546
Dist. restrs. and SS energy: 0.557 (S_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: 445
Temperature: 1.157143
Total energy: -206.466300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.466300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.785913 (E_RNA)
where:
Base-Base interactions energy: -133.811
where: short stacking energy: -54.302
Base-Backbone interact. energy: -0.647
local terms energy: -72.328367
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -10.210
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -125.651216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.651216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.018210 (E_RNA)
where:
Base-Base interactions energy: -77.866
where: short stacking energy: -22.826
Base-Backbone interact. energy: -0.196
local terms energy: -55.399839
where:
bonds (distance) C4'-P energy: -14.228
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -11.720
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -2.657
Dist. restrs. and SS energy: 7.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -137.879977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.879977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.716729 (E_RNA)
where:
Base-Base interactions energy: -87.086
where: short stacking energy: -22.548
Base-Backbone interact. energy: -0.866
local terms energy: -52.765171
where:
bonds (distance) C4'-P energy: -13.491
bonds (distance) P-C4' energy: -11.678
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -4.423
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: 8, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -127.548566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.548566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.184391 (E_RNA)
where:
Base-Base interactions energy: -75.716
where: short stacking energy: -23.140
Base-Backbone interact. energy: -0.596
local terms energy: -54.294829
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -12.402
flat angles C4'-P-C4' energy: -9.933
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -8.959
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -228.768335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.157790 (E_RNA)
where:
Base-Base interactions energy: -151.776
where: short stacking energy: -63.873
Base-Backbone interact. energy: 2.092
local terms energy: -79.494569
where:
bonds (distance) C4'-P energy: -11.012
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -18.631
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -205.215257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.215257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.527871 (E_RNA)
where:
Base-Base interactions energy: -133.189
where: short stacking energy: -56.347
Base-Backbone interact. energy: 0.832
local terms energy: -73.170201
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -12.289
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -211.568468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.568468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.080399 (E_RNA)
where:
Base-Base interactions energy: -143.385
where: short stacking energy: -56.523
Base-Backbone interact. energy: -0.820
local terms energy: -67.875056
where:
bonds (distance) C4'-P energy: -11.168
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -10.169
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -175.655495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.655495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.370339 (E_RNA)
where:
Base-Base interactions energy: -120.607
where: short stacking energy: -47.758
Base-Backbone interact. energy: -0.066
local terms energy: -56.696719
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -3.402
tors. eta vs tors. theta energy: -8.528
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -194.126752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.723950 (E_RNA)
where:
Base-Base interactions energy: -121.555
where: short stacking energy: -49.854
Base-Backbone interact. energy: 0.116
local terms energy: -73.671686
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -15.990
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -13.868
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -130.013143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.013143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.408337 (E_RNA)
where:
Base-Base interactions energy: -84.016
where: short stacking energy: -34.123
Base-Backbone interact. energy: 1.574
local terms energy: -58.897943
where:
bonds (distance) C4'-P energy: -15.140
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -14.969
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -1.261
Dist. restrs. and SS energy: 10.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -132.060008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.327683 (E_RNA)
where:
Base-Base interactions energy: -78.425
where: short stacking energy: -34.564
Base-Backbone interact. energy: -0.446
local terms energy: -56.457081
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -15.639
flat angles C4'-P-C4' energy: -12.647
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -5.338
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -136.565631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.565631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.005452 (E_RNA)
where:
Base-Base interactions energy: -91.248
where: short stacking energy: -23.819
Base-Backbone interact. energy: -0.220
local terms energy: -45.537603
where:
bonds (distance) C4'-P energy: -11.496
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -7.789
flat angles P-C4'-P energy: -6.316
tors. eta vs tors. theta energy: -2.637
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: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -218.853167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.853167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.918800 (E_RNA)
where:
Base-Base interactions energy: -145.299
where: short stacking energy: -57.440
Base-Backbone interact. energy: -0.166
local terms energy: -73.832266
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -15.901
flat angles C4'-P-C4' energy: -13.424
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -15.732
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -207.361001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.572801 (E_RNA)
where:
Base-Base interactions energy: -139.740
where: short stacking energy: -55.377
Base-Backbone interact. energy: -0.036
local terms energy: -67.797692
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -11.268
flat angles P-C4'-P energy: -9.471
tors. eta vs tors. theta energy: -13.359
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -200.244068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.244068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.740119 (E_RNA)
where:
Base-Base interactions energy: -131.134
where: short stacking energy: -56.375
Base-Backbone interact. energy: -0.052
local terms energy: -69.554266
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -8.359
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -13.508
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: 447
Temperature: 1.092857
Total energy: -188.919919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.919919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.305200 (E_RNA)
where:
Base-Base interactions energy: -122.461
where: short stacking energy: -47.386
Base-Backbone interact. energy: -0.794
local terms energy: -67.049775
where:
bonds (distance) C4'-P energy: -11.082
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -12.382
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: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -167.938827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.938827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.263470 (E_RNA)
where:
Base-Base interactions energy: -110.633
where: short stacking energy: -43.340
Base-Backbone interact. energy: -0.048
local terms energy: -60.582217
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -15.207
flat angles C4'-P-C4' energy: -11.983
flat angles P-C4'-P energy: -7.828
tors. eta vs tors. theta energy: -11.641
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -154.370904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.370904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.678248 (E_RNA)
where:
Base-Base interactions energy: -97.613
where: short stacking energy: -43.250
Base-Backbone interact. energy: -1.083
local terms energy: -59.982413
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -10.638
flat angles C4'-P-C4' energy: -12.809
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -8.506
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -103.715057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.715057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.277786 (E_RNA)
where:
Base-Base interactions energy: -69.173
where: short stacking energy: -23.036
Base-Backbone interact. energy: -0.783
local terms energy: -43.321641
where:
bonds (distance) C4'-P energy: -13.294
bonds (distance) P-C4' energy: -13.941
flat angles C4'-P-C4' energy: -11.698
flat angles P-C4'-P energy: -2.380
tors. eta vs tors. theta energy: -2.008
Dist. restrs. and SS energy: 9.563 (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: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -150.597949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.597949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.619453 (E_RNA)
where:
Base-Base interactions energy: -109.755
where: short stacking energy: -33.637
Base-Backbone interact. energy: 0.016
local terms energy: -41.880658
where:
bonds (distance) C4'-P energy: -9.769
bonds (distance) P-C4' energy: -11.038
flat angles C4'-P-C4' energy: -10.386
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -4.014
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -217.798698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.798698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.904662 (E_RNA)
where:
Base-Base interactions energy: -138.065
where: short stacking energy: -52.275
Base-Backbone interact. energy: -0.103
local terms energy: -79.736593
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -20.005
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -13.788
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -215.091053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.091053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.436689 (E_RNA)
where:
Base-Base interactions energy: -135.002
where: short stacking energy: -54.117
Base-Backbone interact. energy: -0.678
local terms energy: -79.756574
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -14.191
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -201.123702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.123702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.384402 (E_RNA)
where:
Base-Base interactions energy: -130.585
where: short stacking energy: -49.778
Base-Backbone interact. energy: -1.074
local terms energy: -69.725142
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -12.282
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -13.908
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: 4, replica: 3
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -203.458281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.458281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.537110 (E_RNA)
where:
Base-Base interactions energy: -129.893
where: short stacking energy: -51.693
Base-Backbone interact. energy: -0.328
local terms energy: -75.713179
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -13.050
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -190.370090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.985836 (E_RNA)
where:
Base-Base interactions energy: -114.226
where: short stacking energy: -46.335
Base-Backbone interact. energy: -0.192
local terms energy: -77.611153
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -21.462
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -11.826
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -117.816283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.816283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.605853 (E_RNA)
where:
Base-Base interactions energy: -71.308
where: short stacking energy: -30.724
Base-Backbone interact. energy: -1.467
local terms energy: -52.830773
where:
bonds (distance) C4'-P energy: -12.360
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -10.763
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -5.810
Dist. restrs. and SS energy: 7.790 (S_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: 448
Temperature: 1.285714
Total energy: -154.820455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.820455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.725872 (E_RNA)
where:
Base-Base interactions energy: -107.778
where: short stacking energy: -40.842
Base-Backbone interact. energy: 0.397
local terms energy: -49.345608
where:
bonds (distance) C4'-P energy: -14.092
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -5.185
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: 8, replica: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -115.798436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.185908 (E_RNA)
where:
Base-Base interactions energy: -76.315
where: short stacking energy: -27.047
Base-Backbone interact. energy: 1.897
local terms energy: -51.767348
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -10.899
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -8.394
tors. eta vs tors. theta energy: 1.329
Dist. restrs. and SS energy: 10.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -229.264653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.313660 (E_RNA)
where:
Base-Base interactions energy: -148.251
where: short stacking energy: -62.908
Base-Backbone interact. energy: -0.103
local terms energy: -80.983530
where:
bonds (distance) C4'-P energy: -18.683
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -16.531
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -19.046
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -224.533692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.533692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.545155 (E_RNA)
where:
Base-Base interactions energy: -143.782
where: short stacking energy: -55.581
Base-Backbone interact. energy: -0.586
local terms energy: -80.177197
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -14.962
flat angles C4'-P-C4' energy: -19.139
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -15.666
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -200.363042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.363042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.469537 (E_RNA)
where:
Base-Base interactions energy: -136.029
where: short stacking energy: -55.101
Base-Backbone interact. energy: -0.439
local terms energy: -65.001153
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -7.916
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -14.749
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: 4, replica: 6
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -183.938540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.938540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.234535 (E_RNA)
where:
Base-Base interactions energy: -122.914
where: short stacking energy: -45.591
Base-Backbone interact. energy: -0.076
local terms energy: -63.094336
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -11.826
flat angles P-C4'-P energy: -7.140
tors. eta vs tors. theta energy: -12.616
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -182.178345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.368880 (E_RNA)
where:
Base-Base interactions energy: -124.927
where: short stacking energy: -40.717
Base-Backbone interact. energy: -0.423
local terms energy: -57.640856
where:
bonds (distance) C4'-P energy: -10.754
bonds (distance) P-C4' energy: -12.290
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -6.859
tors. eta vs tors. theta energy: -11.969
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -165.750023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.750023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.511726 (E_RNA)
where:
Base-Base interactions energy: -107.379
where: short stacking energy: -39.592
Base-Backbone interact. energy: -0.871
local terms energy: -61.262483
where:
bonds (distance) C4'-P energy: -13.466
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -19.487
flat angles P-C4'-P energy: -6.700
tors. eta vs tors. theta energy: -3.826
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -129.435232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.471506 (E_RNA)
where:
Base-Base interactions energy: -71.753
where: short stacking energy: -25.685
Base-Backbone interact. energy: 2.956
local terms energy: -65.674497
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -15.369
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -7.062
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: 8, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -136.556066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.071387 (E_RNA)
where:
Base-Base interactions energy: -85.883
where: short stacking energy: -31.189
Base-Backbone interact. energy: 0.322
local terms energy: -53.510534
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -13.790
flat angles C4'-P-C4' energy: -9.725
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -4.872
Dist. restrs. and SS energy: 2.515 (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: 4
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -212.949078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.949078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.241388 (E_RNA)
where:
Base-Base interactions energy: -132.267
where: short stacking energy: -50.722
Base-Backbone interact. energy: -0.323
local terms energy: -80.651275
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -15.660
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -219.283602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.283602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.944723 (E_RNA)
where:
Base-Base interactions energy: -143.773
where: short stacking energy: -62.802
Base-Backbone interact. energy: -0.027
local terms energy: -76.451824
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -17.698
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -194.511825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.511825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.933511 (E_RNA)
where:
Base-Base interactions energy: -119.632
where: short stacking energy: -43.993
Base-Backbone interact. energy: -0.218
local terms energy: -75.083293
where:
bonds (distance) C4'-P energy: -18.729
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -7.286
tors. eta vs tors. theta energy: -15.540
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -198.903303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.903303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.874480 (E_RNA)
where:
Base-Base interactions energy: -136.221
where: short stacking energy: -46.049
Base-Backbone interact. energy: 0.422
local terms energy: -64.076105
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -4.902
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -15.518
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: 5, replica: 3
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -179.821130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.821130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.452204 (E_RNA)
where:
Base-Base interactions energy: -121.522
where: short stacking energy: -51.022
Base-Backbone interact. energy: -0.432
local terms energy: -64.411665
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -11.743
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -8.749
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.914 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -148.930180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.172209 (E_RNA)
where:
Base-Base interactions energy: -92.824
where: short stacking energy: -34.345
Base-Backbone interact. energy: 1.636
local terms energy: -62.983509
where:
bonds (distance) C4'-P energy: -11.270
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -7.426
Dist. restrs. and SS energy: 5.242 (S_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: 450
Temperature: 1.285714
Total energy: -154.384513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.384513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.681260 (E_RNA)
where:
Base-Base interactions energy: -100.364
where: short stacking energy: -47.022
Base-Backbone interact. energy: 0.857
local terms energy: -58.174268
where:
bonds (distance) C4'-P energy: -10.520
bonds (distance) P-C4' energy: -8.210
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -15.570
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -129.849456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.849456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.727618 (E_RNA)
where:
Base-Base interactions energy: -90.825
where: short stacking energy: -32.976
Base-Backbone interact. energy: -0.937
local terms energy: -47.965092
where:
bonds (distance) C4'-P energy: -9.734
bonds (distance) P-C4' energy: -14.662
flat angles C4'-P-C4' energy: -10.061
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -3.982
Dist. restrs. and SS energy: 9.878 (S_DIST_RNA)
chem. 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: -226.130795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.130795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.562115 (E_RNA)
where:
Base-Base interactions energy: -145.408
where: short stacking energy: -62.292
Base-Backbone interact. energy: 0.070
local terms energy: -81.223944
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -17.152
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -225.157297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.157297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.383955 (E_RNA)
where:
Base-Base interactions energy: -141.517
where: short stacking energy: -63.880
Base-Backbone interact. energy: -0.100
local terms energy: -84.024014
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -19.026
flat angles P-C4'-P energy: -10.045
tors. eta vs tors. theta energy: -18.697
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -177.495615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.923414 (E_RNA)
where:
Base-Base interactions energy: -115.907
where: short stacking energy: -57.460
Base-Backbone interact. energy: 0.127
local terms energy: -64.143589
where:
bonds (distance) C4'-P energy: -10.431
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -10.140
flat angles P-C4'-P energy: -9.678
tors. eta vs tors. theta energy: -12.814
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -186.719083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.719083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.204122 (E_RNA)
where:
Base-Base interactions energy: -131.359
where: short stacking energy: -54.369
Base-Backbone interact. energy: -0.522
local terms energy: -61.944149
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -11.385
flat angles P-C4'-P energy: -9.006
tors. eta vs tors. theta energy: -7.498
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.621 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -202.095889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.095889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.302667 (E_RNA)
where:
Base-Base interactions energy: -134.654
where: short stacking energy: -59.576
Base-Backbone interact. energy: -0.124
local terms energy: -67.524401
where:
bonds (distance) C4'-P energy: -12.485
bonds (distance) P-C4' energy: -10.268
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -15.081
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -161.028166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.611012 (E_RNA)
where:
Base-Base interactions energy: -97.945
where: short stacking energy: -36.359
Base-Backbone interact. energy: 0.091
local terms energy: -65.757848
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -10.382
flat angles C4'-P-C4' energy: -12.514
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -13.697
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -157.177803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.177803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.936876 (E_RNA)
where:
Base-Base interactions energy: -99.282
where: short stacking energy: -36.500
Base-Backbone interact. energy: 1.504
local terms energy: -62.158936
where:
bonds (distance) C4'-P energy: -11.210
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -6.218
tors. eta vs tors. theta energy: -9.549
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -125.896719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.896719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.224919 (E_RNA)
where:
Base-Base interactions energy: -91.194
where: short stacking energy: -27.174
Base-Backbone interact. energy: -1.592
local terms energy: -39.007645
where:
bonds (distance) C4'-P energy: -8.137
bonds (distance) P-C4' energy: -10.128
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -3.616
tors. eta vs tors. theta energy: -4.242
Dist. restrs. and SS energy: 5.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -232.693351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.693351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.790522 (E_RNA)
where:
Base-Base interactions energy: -155.599
where: short stacking energy: -70.164
Base-Backbone interact. energy: -0.041
local terms energy: -77.151177
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -17.318
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -224.141237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.141237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.436340 (E_RNA)
where:
Base-Base interactions energy: -149.353
where: short stacking energy: -61.081
Base-Backbone interact. energy: 0.221
local terms energy: -75.304502
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -11.626
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -200.060383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.060383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.189738 (E_RNA)
where:
Base-Base interactions energy: -130.863
where: short stacking energy: -56.091
Base-Backbone interact. energy: -0.393
local terms energy: -70.199053
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -21.018
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -8.832
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -190.486748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.486748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.687164 (E_RNA)
where:
Base-Base interactions energy: -117.092
where: short stacking energy: -46.367
Base-Backbone interact. energy: -0.095
local terms energy: -74.753075
where:
bonds (distance) C4'-P energy: -12.396
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -13.767
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -16.885
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -194.363647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.363647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.443657 (E_RNA)
where:
Base-Base interactions energy: -137.579
where: short stacking energy: -51.512
Base-Backbone interact. energy: 1.251
local terms energy: -59.116020
where:
bonds (distance) C4'-P energy: -8.966
bonds (distance) P-C4' energy: -13.243
flat angles C4'-P-C4' energy: -14.395
flat angles P-C4'-P energy: -9.006
tors. eta vs tors. theta energy: -13.506
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: 1
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -137.808612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.808612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.001952 (E_RNA)
where:
Base-Base interactions energy: -95.492
where: short stacking energy: -37.291
Base-Backbone interact. energy: -0.395
local terms energy: -44.114743
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -13.791
flat angles C4'-P-C4' energy: -10.349
flat angles P-C4'-P energy: 0.235
tors. eta vs tors. theta energy: -6.339
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: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -150.416491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.416491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.386719 (E_RNA)
where:
Base-Base interactions energy: -93.804
where: short stacking energy: -32.318
Base-Backbone interact. energy: -0.131
local terms energy: -61.451719
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -12.130
flat angles P-C4'-P energy: -6.423
tors. eta vs tors. theta energy: -9.047
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -130.875567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.875567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.813605 (E_RNA)
where:
Base-Base interactions energy: -80.903
where: short stacking energy: -27.505
Base-Backbone interact. energy: -0.917
local terms energy: -51.877262
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -7.872
flat angles C4'-P-C4' energy: -10.200
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -4.516
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -226.058236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.058236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.520025 (E_RNA)
where:
Base-Base interactions energy: -152.303
where: short stacking energy: -71.151
Base-Backbone interact. energy: -0.036
local terms energy: -74.181391
where:
bonds (distance) C4'-P energy: -13.217
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -15.991
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -216.502672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.047671 (E_RNA)
where:
Base-Base interactions energy: -142.972
where: short stacking energy: -60.993
Base-Backbone interact. energy: -1.270
local terms energy: -72.805999
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -13.763
flat angles C4'-P-C4' energy: -13.998
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -16.068
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -194.704090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.704090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.797717 (E_RNA)
where:
Base-Base interactions energy: -125.487
where: short stacking energy: -48.180
Base-Backbone interact. energy: -0.634
local terms energy: -70.840698
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -9.895
tors. eta vs tors. theta energy: -10.649
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -181.234091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.234091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.969183 (E_RNA)
where:
Base-Base interactions energy: -117.640
where: short stacking energy: -37.582
Base-Backbone interact. energy: -0.094
local terms energy: -66.603051
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -12.706
flat angles C4'-P-C4' energy: -16.855
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -10.766
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -188.869760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.869760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.405715 (E_RNA)
where:
Base-Base interactions energy: -128.444
where: short stacking energy: -47.092
Base-Backbone interact. energy: -0.194
local terms energy: -60.767856
where:
bonds (distance) C4'-P energy: -11.615
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -12.897
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -136.591805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.465480 (E_RNA)
where:
Base-Base interactions energy: -91.045
where: short stacking energy: -36.346
Base-Backbone interact. energy: -1.763
local terms energy: -54.657787
where:
bonds (distance) C4'-P energy: -8.525
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -7.195
tors. eta vs tors. theta energy: -10.575
Dist. restrs. and SS energy: 10.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -117.486874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.486874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.164947 (E_RNA)
where:
Base-Base interactions energy: -66.622
where: short stacking energy: -18.342
Base-Backbone interact. energy: -0.135
local terms energy: -57.209656
where:
bonds (distance) C4'-P energy: -16.331
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -11.710
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -1.210
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -113.755790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.755790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.748063 (E_RNA)
where:
Base-Base interactions energy: -80.251
where: short stacking energy: -30.740
Base-Backbone interact. energy: -0.359
local terms energy: -46.138139
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -15.526
flat angles P-C4'-P energy: -4.380
tors. eta vs tors. theta energy: 2.707
Dist. restrs. and SS energy: 12.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -219.243502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.294363 (E_RNA)
where:
Base-Base interactions energy: -142.466
where: short stacking energy: -52.289
Base-Backbone interact. energy: -1.287
local terms energy: -75.541606
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -15.617
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -223.812549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.812549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.094668 (E_RNA)
where:
Base-Base interactions energy: -154.234
where: short stacking energy: -68.852
Base-Backbone interact. energy: -0.087
local terms energy: -69.773903
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -14.126
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -15.852
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -198.387150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.387150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.855511 (E_RNA)
where:
Base-Base interactions energy: -130.902
where: short stacking energy: -53.647
Base-Backbone interact. energy: -0.851
local terms energy: -68.391437
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -13.262
flat angles P-C4'-P energy: -10.964
tors. eta vs tors. theta energy: -11.983
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -170.605996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.063703 (E_RNA)
where:
Base-Base interactions energy: -110.967
where: short stacking energy: -44.697
Base-Backbone interact. energy: -0.032
local terms energy: -61.557244
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -5.430
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -204.691012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.691012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.966388 (E_RNA)
where:
Base-Base interactions energy: -140.901
where: short stacking energy: -57.145
Base-Backbone interact. energy: -0.202
local terms energy: -63.863107
where:
bonds (distance) C4'-P energy: -6.101
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -14.846
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: 6, replica: 7
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -148.102101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.102101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.808968 (E_RNA)
where:
Base-Base interactions energy: -97.325
where: short stacking energy: -29.314
Base-Backbone interact. energy: -2.963
local terms energy: -51.520509
where:
bonds (distance) C4'-P energy: -8.918
bonds (distance) P-C4' energy: -14.335
flat angles C4'-P-C4' energy: -13.155
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -6.371
Dist. restrs. and SS energy: 3.707 (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: 1
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -120.463066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.463066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.592945 (E_RNA)
where:
Base-Base interactions energy: -79.830
where: short stacking energy: -26.036
Base-Backbone interact. energy: -1.325
local terms energy: -47.437064
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -7.189
flat angles C4'-P-C4' energy: -10.598
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -0.152
Dist. restrs. and SS energy: 8.130 (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: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -119.735379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.882811 (E_RNA)
where:
Base-Base interactions energy: -73.979
where: short stacking energy: -27.971
Base-Backbone interact. energy: -0.631
local terms energy: -49.273258
where:
bonds (distance) C4'-P energy: -6.363
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: -4.636
Dist. restrs. and SS energy: 4.147 (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: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -226.231157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.231157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.401091 (E_RNA)
where:
Base-Base interactions energy: -148.058
where: short stacking energy: -56.728
Base-Backbone interact. energy: -0.950
local terms energy: -77.392861
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -11.712
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -220.143718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.193902 (E_RNA)
where:
Base-Base interactions energy: -143.624
where: short stacking energy: -55.145
Base-Backbone interact. energy: -0.009
local terms energy: -76.740219
where:
bonds (distance) C4'-P energy: -13.812
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -13.671
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -198.896751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.896751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.921759 (E_RNA)
where:
Base-Base interactions energy: -134.480
where: short stacking energy: -56.720
Base-Backbone interact. energy: 0.466
local terms energy: -66.015044
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -11.408
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: -14.909
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -202.443644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.443644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.726647 (E_RNA)
where:
Base-Base interactions energy: -129.769
where: short stacking energy: -51.752
Base-Backbone interact. energy: 0.177
local terms energy: -73.134138
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -18.307
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -13.772
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: 6
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -178.462620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.462620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.875898 (E_RNA)
where:
Base-Base interactions energy: -119.490
where: short stacking energy: -44.894
Base-Backbone interact. energy: 3.234
local terms energy: -64.007034
where:
bonds (distance) C4'-P energy: -16.642
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -14.622
flat angles P-C4'-P energy: -3.128
tors. eta vs tors. theta energy: -12.112
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -153.658304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.473679 (E_RNA)
where:
Base-Base interactions energy: -107.076
where: short stacking energy: -44.625
Base-Backbone interact. energy: 6.394
local terms energy: -59.895918
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -12.816
flat angles C4'-P-C4' energy: -5.682
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -10.926
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -124.678501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.678501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.365080 (E_RNA)
where:
Base-Base interactions energy: -73.096
where: short stacking energy: -29.890
Base-Backbone interact. energy: 3.411
local terms energy: -61.680371
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -3.884
Dist. restrs. and SS energy: 6.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -119.803368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.327171 (E_RNA)
where:
Base-Base interactions energy: -79.342
where: short stacking energy: -31.248
Base-Backbone interact. energy: 1.633
local terms energy: -45.618700
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -13.838
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -1.716
tors. eta vs tors. theta energy: 0.046
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -212.273019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.273019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.577858 (E_RNA)
where:
Base-Base interactions energy: -143.463
where: short stacking energy: -59.282
Base-Backbone interact. energy: -0.010
local terms energy: -69.104552
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -13.584
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -8.016
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -219.547511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.547511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.789228 (E_RNA)
where:
Base-Base interactions energy: -149.944
where: short stacking energy: -53.217
Base-Backbone interact. energy: -0.496
local terms energy: -69.348910
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -10.802
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -11.995
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -200.628291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.628291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.001074 (E_RNA)
where:
Base-Base interactions energy: -128.499
where: short stacking energy: -46.780
Base-Backbone interact. energy: -0.721
local terms energy: -71.781481
where:
bonds (distance) C4'-P energy: -13.052
bonds (distance) P-C4' energy: -11.447
flat angles C4'-P-C4' energy: -20.260
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -10.617
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -178.733934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.353613 (E_RNA)
where:
Base-Base interactions energy: -125.157
where: short stacking energy: -44.606
Base-Backbone interact. energy: -0.423
local terms energy: -53.773900
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -10.676
flat angles C4'-P-C4' energy: -12.672
flat angles P-C4'-P energy: -10.324
tors. eta vs tors. theta energy: -7.756
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: 5, replica: 7
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -151.064071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.064071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.487942 (E_RNA)
where:
Base-Base interactions energy: -98.825
where: short stacking energy: -43.077
Base-Backbone interact. energy: -0.445
local terms energy: -61.868367
where:
bonds (distance) C4'-P energy: -10.517
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -13.371
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -9.082
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -177.226935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.226935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.008687 (E_RNA)
where:
Base-Base interactions energy: -128.174
where: short stacking energy: -48.248
Base-Backbone interact. energy: -0.211
local terms energy: -49.622773
where:
bonds (distance) C4'-P energy: -11.170
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -5.398
flat angles P-C4'-P energy: -3.825
tors. eta vs tors. theta energy: -10.966
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: 7, replica: 2
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -148.985016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.985016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.052365 (E_RNA)
where:
Base-Base interactions energy: -93.087
where: short stacking energy: -33.109
Base-Backbone interact. energy: -0.783
local terms energy: -60.182224
where:
bonds (distance) C4'-P energy: -10.903
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -12.173
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -6.396
Dist. restrs. and SS energy: 5.067 (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: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -137.573745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.099702 (E_RNA)
where:
Base-Base interactions energy: -95.350
where: short stacking energy: -34.738
Base-Backbone interact. energy: -0.301
local terms energy: -44.696268
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -12.867
flat angles C4'-P-C4' energy: -8.618
flat angles P-C4'-P energy: -6.202
tors. eta vs tors. theta energy: 0.915
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -220.585848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.585848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.798895 (E_RNA)
where:
Base-Base interactions energy: -142.180
where: short stacking energy: -61.039
Base-Backbone interact. energy: -0.334
local terms energy: -78.284953
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -18.838
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -16.089
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -213.573078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.573078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.135489 (E_RNA)
where:
Base-Base interactions energy: -138.447
where: short stacking energy: -53.881
Base-Backbone interact. energy: 0.037
local terms energy: -76.725843
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -12.774
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -15.393
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: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -210.739453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.739453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.938742 (E_RNA)
where:
Base-Base interactions energy: -138.004
where: short stacking energy: -57.497
Base-Backbone interact. energy: -0.532
local terms energy: -72.680184
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -18.841
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -189.714508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.004927 (E_RNA)
where:
Base-Base interactions energy: -126.228
where: short stacking energy: -48.281
Base-Backbone interact. energy: 0.863
local terms energy: -64.639947
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -9.828
flat angles C4'-P-C4' energy: -11.840
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -10.571
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -163.264983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.667298 (E_RNA)
where:
Base-Base interactions energy: -102.136
where: short stacking energy: -46.118
Base-Backbone interact. energy: -0.886
local terms energy: -66.076698
where:
bonds (distance) C4'-P energy: -9.674
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -12.909
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: -13.523
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -151.405968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.920170 (E_RNA)
where:
Base-Base interactions energy: -107.677
where: short stacking energy: -29.831
Base-Backbone interact. energy: -0.300
local terms energy: -43.942818
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -7.614
flat angles C4'-P-C4' energy: -7.383
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -5.666
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -152.464562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.464562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.222250 (E_RNA)
where:
Base-Base interactions energy: -97.120
where: short stacking energy: -39.607
Base-Backbone interact. energy: -0.708
local terms energy: -58.394005
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -14.820
flat angles C4'-P-C4' energy: -11.188
flat angles P-C4'-P energy: -7.863
tors. eta vs tors. theta energy: -9.140
Dist. restrs. and SS energy: 3.758 (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: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -121.340311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.910674 (E_RNA)
where:
Base-Base interactions energy: -75.080
where: short stacking energy: -33.154
Base-Backbone interact. energy: -0.207
local terms energy: -50.013591
where:
bonds (distance) C4'-P energy: -13.036
bonds (distance) P-C4' energy: -11.797
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -3.497
tors. eta vs tors. theta energy: -7.984
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -224.859374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.859374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.001445 (E_RNA)
where:
Base-Base interactions energy: -147.041
where: short stacking energy: -55.705
Base-Backbone interact. energy: -0.750
local terms energy: -77.210299
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -7.809
tors. eta vs tors. theta energy: -13.984
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -218.336163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.336163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.658326 (E_RNA)
where:
Base-Base interactions energy: -148.578
where: short stacking energy: -63.615
Base-Backbone interact. energy: -0.329
local terms energy: -71.436162
where:
bonds (distance) C4'-P energy: -17.201
bonds (distance) P-C4' energy: -13.156
flat angles C4'-P-C4' energy: -12.697
flat angles P-C4'-P energy: -11.602
tors. eta vs tors. theta energy: -16.780
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -206.253875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.253875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.628489 (E_RNA)
where:
Base-Base interactions energy: -132.394
where: short stacking energy: -54.324
Base-Backbone interact. energy: -0.489
local terms energy: -74.640883
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -14.851
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -181.842334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.842334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.238612 (E_RNA)
where:
Base-Base interactions energy: -122.071
where: short stacking energy: -35.479
Base-Backbone interact. energy: -0.263
local terms energy: -60.903938
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -8.088
tors. eta vs tors. theta energy: -7.438
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: 2
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -173.096285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.523339 (E_RNA)
where:
Base-Base interactions energy: -114.662
where: short stacking energy: -37.830
Base-Backbone interact. energy: -0.284
local terms energy: -58.576931
where:
bonds (distance) C4'-P energy: -10.220
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -10.085
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -6.807
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -137.453617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.453617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.346038 (E_RNA)
where:
Base-Base interactions energy: -82.038
where: short stacking energy: -32.568
Base-Backbone interact. energy: -0.478
local terms energy: -63.830011
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -8.829
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -14.716
Dist. restrs. and SS energy: 8.892 (S_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: 458
Temperature: 1.285714
Total energy: -148.902646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.508688 (E_RNA)
where:
Base-Base interactions energy: -92.843
where: short stacking energy: -34.118
Base-Backbone interact. energy: 1.837
local terms energy: -62.083012
where:
bonds (distance) C4'-P energy: -12.289
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -15.900
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -10.509
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -149.513193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.513193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.455338 (E_RNA)
where:
Base-Base interactions energy: -100.592
where: short stacking energy: -28.289
Base-Backbone interact. energy: -0.778
local terms energy: -56.085892
where:
bonds (distance) C4'-P energy: -16.510
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -5.995
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -6.903
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -213.724139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.724139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.911625 (E_RNA)
where:
Base-Base interactions energy: -146.637
where: short stacking energy: -60.717
Base-Backbone interact. energy: -0.776
local terms energy: -67.211730
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -14.876
flat angles C4'-P-C4' energy: -13.796
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -218.289619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.289619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.752692 (E_RNA)
where:
Base-Base interactions energy: -140.645
where: short stacking energy: -55.094
Base-Backbone interact. energy: -0.488
local terms energy: -78.438388
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -10.138
tors. eta vs tors. theta energy: -14.929
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -215.136871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.329608 (E_RNA)
where:
Base-Base interactions energy: -147.706
where: short stacking energy: -63.480
Base-Backbone interact. energy: -0.520
local terms energy: -67.103898
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -10.943
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -16.412
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -178.044243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.044243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.326466 (E_RNA)
where:
Base-Base interactions energy: -122.466
where: short stacking energy: -41.945
Base-Backbone interact. energy: 2.403
local terms energy: -58.263396
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -10.495
flat angles P-C4'-P energy: -5.892
tors. eta vs tors. theta energy: -6.685
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -180.149733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.149733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.645946 (E_RNA)
where:
Base-Base interactions energy: -117.442
where: short stacking energy: -38.025
Base-Backbone interact. energy: -0.498
local terms energy: -64.151516
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -15.310
flat angles P-C4'-P energy: -3.936
tors. eta vs tors. theta energy: -8.867
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -150.509359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.509359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.070548 (E_RNA)
where:
Base-Base interactions energy: -89.861
where: short stacking energy: -38.580
Base-Backbone interact. energy: -0.425
local terms energy: -64.192606
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -10.633
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -7.311
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -142.914452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.914452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.895880 (E_RNA)
where:
Base-Base interactions energy: -84.637
where: short stacking energy: -29.506
Base-Backbone interact. energy: -1.400
local terms energy: -61.195536
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -13.892
flat angles C4'-P-C4' energy: -14.996
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -6.289
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -141.866547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.866547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.955821 (E_RNA)
where:
Base-Base interactions energy: -100.321
where: short stacking energy: -38.406
Base-Backbone interact. energy: -0.482
local terms energy: -50.299681
where:
bonds (distance) C4'-P energy: -7.500
bonds (distance) P-C4' energy: -10.046
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -7.917
Dist. restrs. and SS energy: 9.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -217.377602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.484196 (E_RNA)
where:
Base-Base interactions energy: -138.554
where: short stacking energy: -51.413
Base-Backbone interact. energy: -0.554
local terms energy: -80.538566
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -19.596
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -13.491
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -208.311356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.311356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.805929 (E_RNA)
where:
Base-Base interactions energy: -137.418
where: short stacking energy: -53.713
Base-Backbone interact. energy: -0.538
local terms energy: -72.413113
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -15.708
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -12.921
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -218.445319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.708649 (E_RNA)
where:
Base-Base interactions energy: -145.143
where: short stacking energy: -66.739
Base-Backbone interact. energy: -0.177
local terms energy: -73.389197
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -16.100
flat angles C4'-P-C4' energy: -13.663
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -18.369
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -199.217814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.217814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.433496 (E_RNA)
where:
Base-Base interactions energy: -131.828
where: short stacking energy: -44.634
Base-Backbone interact. energy: -0.779
local terms energy: -67.826147
where:
bonds (distance) C4'-P energy: -15.466
bonds (distance) P-C4' energy: -14.948
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -8.383
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: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -191.494709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.494709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.862432 (E_RNA)
where:
Base-Base interactions energy: -124.445
where: short stacking energy: -42.951
Base-Backbone interact. energy: -0.216
local terms energy: -67.891968
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -15.253
flat angles C4'-P-C4' energy: -14.233
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -13.636
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -120.491107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.737559 (E_RNA)
where:
Base-Base interactions energy: -88.944
where: short stacking energy: -39.746
Base-Backbone interact. energy: -0.862
local terms energy: -38.931511
where:
bonds (distance) C4'-P energy: -11.382
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -5.651
flat angles P-C4'-P energy: -8.382
tors. eta vs tors. theta energy: 0.874
Dist. restrs. and SS energy: 8.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -127.091458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.091458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.819717 (E_RNA)
where:
Base-Base interactions energy: -80.525
where: short stacking energy: -24.903
Base-Backbone interact. energy: 0.356
local terms energy: -56.371397
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -9.210
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -6.666
Dist. restrs. and SS energy: 8.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -114.525119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.285885 (E_RNA)
where:
Base-Base interactions energy: -70.154
where: short stacking energy: -22.842
Base-Backbone interact. energy: -2.117
local terms energy: -50.014690
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -13.844
flat angles C4'-P-C4' energy: -12.333
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: -4.109
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -211.101491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.101491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.453317 (E_RNA)
where:
Base-Base interactions energy: -133.602
where: short stacking energy: -50.608
Base-Backbone interact. energy: -0.581
local terms energy: -79.105177
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -12.839
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -224.676276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.731814 (E_RNA)
where:
Base-Base interactions energy: -146.439
where: short stacking energy: -66.266
Base-Backbone interact. energy: 0.159
local terms energy: -79.451344
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -17.504
flat angles P-C4'-P energy: -8.597
tors. eta vs tors. theta energy: -19.309
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: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -209.268903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.268903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.419808 (E_RNA)
where:
Base-Base interactions energy: -137.726
where: short stacking energy: -51.346
Base-Backbone interact. energy: -1.140
local terms energy: -70.553818
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -14.510
flat angles C4'-P-C4' energy: -15.520
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -12.248
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -210.062606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.286839 (E_RNA)
where:
Base-Base interactions energy: -136.672
where: short stacking energy: -57.963
Base-Backbone interact. energy: -0.566
local terms energy: -73.216816
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -12.295
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -191.547222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.547222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.207359 (E_RNA)
where:
Base-Base interactions energy: -126.532
where: short stacking energy: -40.750
Base-Backbone interact. energy: -0.642
local terms energy: -65.033056
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -16.594
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -119.090975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.263492 (E_RNA)
where:
Base-Base interactions energy: -67.638
where: short stacking energy: -23.552
Base-Backbone interact. energy: -0.134
local terms energy: -56.905589
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -9.771
flat angles P-C4'-P energy: -11.304
tors. eta vs tors. theta energy: -3.814
Dist. restrs. and SS energy: 5.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -124.507317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.170614 (E_RNA)
where:
Base-Base interactions energy: -86.344
where: short stacking energy: -27.706
Base-Backbone interact. energy: -0.237
local terms energy: -43.589700
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -10.174
flat angles C4'-P-C4' energy: -7.445
flat angles P-C4'-P energy: -8.516
tors. eta vs tors. theta energy: -3.111
Dist. restrs. and SS energy: 5.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -115.388100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.388100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.997655 (E_RNA)
where:
Base-Base interactions energy: -65.383
where: short stacking energy: -18.985
Base-Backbone interact. energy: -0.296
local terms energy: -54.956219
where:
bonds (distance) C4'-P energy: -9.070
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -14.047
flat angles P-C4'-P energy: -10.736
tors. eta vs tors. theta energy: -3.443
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -227.181122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.181122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.219678 (E_RNA)
where:
Base-Base interactions energy: -152.857
where: short stacking energy: -67.283
Base-Backbone interact. energy: -0.102
local terms energy: -75.663467
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -16.705
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -210.281802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.281802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.666466 (E_RNA)
where:
Base-Base interactions energy: -133.977
where: short stacking energy: -53.462
Base-Backbone interact. energy: -0.448
local terms energy: -78.946526
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -13.479
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -213.109230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.109230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.568226 (E_RNA)
where:
Base-Base interactions energy: -137.004
where: short stacking energy: -55.438
Base-Backbone interact. energy: -0.429
local terms energy: -76.135722
where:
bonds (distance) C4'-P energy: -10.277
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -15.170
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -17.429
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -198.799562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.799562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.084305 (E_RNA)
where:
Base-Base interactions energy: -125.225
where: short stacking energy: -47.609
Base-Backbone interact. energy: -1.111
local terms energy: -74.202486
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -10.422
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -179.400331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.566777 (E_RNA)
where:
Base-Base interactions energy: -121.934
where: short stacking energy: -39.225
Base-Backbone interact. energy: 0.238
local terms energy: -57.871257
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -8.840
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -7.552
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -130.475802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.475802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.522258 (E_RNA)
where:
Base-Base interactions energy: -93.459
where: short stacking energy: -31.632
Base-Backbone interact. energy: -0.708
local terms energy: -42.355747
where:
bonds (distance) C4'-P energy: -11.423
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -10.936
flat angles P-C4'-P energy: -0.438
tors. eta vs tors. theta energy: -4.102
Dist. restrs. and SS energy: 6.046 (S_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: -149.696587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.685007 (E_RNA)
where:
Base-Base interactions energy: -107.696
where: short stacking energy: -43.563
Base-Backbone interact. energy: 1.291
local terms energy: -45.280366
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -10.653
flat angles C4'-P-C4' energy: -10.633
flat angles P-C4'-P energy: -7.883
tors. eta vs tors. theta energy: -8.407
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -130.784410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.775840 (E_RNA)
where:
Base-Base interactions energy: -91.860
where: short stacking energy: -29.603
Base-Backbone interact. energy: 1.291
local terms energy: -52.719633
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -16.870
flat angles C4'-P-C4' energy: -8.848
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -2.829
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -224.745344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.745344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.811197 (E_RNA)
where:
Base-Base interactions energy: -145.670
where: short stacking energy: -64.352
Base-Backbone interact. energy: -0.086
local terms energy: -80.456733
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -16.363
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -213.923035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.923035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.050210 (E_RNA)
where:
Base-Base interactions energy: -139.260
where: short stacking energy: -50.608
Base-Backbone interact. energy: -0.330
local terms energy: -76.030630
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -16.724
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -212.321611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.321611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.783906 (E_RNA)
where:
Base-Base interactions energy: -143.770
where: short stacking energy: -63.679
Base-Backbone interact. energy: -0.578
local terms energy: -68.722555
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -10.962
flat angles C4'-P-C4' energy: -17.547
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -16.524
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -199.224120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.224120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.931699 (E_RNA)
where:
Base-Base interactions energy: -135.207
where: short stacking energy: -55.091
Base-Backbone interact. energy: -0.780
local terms energy: -63.945306
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -11.580
flat angles C4'-P-C4' energy: -9.952
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -12.062
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -202.157140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.157140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.627206 (E_RNA)
where:
Base-Base interactions energy: -132.719
where: short stacking energy: -53.984
Base-Backbone interact. energy: -0.100
local terms energy: -69.808489
where:
bonds (distance) C4'-P energy: -11.628
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -10.477
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -166.348496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.348496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.494266 (E_RNA)
where:
Base-Base interactions energy: -100.357
where: short stacking energy: -39.010
Base-Backbone interact. energy: 0.056
local terms energy: -67.641624
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -14.214
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -7.745
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -136.445999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.271420 (E_RNA)
where:
Base-Base interactions energy: -91.217
where: short stacking energy: -41.460
Base-Backbone interact. energy: -0.358
local terms energy: -54.695532
where:
bonds (distance) C4'-P energy: -13.220
bonds (distance) P-C4' energy: -11.260
flat angles C4'-P-C4' energy: -8.849
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -11.750
Dist. restrs. and SS energy: 9.825 (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: 463
Temperature: 1.350000
Total energy: -125.448384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.852004 (E_RNA)
where:
Base-Base interactions energy: -95.232
where: short stacking energy: -27.933
Base-Backbone interact. energy: -1.274
local terms energy: -42.171088
where:
bonds (distance) C4'-P energy: -10.787
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -8.095
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -2.099
Dist. restrs. and SS energy: 12.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -220.490568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.058859 (E_RNA)
where:
Base-Base interactions energy: -148.411
where: short stacking energy: -61.895
Base-Backbone interact. energy: -0.334
local terms energy: -73.969133
where:
bonds (distance) C4'-P energy: -14.982
bonds (distance) P-C4' energy: -17.774
flat angles C4'-P-C4' energy: -12.296
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -14.687
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -212.356606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.356606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.962904 (E_RNA)
where:
Base-Base interactions energy: -143.036
where: short stacking energy: -59.099
Base-Backbone interact. energy: -0.361
local terms energy: -70.160186
where:
bonds (distance) C4'-P energy: -11.262
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -16.618
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -16.246
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -208.240758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.465044 (E_RNA)
where:
Base-Base interactions energy: -133.971
where: short stacking energy: -48.115
Base-Backbone interact. energy: -0.776
local terms energy: -73.717822
where:
bonds (distance) C4'-P energy: -18.582
bonds (distance) P-C4' energy: -16.938
flat angles C4'-P-C4' energy: -15.459
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -210.071922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.310584 (E_RNA)
where:
Base-Base interactions energy: -138.997
where: short stacking energy: -57.340
Base-Backbone interact. energy: -0.840
local terms energy: -70.864905
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -11.320
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -14.914
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -170.501540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.501540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.969834 (E_RNA)
where:
Base-Base interactions energy: -121.789
where: short stacking energy: -47.206
Base-Backbone interact. energy: -0.104
local terms energy: -49.076354
where:
bonds (distance) C4'-P energy: -6.405
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -6.373
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -11.618
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: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -152.173393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.275002 (E_RNA)
where:
Base-Base interactions energy: -105.308
where: short stacking energy: -28.843
Base-Backbone interact. energy: -0.738
local terms energy: -48.481652
where:
bonds (distance) C4'-P energy: -9.914
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -10.997
flat angles P-C4'-P energy: -3.576
tors. eta vs tors. theta energy: -3.802
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -133.043426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.088093 (E_RNA)
where:
Base-Base interactions energy: -85.428
where: short stacking energy: -30.528
Base-Backbone interact. energy: 0.762
local terms energy: -53.981724
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -16.476
flat angles C4'-P-C4' energy: -14.208
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: -1.655
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -129.948209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.059970 (E_RNA)
where:
Base-Base interactions energy: -85.300
where: short stacking energy: -33.961
Base-Backbone interact. energy: -0.131
local terms energy: -53.715986
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -16.258
flat angles C4'-P-C4' energy: -6.051
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -4.789
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -226.748166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.076108 (E_RNA)
where:
Base-Base interactions energy: -145.391
where: short stacking energy: -62.304
Base-Backbone interact. energy: -0.649
local terms energy: -81.062510
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -15.237
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -211.746507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.746507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.223911 (E_RNA)
where:
Base-Base interactions energy: -132.864
where: short stacking energy: -54.767
Base-Backbone interact. energy: -0.721
local terms energy: -79.861745
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -13.380
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -223.061747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.257467 (E_RNA)
where:
Base-Base interactions energy: -139.782
where: short stacking energy: -58.076
Base-Backbone interact. energy: -0.120
local terms energy: -83.355510
where:
bonds (distance) C4'-P energy: -14.033
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -18.524
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -207.078482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.078482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.376866 (E_RNA)
where:
Base-Base interactions energy: -143.475
where: short stacking energy: -59.439
Base-Backbone interact. energy: -0.502
local terms energy: -63.399787
where:
bonds (distance) C4'-P energy: -16.795
bonds (distance) P-C4' energy: -14.377
flat angles C4'-P-C4' energy: -9.997
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -13.114
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -198.338242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.338242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.704976 (E_RNA)
where:
Base-Base interactions energy: -128.774
where: short stacking energy: -51.578
Base-Backbone interact. energy: -0.021
local terms energy: -69.910279
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -9.173
tors. eta vs tors. theta energy: -10.386
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -151.310485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.310485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.401507 (E_RNA)
where:
Base-Base interactions energy: -109.859
where: short stacking energy: -34.589
Base-Backbone interact. energy: -0.456
local terms energy: -42.086672
where:
bonds (distance) C4'-P energy: -2.337
bonds (distance) P-C4' energy: -9.972
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -3.527
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: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -153.058105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.058105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.722268 (E_RNA)
where:
Base-Base interactions energy: -105.966
where: short stacking energy: -36.535
Base-Backbone interact. energy: 0.662
local terms energy: -53.717396
where:
bonds (distance) C4'-P energy: -9.363
bonds (distance) P-C4' energy: -11.414
flat angles C4'-P-C4' energy: -15.296
flat angles P-C4'-P energy: -8.960
tors. eta vs tors. theta energy: -8.685
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.299 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -136.663614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.663614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.821672 (E_RNA)
where:
Base-Base interactions energy: -91.981
where: short stacking energy: -34.807
Base-Backbone interact. energy: 3.333
local terms energy: -52.173575
where:
bonds (distance) C4'-P energy: -9.636
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -12.939
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -4.240
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -215.982183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.982183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.234864 (E_RNA)
where:
Base-Base interactions energy: -144.749
where: short stacking energy: -61.938
Base-Backbone interact. energy: -0.583
local terms energy: -70.902809
where:
bonds (distance) C4'-P energy: -7.482
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -15.330
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -221.859836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.067623 (E_RNA)
where:
Base-Base interactions energy: -148.909
where: short stacking energy: -62.135
Base-Backbone interact. energy: -0.238
local terms energy: -72.920772
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -12.334
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -15.722
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -216.045282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.045282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.583276 (E_RNA)
where:
Base-Base interactions energy: -144.502
where: short stacking energy: -65.809
Base-Backbone interact. energy: 1.632
local terms energy: -74.157425
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -14.937
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -15.728
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -219.637373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.637373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.795719 (E_RNA)
where:
Base-Base interactions energy: -139.586
where: short stacking energy: -63.951
Base-Backbone interact. energy: 0.036
local terms energy: -80.530415
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -9.884
tors. eta vs tors. theta energy: -19.038
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -147.032525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.032525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.815197 (E_RNA)
where:
Base-Base interactions energy: -102.547
where: short stacking energy: -41.558
Base-Backbone interact. energy: -0.612
local terms energy: -51.218664
where:
bonds (distance) C4'-P energy: -10.949
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -10.291
flat angles P-C4'-P energy: -7.605
tors. eta vs tors. theta energy: -7.048
Dist. restrs. and SS energy: 6.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -191.133701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.133701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.234747 (E_RNA)
where:
Base-Base interactions energy: -117.180
where: short stacking energy: -45.294
Base-Backbone interact. energy: 0.126
local terms energy: -74.181352
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -12.374
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -12.057
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -166.510278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.510278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.826978 (E_RNA)
where:
Base-Base interactions energy: -113.106
where: short stacking energy: -45.815
Base-Backbone interact. energy: -0.796
local terms energy: -55.080975
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -7.323
flat angles C4'-P-C4' energy: -12.955
flat angles P-C4'-P energy: -8.830
tors. eta vs tors. theta energy: -9.531
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -130.950381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.950381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.256436 (E_RNA)
where:
Base-Base interactions energy: -83.403
where: short stacking energy: -26.114
Base-Backbone interact. energy: -0.245
local terms energy: -50.608119
where:
bonds (distance) C4'-P energy: -12.754
bonds (distance) P-C4' energy: -14.370
flat angles C4'-P-C4' energy: -5.933
flat angles P-C4'-P energy: -7.424
tors. eta vs tors. theta energy: -10.126
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -217.202161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.202161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.451900 (E_RNA)
where:
Base-Base interactions energy: -140.932
where: short stacking energy: -61.031
Base-Backbone interact. energy: -0.450
local terms energy: -76.069884
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -16.018
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -230.861951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.861951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.145681 (E_RNA)
where:
Base-Base interactions energy: -152.749
where: short stacking energy: -60.082
Base-Backbone interact. energy: -0.710
local terms energy: -77.686251
where:
bonds (distance) C4'-P energy: -12.891
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -15.369
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -15.200
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -213.161240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.032278 (E_RNA)
where:
Base-Base interactions energy: -141.947
where: short stacking energy: -61.500
Base-Backbone interact. energy: -0.341
local terms energy: -71.744734
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -18.958
flat angles P-C4'-P energy: -6.769
tors. eta vs tors. theta energy: -17.798
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: 4, replica: 5
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -217.333619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.333619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.675114 (E_RNA)
where:
Base-Base interactions energy: -145.258
where: short stacking energy: -65.946
Base-Backbone interact. energy: -0.015
local terms energy: -72.566544
where:
bonds (distance) C4'-P energy: -14.168
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -13.035
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -168.008728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.500945 (E_RNA)
where:
Base-Base interactions energy: -115.421
where: short stacking energy: -44.906
Base-Backbone interact. energy: 1.227
local terms energy: -60.434599
where:
bonds (distance) C4'-P energy: -11.822
bonds (distance) P-C4' energy: -17.311
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -4.935
tors. eta vs tors. theta energy: -7.271
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -180.603420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.459768 (E_RNA)
where:
Base-Base interactions energy: -125.119
where: short stacking energy: -45.557
Base-Backbone interact. energy: 1.375
local terms energy: -59.269532
where:
bonds (distance) C4'-P energy: -9.748
bonds (distance) P-C4' energy: -10.873
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -10.375
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -181.032461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.032461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.700349 (E_RNA)
where:
Base-Base interactions energy: -126.416
where: short stacking energy: -47.382
Base-Backbone interact. energy: -0.753
local terms energy: -54.924458
where:
bonds (distance) C4'-P energy: -10.271
bonds (distance) P-C4' energy: -14.713
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -4.104
tors. eta vs tors. theta energy: -10.133
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -119.594335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.594335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.906810 (E_RNA)
where:
Base-Base interactions energy: -72.621
where: short stacking energy: -24.752
Base-Backbone interact. energy: -0.024
local terms energy: -50.317852
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -5.454
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -1.953
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -213.719384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.719384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.008954 (E_RNA)
where:
Base-Base interactions energy: -139.639
where: short stacking energy: -53.833
Base-Backbone interact. energy: -0.710
local terms energy: -73.659466
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -14.151
flat angles C4'-P-C4' energy: -19.200
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -13.308
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: 4
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -211.796251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.630961 (E_RNA)
where:
Base-Base interactions energy: -141.050
where: short stacking energy: -60.049
Base-Backbone interact. energy: -0.691
local terms energy: -70.906815
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -14.632
flat angles C4'-P-C4' energy: -16.714
flat angles P-C4'-P energy: -7.826
tors. eta vs tors. theta energy: -14.987
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -212.004710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.120742 (E_RNA)
where:
Base-Base interactions energy: -142.057
where: short stacking energy: -58.843
Base-Backbone interact. energy: -0.101
local terms energy: -69.963207
where:
bonds (distance) C4'-P energy: -12.982
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -13.803
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -12.379
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -203.015385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.015385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.491053 (E_RNA)
where:
Base-Base interactions energy: -137.399
where: short stacking energy: -52.534
Base-Backbone interact. energy: -0.351
local terms energy: -66.740972
where:
bonds (distance) C4'-P energy: -12.475
bonds (distance) P-C4' energy: -12.340
flat angles C4'-P-C4' energy: -12.190
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -18.501
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: 2
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -193.251325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.251325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.395389 (E_RNA)
where:
Base-Base interactions energy: -134.032
where: short stacking energy: -53.036
Base-Backbone interact. energy: -0.349
local terms energy: -59.015299
where:
bonds (distance) C4'-P energy: -6.243
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -8.482
tors. eta vs tors. theta energy: -9.958
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: 6
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -178.907787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.907787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.710750 (E_RNA)
where:
Base-Base interactions energy: -112.408
where: short stacking energy: -49.733
Base-Backbone interact. energy: -0.619
local terms energy: -70.766847
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -13.305
Dist. restrs. and SS energy: 4.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -190.681664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.681664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.269175 (E_RNA)
where:
Base-Base interactions energy: -123.651
where: short stacking energy: -49.207
Base-Backbone interact. energy: -0.832
local terms energy: -66.785755
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -144.386852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.386852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.256710 (E_RNA)
where:
Base-Base interactions energy: -91.565
where: short stacking energy: -27.829
Base-Backbone interact. energy: 5.782
local terms energy: -62.474467
where:
bonds (distance) C4'-P energy: -12.716
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -6.894
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: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -223.862773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.862773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.977651 (E_RNA)
where:
Base-Base interactions energy: -142.125
where: short stacking energy: -57.756
Base-Backbone interact. energy: 0.048
local terms energy: -81.900768
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -17.639
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -14.405
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -213.477727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.625543 (E_RNA)
where:
Base-Base interactions energy: -136.843
where: short stacking energy: -49.092
Base-Backbone interact. energy: -0.119
local terms energy: -76.663828
where:
bonds (distance) C4'-P energy: -17.753
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -18.122
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -11.524
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -211.013182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.013182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.166783 (E_RNA)
where:
Base-Base interactions energy: -134.253
where: short stacking energy: -53.837
Base-Backbone interact. energy: -0.642
local terms energy: -76.272376
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -5.397
tors. eta vs tors. theta energy: -17.494
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -200.225515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.312929 (E_RNA)
where:
Base-Base interactions energy: -139.721
where: short stacking energy: -58.546
Base-Backbone interact. energy: -0.175
local terms energy: -61.416183
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -12.345
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -5.862
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -182.128047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.128047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.253563 (E_RNA)
where:
Base-Base interactions energy: -120.754
where: short stacking energy: -37.967
Base-Backbone interact. energy: -0.753
local terms energy: -60.746340
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -7.893
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -194.733484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.031128 (E_RNA)
where:
Base-Base interactions energy: -137.531
where: short stacking energy: -54.624
Base-Backbone interact. energy: -0.888
local terms energy: -56.824558
where:
bonds (distance) C4'-P energy: -11.398
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -11.325
flat angles P-C4'-P energy: -7.212
tors. eta vs tors. theta energy: -10.693
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -159.101460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.101460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.064694 (E_RNA)
where:
Base-Base interactions energy: -98.079
where: short stacking energy: -29.803
Base-Backbone interact. energy: -0.204
local terms energy: -62.243692
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -16.248
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -133.039272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.039272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.966037 (E_RNA)
where:
Base-Base interactions energy: -84.837
where: short stacking energy: -33.762
Base-Backbone interact. energy: -0.479
local terms energy: -56.967554
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -12.821
flat angles P-C4'-P energy: -1.684
tors. eta vs tors. theta energy: -12.561
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -217.649049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.774287 (E_RNA)
where:
Base-Base interactions energy: -135.911
where: short stacking energy: -49.823
Base-Backbone interact. energy: -0.100
local terms energy: -81.763274
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -8.633
tors. eta vs tors. theta energy: -15.147
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -217.961927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.961927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.291172 (E_RNA)
where:
Base-Base interactions energy: -143.021
where: short stacking energy: -57.873
Base-Backbone interact. energy: -0.891
local terms energy: -75.891942
where:
bonds (distance) C4'-P energy: -15.271
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -14.892
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -217.304556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.876709 (E_RNA)
where:
Base-Base interactions energy: -138.598
where: short stacking energy: -65.766
Base-Backbone interact. energy: -0.586
local terms energy: -78.755614
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -16.336
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -16.597
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -183.189987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.771696 (E_RNA)
where:
Base-Base interactions energy: -119.483
where: short stacking energy: -43.518
Base-Backbone interact. energy: -0.473
local terms energy: -63.815647
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -14.916
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -10.641
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: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -201.993933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.293964 (E_RNA)
where:
Base-Base interactions energy: -130.055
where: short stacking energy: -49.302
Base-Backbone interact. energy: 0.472
local terms energy: -73.742989
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -12.370
flat angles P-C4'-P energy: -10.093
tors. eta vs tors. theta energy: -17.385
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -176.690974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.690974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.252407 (E_RNA)
where:
Base-Base interactions energy: -114.195
where: short stacking energy: -39.113
Base-Backbone interact. energy: -0.156
local terms energy: -62.901223
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -15.121
flat angles C4'-P-C4' energy: -13.193
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -144.498429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.498429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.143028 (E_RNA)
where:
Base-Base interactions energy: -94.519
where: short stacking energy: -24.451
Base-Backbone interact. energy: 0.521
local terms energy: -56.144711
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -0.410
tors. eta vs tors. theta energy: -6.079
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -147.174575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.174575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.782675 (E_RNA)
where:
Base-Base interactions energy: -101.250
where: short stacking energy: -34.459
Base-Backbone interact. energy: -0.048
local terms energy: -53.903696
where:
bonds (distance) C4'-P energy: -5.700
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -4.736
tors. eta vs tors. theta energy: -10.556
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -210.894258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.197404 (E_RNA)
where:
Base-Base interactions energy: -139.522
where: short stacking energy: -52.297
Base-Backbone interact. energy: 0.110
local terms energy: -71.784965
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -9.347
tors. eta vs tors. theta energy: -14.809
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -217.590856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.747759 (E_RNA)
where:
Base-Base interactions energy: -140.991
where: short stacking energy: -56.806
Base-Backbone interact. energy: 0.043
local terms energy: -77.263125
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -12.037
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -218.001795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.037759 (E_RNA)
where:
Base-Base interactions energy: -142.736
where: short stacking energy: -52.106
Base-Backbone interact. energy: -1.181
local terms energy: -74.121185
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -13.190
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -205.276758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.330987 (E_RNA)
where:
Base-Base interactions energy: -138.978
where: short stacking energy: -51.307
Base-Backbone interact. energy: 0.418
local terms energy: -67.732729
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -13.741
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -185.875694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.454633 (E_RNA)
where:
Base-Base interactions energy: -125.152
where: short stacking energy: -48.602
Base-Backbone interact. energy: -0.759
local terms energy: -60.543376
where:
bonds (distance) C4'-P energy: -11.913
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -11.669
flat angles P-C4'-P energy: -10.090
tors. eta vs tors. theta energy: -10.997
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -181.969213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.969213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.839471 (E_RNA)
where:
Base-Base interactions energy: -116.217
where: short stacking energy: -38.231
Base-Backbone interact. energy: -0.159
local terms energy: -66.462869
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -12.065
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -12.825
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: 1
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -134.153049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.153049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.335855 (E_RNA)
where:
Base-Base interactions energy: -99.767
where: short stacking energy: -29.372
Base-Backbone interact. energy: -0.630
local terms energy: -41.753092
where:
bonds (distance) C4'-P energy: -11.412
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -9.884
flat angles P-C4'-P energy: -6.327
tors. eta vs tors. theta energy: -0.570
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -110.290484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.290484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.675382 (E_RNA)
where:
Base-Base interactions energy: -79.880
where: short stacking energy: -28.770
Base-Backbone interact. energy: -0.444
local terms energy: -41.351710
where:
bonds (distance) C4'-P energy: -7.024
bonds (distance) P-C4' energy: -14.195
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -2.710
tors. eta vs tors. theta energy: -3.038
Dist. restrs. and SS energy: 11.385 (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: 4
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -219.559005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.559005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.669850 (E_RNA)
where:
Base-Base interactions energy: -152.834
where: short stacking energy: -66.366
Base-Backbone interact. energy: -0.470
local terms energy: -67.229180
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -10.600
flat angles C4'-P-C4' energy: -15.718
flat angles P-C4'-P energy: -7.317
tors. eta vs tors. theta energy: -14.730
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -216.293050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.293050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.132327 (E_RNA)
where:
Base-Base interactions energy: -141.409
where: short stacking energy: -56.954
Base-Backbone interact. energy: -0.014
local terms energy: -75.708692
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -17.140
flat angles P-C4'-P energy: -9.117
tors. eta vs tors. theta energy: -14.038
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -216.548709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.677399 (E_RNA)
where:
Base-Base interactions energy: -138.501
where: short stacking energy: -58.223
Base-Backbone interact. energy: -0.552
local terms energy: -77.624822
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -13.406
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -13.442
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -181.246624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.246624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.777575 (E_RNA)
where:
Base-Base interactions energy: -128.065
where: short stacking energy: -48.116
Base-Backbone interact. energy: -1.034
local terms energy: -53.378696
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -15.394
flat angles C4'-P-C4' energy: -5.786
flat angles P-C4'-P energy: -7.796
tors. eta vs tors. theta energy: -13.629
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -190.674179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.674179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.758501 (E_RNA)
where:
Base-Base interactions energy: -128.457
where: short stacking energy: -47.326
Base-Backbone interact. energy: -0.300
local terms energy: -62.001197
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -15.665
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -7.676
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -190.229041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.229041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.812063 (E_RNA)
where:
Base-Base interactions energy: -135.290
where: short stacking energy: -51.559
Base-Backbone interact. energy: 1.068
local terms energy: -56.590141
where:
bonds (distance) C4'-P energy: -14.254
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -7.690
flat angles P-C4'-P energy: -5.104
tors. eta vs tors. theta energy: -13.965
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: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -131.566395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.566395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.028361 (E_RNA)
where:
Base-Base interactions energy: -87.444
where: short stacking energy: -24.641
Base-Backbone interact. energy: -0.465
local terms energy: -48.247320
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -9.161
flat angles C4'-P-C4' energy: -10.095
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -2.639
Dist. restrs. and SS energy: 4.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -151.860254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.833508 (E_RNA)
where:
Base-Base interactions energy: -102.457
where: short stacking energy: -38.673
Base-Backbone interact. energy: -0.434
local terms energy: -53.942157
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -11.522
flat angles C4'-P-C4' energy: -11.778
flat angles P-C4'-P energy: -7.780
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -216.499800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.499800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.014159 (E_RNA)
where:
Base-Base interactions energy: -144.163
where: short stacking energy: -57.136
Base-Backbone interact. energy: -0.388
local terms energy: -73.200337
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -13.499
flat angles C4'-P-C4' energy: -16.391
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -215.295119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.295119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.333570 (E_RNA)
where:
Base-Base interactions energy: -140.717
where: short stacking energy: -55.959
Base-Backbone interact. energy: -0.014
local terms energy: -75.602042
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -15.607
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -14.146
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -219.437766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.658205 (E_RNA)
where:
Base-Base interactions energy: -136.759
where: short stacking energy: -53.534
Base-Backbone interact. energy: -1.307
local terms energy: -82.078987
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -15.879
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -14.507
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -205.330412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.330412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.745599 (E_RNA)
where:
Base-Base interactions energy: -137.461
where: short stacking energy: -54.174
Base-Backbone interact. energy: -0.052
local terms energy: -68.232735
where:
bonds (distance) C4'-P energy: -6.502
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -14.183
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -158.803143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.803143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.314042 (E_RNA)
where:
Base-Base interactions energy: -106.131
where: short stacking energy: -38.637
Base-Backbone interact. energy: -1.168
local terms energy: -57.522983
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -15.997
flat angles P-C4'-P energy: -6.435
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -190.684798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.684798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.911285 (E_RNA)
where:
Base-Base interactions energy: -124.027
where: short stacking energy: -45.534
Base-Backbone interact. energy: -0.935
local terms energy: -66.949990
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -9.935
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -9.712
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -133.293940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.293940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.956875 (E_RNA)
where:
Base-Base interactions energy: -94.214
where: short stacking energy: -22.591
Base-Backbone interact. energy: -0.070
local terms energy: -46.685694
where:
bonds (distance) C4'-P energy: -8.427
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -5.599
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -167.995449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.995449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.585660 (E_RNA)
where:
Base-Base interactions energy: -104.976
where: short stacking energy: -39.105
Base-Backbone interact. energy: 0.449
local terms energy: -65.608565
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -17.489
flat angles C4'-P-C4' energy: -14.373
flat angles P-C4'-P energy: -7.666
tors. eta vs tors. theta energy: -9.601
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -232.598347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.598347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.701725 (E_RNA)
where:
Base-Base interactions energy: -151.946
where: short stacking energy: -68.197
Base-Backbone interact. energy: -0.022
local terms energy: -80.734227
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -14.734
tors. eta vs tors. theta energy: -16.677
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -215.857236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.235225 (E_RNA)
where:
Base-Base interactions energy: -140.835
where: short stacking energy: -57.198
Base-Backbone interact. energy: 0.091
local terms energy: -75.491145
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -18.482
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -14.180
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -200.872382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.872382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.040450 (E_RNA)
where:
Base-Base interactions energy: -125.253
where: short stacking energy: -40.511
Base-Backbone interact. energy: -0.293
local terms energy: -75.494923
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -12.118
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -206.795015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.198061 (E_RNA)
where:
Base-Base interactions energy: -137.831
where: short stacking energy: -60.497
Base-Backbone interact. energy: -0.794
local terms energy: -69.063418
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -12.110
flat angles C4'-P-C4' energy: -12.830
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -182.857905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.857905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.348563 (E_RNA)
where:
Base-Base interactions energy: -121.594
where: short stacking energy: -48.218
Base-Backbone interact. energy: -0.565
local terms energy: -62.189839
where:
bonds (distance) C4'-P energy: -12.647
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -10.933
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: -14.632
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -186.734206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.734206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.117327 (E_RNA)
where:
Base-Base interactions energy: -120.178
where: short stacking energy: -44.784
Base-Backbone interact. energy: -2.206
local terms energy: -66.723425
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -12.208
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -10.688
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -166.094254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.094254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.675741 (E_RNA)
where:
Base-Base interactions energy: -110.428
where: short stacking energy: -34.445
Base-Backbone interact. energy: -0.417
local terms energy: -56.830602
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -6.949
flat angles P-C4'-P energy: -7.343
tors. eta vs tors. theta energy: -12.209
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -135.567212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.683174 (E_RNA)
where:
Base-Base interactions energy: -97.377
where: short stacking energy: -28.682
Base-Backbone interact. energy: -0.425
local terms energy: -41.921046
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -12.847
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -5.684
tors. eta vs tors. theta energy: 1.613
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -225.321624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.321624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.471404 (E_RNA)
where:
Base-Base interactions energy: -146.736
where: short stacking energy: -63.251
Base-Backbone interact. energy: -0.081
local terms energy: -78.916517
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -15.246
flat angles P-C4'-P energy: -11.404
tors. eta vs tors. theta energy: -17.511
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -217.790709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.790709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.927886 (E_RNA)
where:
Base-Base interactions energy: -143.352
where: short stacking energy: -56.730
Base-Backbone interact. energy: -0.177
local terms energy: -74.399594
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -14.866
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -11.121
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -195.652248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.652248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.848935 (E_RNA)
where:
Base-Base interactions energy: -130.916
where: short stacking energy: -47.088
Base-Backbone interact. energy: -0.436
local terms energy: -64.713047
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -12.459
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -11.617
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -210.628202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.628202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.684880 (E_RNA)
where:
Base-Base interactions energy: -147.514
where: short stacking energy: -58.631
Base-Backbone interact. energy: -0.706
local terms energy: -62.465340
where:
bonds (distance) C4'-P energy: -9.640
bonds (distance) P-C4' energy: -11.786
flat angles C4'-P-C4' energy: -15.232
flat angles P-C4'-P energy: -10.171
tors. eta vs tors. theta energy: -15.637
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -192.352110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.352110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.792766 (E_RNA)
where:
Base-Base interactions energy: -132.071
where: short stacking energy: -48.333
Base-Backbone interact. energy: -1.219
local terms energy: -59.502425
where:
bonds (distance) C4'-P energy: -12.435
bonds (distance) P-C4' energy: -8.846
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -172.717089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.166350 (E_RNA)
where:
Base-Base interactions energy: -112.804
where: short stacking energy: -49.617
Base-Backbone interact. energy: 0.477
local terms energy: -60.840027
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -5.526
tors. eta vs tors. theta energy: -10.670
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: 7
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -181.007231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.361780 (E_RNA)
where:
Base-Base interactions energy: -123.954
where: short stacking energy: -45.428
Base-Backbone interact. energy: -1.809
local terms energy: -56.654049
where:
bonds (distance) C4'-P energy: -10.654
bonds (distance) P-C4' energy: -13.799
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -11.351
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -121.185414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.185414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.509990 (E_RNA)
where:
Base-Base interactions energy: -79.457
where: short stacking energy: -27.845
Base-Backbone interact. energy: -0.417
local terms energy: -46.636706
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -11.347
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: 1.989
Dist. restrs. and SS energy: 5.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -226.174488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.174488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.225997 (E_RNA)
where:
Base-Base interactions energy: -141.542
where: short stacking energy: -54.923
Base-Backbone interact. energy: -0.064
local terms energy: -84.620603
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -15.969
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: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -211.487470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.683487 (E_RNA)
where:
Base-Base interactions energy: -137.227
where: short stacking energy: -57.010
Base-Backbone interact. energy: 1.053
local terms energy: -75.510036
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -14.133
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -218.354586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.354586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.859243 (E_RNA)
where:
Base-Base interactions energy: -140.310
where: short stacking energy: -54.221
Base-Backbone interact. energy: -1.168
local terms energy: -77.380898
where:
bonds (distance) C4'-P energy: -18.922
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -16.527
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -200.791491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.791491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.141000 (E_RNA)
where:
Base-Base interactions energy: -140.880
where: short stacking energy: -57.007
Base-Backbone interact. energy: -0.625
local terms energy: -59.636254
where:
bonds (distance) C4'-P energy: -6.900
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -8.167
tors. eta vs tors. theta energy: -13.216
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: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -208.159629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.347663 (E_RNA)
where:
Base-Base interactions energy: -133.270
where: short stacking energy: -50.483
Base-Backbone interact. energy: -0.505
local terms energy: -74.573508
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -12.438
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -13.529
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -192.260524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.260524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.748508 (E_RNA)
where:
Base-Base interactions energy: -133.630
where: short stacking energy: -51.188
Base-Backbone interact. energy: -0.238
local terms energy: -59.881027
where:
bonds (distance) C4'-P energy: -7.256
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -14.380
flat angles P-C4'-P energy: -7.924
tors. eta vs tors. theta energy: -12.752
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -190.700186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.700186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.225219 (E_RNA)
where:
Base-Base interactions energy: -122.066
where: short stacking energy: -49.434
Base-Backbone interact. energy: -0.944
local terms energy: -68.421201
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -18.541
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -12.204
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -106.251057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.204067 (E_RNA)
where:
Base-Base interactions energy: -72.170
where: short stacking energy: -31.872
Base-Backbone interact. energy: -0.422
local terms energy: -44.994312
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -14.546
flat angles C4'-P-C4' energy: -4.595
flat angles P-C4'-P energy: -7.643
tors. eta vs tors. theta energy: -3.251
Dist. restrs. and SS energy: 9.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -221.771385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.771385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.358965 (E_RNA)
where:
Base-Base interactions energy: -137.810
where: short stacking energy: -57.700
Base-Backbone interact. energy: -0.116
local terms energy: -84.433569
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -16.657
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: 477
Temperature: 0.964286
Total energy: -219.374786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.437110 (E_RNA)
where:
Base-Base interactions energy: -140.880
where: short stacking energy: -60.056
Base-Backbone interact. energy: -0.221
local terms energy: -78.336130
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -14.706
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -16.345
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -218.987478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.987478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.026203 (E_RNA)
where:
Base-Base interactions energy: -144.804
where: short stacking energy: -49.766
Base-Backbone interact. energy: -0.746
local terms energy: -73.504118
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -13.671
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -202.608318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.608318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.683678 (E_RNA)
where:
Base-Base interactions energy: -128.365
where: short stacking energy: -50.876
Base-Backbone interact. energy: -0.798
local terms energy: -73.520583
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -11.302
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -188.757945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.757945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.200782 (E_RNA)
where:
Base-Base interactions energy: -121.398
where: short stacking energy: -45.741
Base-Backbone interact. energy: -0.461
local terms energy: -67.342317
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -16.516
flat angles C4'-P-C4' energy: -11.432
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -12.087
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -182.449371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.147104 (E_RNA)
where:
Base-Base interactions energy: -124.099
where: short stacking energy: -50.520
Base-Backbone interact. energy: -0.632
local terms energy: -59.415688
where:
bonds (distance) C4'-P energy: -12.614
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -9.143
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: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -158.021956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.021956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.991442 (E_RNA)
where:
Base-Base interactions energy: -98.896
where: short stacking energy: -27.361
Base-Backbone interact. energy: 1.682
local terms energy: -62.777508
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -14.806
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: -9.325
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: 8, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -127.058643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.058643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.856472 (E_RNA)
where:
Base-Base interactions energy: -90.558
where: short stacking energy: -34.881
Base-Backbone interact. energy: 1.652
local terms energy: -40.950012
where:
bonds (distance) C4'-P energy: -9.400
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -12.188
flat angles P-C4'-P energy: -2.140
tors. eta vs tors. theta energy: -3.315
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: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -225.118173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.118173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.509935 (E_RNA)
where:
Base-Base interactions energy: -141.471
where: short stacking energy: -57.149
Base-Backbone interact. energy: -0.258
local terms energy: -83.780660
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -14.399
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -211.868385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.868385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.029950 (E_RNA)
where:
Base-Base interactions energy: -142.260
where: short stacking energy: -56.389
Base-Backbone interact. energy: -0.103
local terms energy: -70.232173
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -11.447
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -195.099101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.099101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.370423 (E_RNA)
where:
Base-Base interactions energy: -126.036
where: short stacking energy: -41.875
Base-Backbone interact. energy: -0.796
local terms energy: -68.538516
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -15.764
flat angles C4'-P-C4' energy: -9.545
flat angles P-C4'-P energy: -15.758
tors. eta vs tors. theta energy: -12.077
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -211.091047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.091047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.302956 (E_RNA)
where:
Base-Base interactions energy: -135.209
where: short stacking energy: -48.379
Base-Backbone interact. energy: -0.931
local terms energy: -75.504220
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -12.299
flat angles P-C4'-P energy: -14.105
tors. eta vs tors. theta energy: -13.234
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -181.174261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.174261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.541098 (E_RNA)
where:
Base-Base interactions energy: -125.153
where: short stacking energy: -52.762
Base-Backbone interact. energy: -1.414
local terms energy: -56.501604
where:
bonds (distance) C4'-P energy: -6.671
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -9.105
tors. eta vs tors. theta energy: -7.771
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -182.505293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.505293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.712348 (E_RNA)
where:
Base-Base interactions energy: -129.865
where: short stacking energy: -51.153
Base-Backbone interact. energy: -0.716
local terms energy: -53.072689
where:
bonds (distance) C4'-P energy: -12.086
bonds (distance) P-C4' energy: -10.629
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -8.818
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -158.366155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.366155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.406265 (E_RNA)
where:
Base-Base interactions energy: -106.429
where: short stacking energy: -38.137
Base-Backbone interact. energy: -0.559
local terms energy: -54.449027
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -11.802
flat angles C4'-P-C4' energy: -10.442
flat angles P-C4'-P energy: -7.161
tors. eta vs tors. theta energy: -10.483
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -128.538831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.538831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.931924 (E_RNA)
where:
Base-Base interactions energy: -80.170
where: short stacking energy: -34.229
Base-Backbone interact. energy: -0.384
local terms energy: -55.377650
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -13.197
flat angles C4'-P-C4' energy: -8.139
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: 7.393 (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: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -233.269119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.269119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.330531 (E_RNA)
where:
Base-Base interactions energy: -151.519
where: short stacking energy: -66.816
Base-Backbone interact. energy: -0.287
local terms energy: -81.524809
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -16.958
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: 4
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -208.377904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.012111 (E_RNA)
where:
Base-Base interactions energy: -139.448
where: short stacking energy: -52.226
Base-Backbone interact. energy: -0.534
local terms energy: -69.029643
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -13.857
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -12.301
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: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -213.098298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.098298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.420934 (E_RNA)
where:
Base-Base interactions energy: -134.604
where: short stacking energy: -54.308
Base-Backbone interact. energy: -0.137
local terms energy: -78.680387
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -13.852
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: 7
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -187.770485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.770485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.174702 (E_RNA)
where:
Base-Base interactions energy: -125.944
where: short stacking energy: -46.494
Base-Backbone interact. energy: -0.702
local terms energy: -63.538548
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -11.923
flat angles P-C4'-P energy: -12.079
tors. eta vs tors. theta energy: -6.464
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -199.477253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.477253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.559267 (E_RNA)
where:
Base-Base interactions energy: -132.700
where: short stacking energy: -52.133
Base-Backbone interact. energy: -1.044
local terms energy: -67.218772
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -10.343
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -146.402541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.402541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.990423 (E_RNA)
where:
Base-Base interactions energy: -87.474
where: short stacking energy: -32.160
Base-Backbone interact. energy: -0.823
local terms energy: -62.460942
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -0.525
tors. eta vs tors. theta energy: -8.600
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -183.714813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.714813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.899053 (E_RNA)
where:
Base-Base interactions energy: -120.135
where: short stacking energy: -44.062
Base-Backbone interact. energy: 0.052
local terms energy: -63.816493
where:
bonds (distance) C4'-P energy: -14.793
bonds (distance) P-C4' energy: -15.920
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -12.242
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -128.711387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.711387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.661499 (E_RNA)
where:
Base-Base interactions energy: -89.752
where: short stacking energy: -30.953
Base-Backbone interact. energy: -0.279
local terms energy: -40.630894
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -9.420
flat angles P-C4'-P energy: 2.437
tors. eta vs tors. theta energy: -2.793
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: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -222.202317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.202317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.238351 (E_RNA)
where:
Base-Base interactions energy: -138.303
where: short stacking energy: -49.862
Base-Backbone interact. energy: -0.076
local terms energy: -83.858851
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -17.870
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -207.456930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.456930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.906033 (E_RNA)
where:
Base-Base interactions energy: -135.586
where: short stacking energy: -49.711
Base-Backbone interact. energy: -0.183
local terms energy: -72.137635
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -10.041
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: 3, replica: 7
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -197.397871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.397871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.659417 (E_RNA)
where:
Base-Base interactions energy: -124.296
where: short stacking energy: -50.855
Base-Backbone interact. energy: 1.069
local terms energy: -74.432437
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -12.718
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -202.392086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.905439 (E_RNA)
where:
Base-Base interactions energy: -132.026
where: short stacking energy: -45.381
Base-Backbone interact. energy: -0.431
local terms energy: -70.448570
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -15.699
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -15.566
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -202.916695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.919295 (E_RNA)
where:
Base-Base interactions energy: -136.404
where: short stacking energy: -49.927
Base-Backbone interact. energy: -0.744
local terms energy: -66.779513
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -13.135
flat angles C4'-P-C4' energy: -17.556
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -12.438
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -179.193242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.193242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.383789 (E_RNA)
where:
Base-Base interactions energy: -118.375
where: short stacking energy: -44.693
Base-Backbone interact. energy: -0.329
local terms energy: -63.679953
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -12.960
flat angles C4'-P-C4' energy: -14.255
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -10.269
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: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -185.259142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.545228 (E_RNA)
where:
Base-Base interactions energy: -121.268
where: short stacking energy: -42.678
Base-Backbone interact. energy: -0.559
local terms energy: -63.717588
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -13.601
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -11.598
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -127.297667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.297667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.509758 (E_RNA)
where:
Base-Base interactions energy: -79.508
where: short stacking energy: -32.406
Base-Backbone interact. energy: 0.594
local terms energy: -52.595667
where:
bonds (distance) C4'-P energy: -10.790
bonds (distance) P-C4' energy: -17.141
flat angles C4'-P-C4' energy: -12.932
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -3.697
Dist. restrs. and SS energy: 4.212 (S_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: 481
Temperature: 0.900000
Total energy: -236.483658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.483658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.919705 (E_RNA)
where:
Base-Base interactions energy: -150.007
where: short stacking energy: -69.219
Base-Backbone interact. energy: -0.061
local terms energy: -86.851644
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -17.329
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -18.340
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: 7
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -212.836199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.836199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.879018 (E_RNA)
where:
Base-Base interactions energy: -141.526
where: short stacking energy: -56.228
Base-Backbone interact. energy: -1.093
local terms energy: -70.354058
where:
bonds (distance) C4'-P energy: -11.388
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -11.727
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -212.254159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.526212 (E_RNA)
where:
Base-Base interactions energy: -144.630
where: short stacking energy: -57.876
Base-Backbone interact. energy: -0.916
local terms energy: -66.980489
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -12.718
flat angles C4'-P-C4' energy: -15.406
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -10.938
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: 4, replica: 5
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -193.491428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.491428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.129442 (E_RNA)
where:
Base-Base interactions energy: -129.396
where: short stacking energy: -48.437
Base-Backbone interact. energy: -0.179
local terms energy: -64.554864
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -10.610
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -12.341
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: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -200.148995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.148995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.258544 (E_RNA)
where:
Base-Base interactions energy: -134.131
where: short stacking energy: -51.741
Base-Backbone interact. energy: -0.510
local terms energy: -65.638134
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -11.741
flat angles P-C4'-P energy: -12.411
tors. eta vs tors. theta energy: -9.440
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -167.181250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.181250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.907095 (E_RNA)
where:
Base-Base interactions energy: -121.087
where: short stacking energy: -45.744
Base-Backbone interact. energy: -0.476
local terms energy: -50.344825
where:
bonds (distance) C4'-P energy: -17.391
bonds (distance) P-C4' energy: -14.364
flat angles C4'-P-C4' energy: -5.439
flat angles P-C4'-P energy: -4.042
tors. eta vs tors. theta energy: -9.109
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: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -161.006329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.006329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.726524 (E_RNA)
where:
Base-Base interactions energy: -107.446
where: short stacking energy: -42.224
Base-Backbone interact. energy: -0.589
local terms energy: -56.691596
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -11.721
flat angles C4'-P-C4' energy: -10.120
flat angles P-C4'-P energy: -6.582
tors. eta vs tors. theta energy: -13.422
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: 8, replica: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -122.996864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.996864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.001896 (E_RNA)
where:
Base-Base interactions energy: -80.705
where: short stacking energy: -29.471
Base-Backbone interact. energy: 0.163
local terms energy: -54.460148
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -9.141
flat angles C4'-P-C4' energy: -14.066
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: -5.605
Dist. restrs. and SS energy: 12.005 (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: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -235.513618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.513618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.592165 (E_RNA)
where:
Base-Base interactions energy: -150.803
where: short stacking energy: -70.348
Base-Backbone interact. energy: -0.101
local terms energy: -84.687824
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -20.506
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -17.915
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -207.286233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.286233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.803344 (E_RNA)
where:
Base-Base interactions energy: -139.169
where: short stacking energy: -52.466
Base-Backbone interact. energy: -1.014
local terms energy: -67.619634
where:
bonds (distance) C4'-P energy: -12.162
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -10.650
tors. eta vs tors. theta energy: -10.147
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -202.808247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.744306 (E_RNA)
where:
Base-Base interactions energy: -130.181
where: short stacking energy: -53.576
Base-Backbone interact. energy: -0.176
local terms energy: -73.386929
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -13.083
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -203.906332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.017444 (E_RNA)
where:
Base-Base interactions energy: -136.721
where: short stacking energy: -47.256
Base-Backbone interact. energy: -0.771
local terms energy: -66.524590
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -12.490
flat angles C4'-P-C4' energy: -15.159
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -12.448
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -193.719896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.719896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.039724 (E_RNA)
where:
Base-Base interactions energy: -121.805
where: short stacking energy: -50.116
Base-Backbone interact. energy: -0.434
local terms energy: -72.854082
where:
bonds (distance) C4'-P energy: -14.990
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -7.659
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -185.406520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.260146 (E_RNA)
where:
Base-Base interactions energy: -117.586
where: short stacking energy: -41.386
Base-Backbone interact. energy: -0.323
local terms energy: -68.351015
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -13.770
Dist. restrs. and SS energy: 0.854 (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: 482
Temperature: 1.285714
Total energy: -171.166120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.371665 (E_RNA)
where:
Base-Base interactions energy: -112.335
where: short stacking energy: -40.890
Base-Backbone interact. energy: -0.813
local terms energy: -60.371197
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -12.963
flat angles P-C4'-P energy: -5.472
tors. eta vs tors. theta energy: -11.566
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -151.303421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.303421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.941588 (E_RNA)
where:
Base-Base interactions energy: -100.499
where: short stacking energy: -36.096
Base-Backbone interact. energy: 0.530
local terms energy: -55.972029
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -14.174
flat angles C4'-P-C4' energy: -10.929
flat angles P-C4'-P energy: -9.944
tors. eta vs tors. theta energy: -6.670
Dist. restrs. and SS energy: 4.638 (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: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -233.064241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.210947 (E_RNA)
where:
Base-Base interactions energy: -150.336
where: short stacking energy: -68.032
Base-Backbone interact. energy: 0.497
local terms energy: -83.371870
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -11.845
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -19.797
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -218.005074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.005074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.600638 (E_RNA)
where:
Base-Base interactions energy: -144.747
where: short stacking energy: -60.933
Base-Backbone interact. energy: 1.119
local terms energy: -74.972287
where:
bonds (distance) C4'-P energy: -15.583
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -14.244
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -15.378
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: 3, replica: 7
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -218.909072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.909072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.258823 (E_RNA)
where:
Base-Base interactions energy: -147.192
where: short stacking energy: -58.234
Base-Backbone interact. energy: -1.394
local terms energy: -70.672517
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -14.701
flat angles C4'-P-C4' energy: -15.742
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -13.299
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -208.986501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.148455 (E_RNA)
where:
Base-Base interactions energy: -131.311
where: short stacking energy: -47.598
Base-Backbone interact. energy: -0.478
local terms energy: -77.358745
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -12.016
tors. eta vs tors. theta energy: -11.971
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: 5, replica: 3
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -182.729514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.729514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.491820 (E_RNA)
where:
Base-Base interactions energy: -118.252
where: short stacking energy: -48.000
Base-Backbone interact. energy: -0.368
local terms energy: -65.871327
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -9.779
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -8.573
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -180.456657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.456657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.854837 (E_RNA)
where:
Base-Base interactions energy: -118.788
where: short stacking energy: -41.118
Base-Backbone interact. energy: 0.242
local terms energy: -63.085208
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -15.429
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -8.845
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -157.152779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.152779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.849976 (E_RNA)
where:
Base-Base interactions energy: -104.195
where: short stacking energy: -37.822
Base-Backbone interact. energy: -0.407
local terms energy: -54.247332
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -0.512
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -10.196
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: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -116.897467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.897467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.393753 (E_RNA)
where:
Base-Base interactions energy: -78.880
where: short stacking energy: -26.998
Base-Backbone interact. energy: 1.315
local terms energy: -44.828779
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -6.995
flat angles P-C4'-P energy: -4.586
tors. eta vs tors. theta energy: -1.313
Dist. restrs. and SS energy: 5.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -218.212235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.417272 (E_RNA)
where:
Base-Base interactions energy: -142.061
where: short stacking energy: -54.391
Base-Backbone interact. energy: -0.105
local terms energy: -76.570610
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -19.220
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -11.759
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -226.158083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.581275 (E_RNA)
where:
Base-Base interactions energy: -145.743
where: short stacking energy: -63.608
Base-Backbone interact. energy: 0.017
local terms energy: -80.854350
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -15.730
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -216.896838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.896838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.063445 (E_RNA)
where:
Base-Base interactions energy: -141.787
where: short stacking energy: -54.405
Base-Backbone interact. energy: -1.012
local terms energy: -74.264527
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -9.739
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -207.235693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.235693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.402076 (E_RNA)
where:
Base-Base interactions energy: -134.086
where: short stacking energy: -56.794
Base-Backbone interact. energy: -0.636
local terms energy: -73.680306
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -7.090
tors. eta vs tors. theta energy: -14.258
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: 5, replica: 3
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -195.867855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.867855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.806117 (E_RNA)
where:
Base-Base interactions energy: -131.946
where: short stacking energy: -50.191
Base-Backbone interact. energy: -0.733
local terms energy: -64.126940
where:
bonds (distance) C4'-P energy: -7.483
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -14.428
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: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -187.844304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.844304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.918481 (E_RNA)
where:
Base-Base interactions energy: -129.698
where: short stacking energy: -45.976
Base-Backbone interact. energy: 0.398
local terms energy: -58.618923
where:
bonds (distance) C4'-P energy: 0.026
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -11.438
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -163.283388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.283388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.110034 (E_RNA)
where:
Base-Base interactions energy: -99.607
where: short stacking energy: -37.134
Base-Backbone interact. energy: 1.804
local terms energy: -67.306484
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -14.838
flat angles C4'-P-C4' energy: -13.132
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -10.089
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -132.950101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.594654 (E_RNA)
where:
Base-Base interactions energy: -77.566
where: short stacking energy: -26.932
Base-Backbone interact. energy: -0.055
local terms energy: -62.973718
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -8.114
tors. eta vs tors. theta energy: -6.163
Dist. restrs. and SS energy: 7.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -219.344818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.344818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.754610 (E_RNA)
where:
Base-Base interactions energy: -143.199
where: short stacking energy: -56.666
Base-Backbone interact. energy: -0.368
local terms energy: -76.242905
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -16.103
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -219.912185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.166680 (E_RNA)
where:
Base-Base interactions energy: -142.121
where: short stacking energy: -57.917
Base-Backbone interact. energy: 0.116
local terms energy: -78.161402
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -18.720
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -202.443816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.443816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.739988 (E_RNA)
where:
Base-Base interactions energy: -132.304
where: short stacking energy: -46.439
Base-Backbone interact. energy: -1.307
local terms energy: -69.128991
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -11.089
tors. eta vs tors. theta energy: -8.969
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -200.051507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.051507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.308397 (E_RNA)
where:
Base-Base interactions energy: -134.620
where: short stacking energy: -46.117
Base-Backbone interact. energy: -0.783
local terms energy: -64.905053
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -15.090
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -10.321
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -196.258499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.258499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.501418 (E_RNA)
where:
Base-Base interactions energy: -128.135
where: short stacking energy: -50.995
Base-Backbone interact. energy: -0.502
local terms energy: -67.864425
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -12.915
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: 8
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -192.423440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.423440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.817553 (E_RNA)
where:
Base-Base interactions energy: -125.473
where: short stacking energy: -48.108
Base-Backbone interact. energy: -0.298
local terms energy: -67.620303
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -13.176
flat angles P-C4'-P energy: -8.020
tors. eta vs tors. theta energy: -14.008
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -145.077534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.798369 (E_RNA)
where:
Base-Base interactions energy: -98.846
where: short stacking energy: -42.965
Base-Backbone interact. energy: -0.473
local terms energy: -51.479335
where:
bonds (distance) C4'-P energy: -11.425
bonds (distance) P-C4' energy: -10.732
flat angles C4'-P-C4' energy: -9.341
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -11.548
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -131.440566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.753464 (E_RNA)
where:
Base-Base interactions energy: -76.498
where: short stacking energy: -25.408
Base-Backbone interact. energy: 0.458
local terms energy: -57.713233
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -13.481
flat angles C4'-P-C4' energy: -12.480
flat angles P-C4'-P energy: -7.811
tors. eta vs tors. theta energy: -4.820
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: 1, replica: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -217.845589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.845589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.372457 (E_RNA)
where:
Base-Base interactions energy: -145.338
where: short stacking energy: -61.963
Base-Backbone interact. energy: -0.039
local terms energy: -72.995708
where:
bonds (distance) C4'-P energy: -9.424
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -14.054
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -19.676
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -218.422572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.657020 (E_RNA)
where:
Base-Base interactions energy: -136.606
where: short stacking energy: -56.964
Base-Backbone interact. energy: -0.157
local terms energy: -81.894526
where:
bonds (distance) C4'-P energy: -15.816
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -17.080
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -16.093
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -210.956811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.956811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.410123 (E_RNA)
where:
Base-Base interactions energy: -134.648
where: short stacking energy: -51.363
Base-Backbone interact. energy: -0.804
local terms energy: -75.958412
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -10.890
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -196.488321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.603001 (E_RNA)
where:
Base-Base interactions energy: -134.249
where: short stacking energy: -46.659
Base-Backbone interact. energy: -0.970
local terms energy: -61.383599
where:
bonds (distance) C4'-P energy: -11.399
bonds (distance) P-C4' energy: -12.869
flat angles C4'-P-C4' energy: -15.047
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -10.562
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: 486
Temperature: 1.157143
Total energy: -182.667881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.836147 (E_RNA)
where:
Base-Base interactions energy: -121.950
where: short stacking energy: -46.777
Base-Backbone interact. energy: -0.689
local terms energy: -62.634248
where:
bonds (distance) C4'-P energy: -16.795
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -15.242
flat angles P-C4'-P energy: -8.771
tors. eta vs tors. theta energy: -7.659
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -203.852458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.852458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.990359 (E_RNA)
where:
Base-Base interactions energy: -133.290
where: short stacking energy: -54.404
Base-Backbone interact. energy: -0.477
local terms energy: -71.872938
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -10.842
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -158.365988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.365988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.729233 (E_RNA)
where:
Base-Base interactions energy: -104.297
where: short stacking energy: -47.798
Base-Backbone interact. energy: -0.018
local terms energy: -55.413862
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -12.700
flat angles C4'-P-C4' energy: -9.108
flat angles P-C4'-P energy: -6.952
tors. eta vs tors. theta energy: -11.790
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -122.602704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.602704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.776108 (E_RNA)
where:
Base-Base interactions energy: -81.927
where: short stacking energy: -29.795
Base-Backbone interact. energy: -0.370
local terms energy: -46.797785
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -11.468
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -2.347
Dist. restrs. and SS energy: 6.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -220.748799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.748799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.159383 (E_RNA)
where:
Base-Base interactions energy: -138.519
where: short stacking energy: -58.846
Base-Backbone interact. energy: -0.549
local terms energy: -82.933333
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -20.940
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -230.250252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.250252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.671539 (E_RNA)
where:
Base-Base interactions energy: -145.974
where: short stacking energy: -70.160
Base-Backbone interact. energy: -0.012
local terms energy: -85.061821
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -16.418
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -19.689
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -212.868043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.868043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.377281 (E_RNA)
where:
Base-Base interactions energy: -143.506
where: short stacking energy: -61.838
Base-Backbone interact. energy: -0.618
local terms energy: -70.995913
where:
bonds (distance) C4'-P energy: -13.082
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -12.496
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -212.961981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.961981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.021079 (E_RNA)
where:
Base-Base interactions energy: -139.054
where: short stacking energy: -48.564
Base-Backbone interact. energy: -1.267
local terms energy: -72.700439
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -10.984
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -173.765582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.765582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.366489 (E_RNA)
where:
Base-Base interactions energy: -118.299
where: short stacking energy: -46.290
Base-Backbone interact. energy: -0.225
local terms energy: -59.316440
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -7.377
flat angles P-C4'-P energy: -9.083
tors. eta vs tors. theta energy: -6.891
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -195.035495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.035495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.239913 (E_RNA)
where:
Base-Base interactions energy: -131.147
where: short stacking energy: -47.448
Base-Backbone interact. energy: -0.501
local terms energy: -64.170229
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -12.948
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -10.032
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -146.834111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.834111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.527204 (E_RNA)
where:
Base-Base interactions energy: -92.438
where: short stacking energy: -39.337
Base-Backbone interact. energy: -0.016
local terms energy: -60.440889
where:
bonds (distance) C4'-P energy: -10.398
bonds (distance) P-C4' energy: -15.734
flat angles C4'-P-C4' energy: -11.989
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -10.676
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -127.355408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.355408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.489413 (E_RNA)
where:
Base-Base interactions energy: -76.018
where: short stacking energy: -34.731
Base-Backbone interact. energy: -0.277
local terms energy: -57.193875
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -9.584
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 6.134 (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: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -227.509465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.509465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.574796 (E_RNA)
where:
Base-Base interactions energy: -151.564
where: short stacking energy: -65.336
Base-Backbone interact. energy: -0.006
local terms energy: -76.005318
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -11.915
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -17.305
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -242.860372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.860372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.206462 (E_RNA)
where:
Base-Base interactions energy: -159.310
where: short stacking energy: -73.949
Base-Backbone interact. energy: -0.336
local terms energy: -84.828752
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -14.392
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -23.932
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -201.109851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.109851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.449292 (E_RNA)
where:
Base-Base interactions energy: -137.904
where: short stacking energy: -45.031
Base-Backbone interact. energy: -1.050
local terms energy: -62.711999
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -13.178
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -10.886
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -194.881248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.881248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.810797 (E_RNA)
where:
Base-Base interactions energy: -124.494
where: short stacking energy: -50.552
Base-Backbone interact. energy: -0.748
local terms energy: -71.570976
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -10.401
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -15.858
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -199.103992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.103992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.404654 (E_RNA)
where:
Base-Base interactions energy: -132.594
where: short stacking energy: -56.275
Base-Backbone interact. energy: 0.435
local terms energy: -67.245628
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -12.181
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -12.621
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -174.007268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.477144 (E_RNA)
where:
Base-Base interactions energy: -108.823
where: short stacking energy: -33.716
Base-Backbone interact. energy: -0.456
local terms energy: -65.244227
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -13.748
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -8.000
Dist. restrs. and SS energy: 0.470 (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: 1
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -147.838165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.409737 (E_RNA)
where:
Base-Base interactions energy: -91.876
where: short stacking energy: -32.827
Base-Backbone interact. energy: -0.155
local terms energy: -60.268856
where:
bonds (distance) C4'-P energy: -15.787
bonds (distance) P-C4' energy: -10.139
flat angles C4'-P-C4' energy: -13.314
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -10.762
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -115.387969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.387969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.730226 (E_RNA)
where:
Base-Base interactions energy: -67.726
where: short stacking energy: -28.320
Base-Backbone interact. energy: 0.413
local terms energy: -52.417330
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -7.512
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -7.148
tors. eta vs tors. theta energy: -7.586
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -228.101355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.101355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.361950 (E_RNA)
where:
Base-Base interactions energy: -152.348
where: short stacking energy: -65.719
Base-Backbone interact. energy: -0.133
local terms energy: -75.880858
where:
bonds (distance) C4'-P energy: -11.474
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -17.565
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -239.884568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.261176 (E_RNA)
where:
Base-Base interactions energy: -154.805
where: short stacking energy: -70.902
Base-Backbone interact. energy: -0.461
local terms energy: -86.181629
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -18.034
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -21.636
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -198.707281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.140116 (E_RNA)
where:
Base-Base interactions energy: -131.108
where: short stacking energy: -43.814
Base-Backbone interact. energy: -0.848
local terms energy: -67.274663
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -14.847
flat angles C4'-P-C4' energy: -14.353
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -10.818
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -203.243183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.382440 (E_RNA)
where:
Base-Base interactions energy: -137.192
where: short stacking energy: -56.416
Base-Backbone interact. energy: -1.013
local terms energy: -65.178078
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -13.756
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -4.962
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -183.199559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.199559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.064262 (E_RNA)
where:
Base-Base interactions energy: -114.739
where: short stacking energy: -45.038
Base-Backbone interact. energy: 0.010
local terms energy: -70.048525
where:
bonds (distance) C4'-P energy: -12.354
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -16.985
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -8.557
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -165.278646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.397646 (E_RNA)
where:
Base-Base interactions energy: -105.321
where: short stacking energy: -40.550
Base-Backbone interact. energy: -0.809
local terms energy: -62.267569
where:
bonds (distance) C4'-P energy: -18.570
bonds (distance) P-C4' energy: -10.303
flat angles C4'-P-C4' energy: -14.080
flat angles P-C4'-P energy: -9.606
tors. eta vs tors. theta energy: -9.709
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: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -146.705395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.705395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.300035 (E_RNA)
where:
Base-Base interactions energy: -91.838
where: short stacking energy: -39.703
Base-Backbone interact. energy: -0.070
local terms energy: -56.580285
where:
bonds (distance) C4'-P energy: -12.305
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -8.808
flat angles P-C4'-P energy: -4.423
tors. eta vs tors. theta energy: -12.201
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -94.228848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.965566 (E_RNA)
where:
Base-Base interactions energy: -62.969
where: short stacking energy: -22.399
Base-Backbone interact. energy: 3.190
local terms energy: -44.444753
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -14.689
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: 1.176
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 9.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -243.759579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.771956 (E_RNA)
where:
Base-Base interactions energy: -158.472
where: short stacking energy: -74.309
Base-Backbone interact. energy: -0.393
local terms energy: -85.049052
where:
bonds (distance) C4'-P energy: -12.625
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -21.844
Dist. restrs. and SS energy: 0.012 (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: 2
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -223.890417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.343490 (E_RNA)
where:
Base-Base interactions energy: -142.876
where: short stacking energy: -64.651
Base-Backbone interact. energy: -0.014
local terms energy: -81.510539
where:
bonds (distance) C4'-P energy: -19.041
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -18.106
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -222.472414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.719218 (E_RNA)
where:
Base-Base interactions energy: -146.097
where: short stacking energy: -56.488
Base-Backbone interact. energy: -0.035
local terms energy: -76.587237
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -14.882
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: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -203.335483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.640931 (E_RNA)
where:
Base-Base interactions energy: -137.725
where: short stacking energy: -46.659
Base-Backbone interact. energy: -0.556
local terms energy: -65.360169
where:
bonds (distance) C4'-P energy: -7.327
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -11.701
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -188.953096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.603925 (E_RNA)
where:
Base-Base interactions energy: -125.738
where: short stacking energy: -42.707
Base-Backbone interact. energy: -1.343
local terms energy: -63.523478
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -13.196
flat angles P-C4'-P energy: -10.306
tors. eta vs tors. theta energy: -8.818
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: 6, replica: 4
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -192.434177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.434177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.384901 (E_RNA)
where:
Base-Base interactions energy: -125.691
where: short stacking energy: -42.705
Base-Backbone interact. energy: -0.483
local terms energy: -67.742451
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -13.904
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -12.154
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -162.075130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.075130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.339372 (E_RNA)
where:
Base-Base interactions energy: -107.504
where: short stacking energy: -36.811
Base-Backbone interact. energy: -0.026
local terms energy: -57.457836
where:
bonds (distance) C4'-P energy: -15.102
bonds (distance) P-C4' energy: -12.228
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -8.857
tors. eta vs tors. theta energy: -6.820
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -83.959106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.959106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.033539 (E_RNA)
where:
Base-Base interactions energy: -43.877
where: short stacking energy: -16.725
Base-Backbone interact. energy: -0.853
local terms energy: -50.303442
where:
bonds (distance) C4'-P energy: -15.168
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -8.646
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -0.590
Dist. restrs. and SS energy: 11.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -241.339531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.339531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.476993 (E_RNA)
where:
Base-Base interactions energy: -166.243
where: short stacking energy: -71.831
Base-Backbone interact. energy: -0.254
local terms energy: -74.981271
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -9.030
tors. eta vs tors. theta energy: -21.456
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -221.120112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.589201 (E_RNA)
where:
Base-Base interactions energy: -145.851
where: short stacking energy: -59.510
Base-Backbone interact. energy: -1.611
local terms energy: -74.127042
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -13.741
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -200.989905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.989905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.455943 (E_RNA)
where:
Base-Base interactions energy: -140.848
where: short stacking energy: -56.636
Base-Backbone interact. energy: -0.324
local terms energy: -61.284487
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -10.407
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -1.562
tors. eta vs tors. theta energy: -15.402
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: 4, replica: 8
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -213.947528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.947528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.050901 (E_RNA)
where:
Base-Base interactions energy: -140.818
where: short stacking energy: -49.995
Base-Backbone interact. energy: -0.498
local terms energy: -72.734386
where:
bonds (distance) C4'-P energy: -13.328
bonds (distance) P-C4' energy: -15.479
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -204.513864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.513864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.684653 (E_RNA)
where:
Base-Base interactions energy: -126.107
where: short stacking energy: -55.742
Base-Backbone interact. energy: -0.563
local terms energy: -79.391490
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -18.603
flat angles C4'-P-C4' energy: -15.060
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -190.830697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.060059 (E_RNA)
where:
Base-Base interactions energy: -125.037
where: short stacking energy: -43.655
Base-Backbone interact. energy: 0.261
local terms energy: -66.284322
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -15.000
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -7.414
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -166.547213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.547213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.790290 (E_RNA)
where:
Base-Base interactions energy: -107.307
where: short stacking energy: -46.054
Base-Backbone interact. energy: -0.172
local terms energy: -62.310505
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -14.327
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -4.852
tors. eta vs tors. theta energy: -9.969
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: 8, replica: 6
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -78.177251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.317200 (E_RNA)
where:
Base-Base interactions energy: -43.877
where: short stacking energy: -19.182
Base-Backbone interact. energy: 1.245
local terms energy: -46.684504
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -11.505
flat angles P-C4'-P energy: -7.742
tors. eta vs tors. theta energy: -2.599
Dist. restrs. and SS energy: 11.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -224.796879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.796879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.808683 (E_RNA)
where:
Base-Base interactions energy: -146.752
where: short stacking energy: -61.894
Base-Backbone interact. energy: -1.851
local terms energy: -76.206333
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -14.430
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -246.366745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.366745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.404009 (E_RNA)
where:
Base-Base interactions energy: -161.404
where: short stacking energy: -73.033
Base-Backbone interact. energy: 0.120
local terms energy: -85.120462
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -215.221762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.221762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.459948 (E_RNA)
where:
Base-Base interactions energy: -133.475
where: short stacking energy: -55.155
Base-Backbone interact. energy: -0.296
local terms energy: -81.688801
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -16.498
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -204.126987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.596464 (E_RNA)
where:
Base-Base interactions energy: -134.076
where: short stacking energy: -51.791
Base-Backbone interact. energy: -0.394
local terms energy: -70.126936
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -14.338
flat angles C4'-P-C4' energy: -14.774
flat angles P-C4'-P energy: -9.314
tors. eta vs tors. theta energy: -14.132
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: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -200.811300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.811300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.907315 (E_RNA)
where:
Base-Base interactions energy: -144.296
where: short stacking energy: -58.039
Base-Backbone interact. energy: -0.717
local terms energy: -56.362506
where:
bonds (distance) C4'-P energy: -10.811
bonds (distance) P-C4' energy: -9.891
flat angles C4'-P-C4' energy: -12.821
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -194.275935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.275935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.844026 (E_RNA)
where:
Base-Base interactions energy: -135.993
where: short stacking energy: -57.382
Base-Backbone interact. energy: 1.109
local terms energy: -59.960460
where:
bonds (distance) C4'-P energy: -3.485
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -16.044
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -13.680
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -155.225351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.518917 (E_RNA)
where:
Base-Base interactions energy: -97.109
where: short stacking energy: -31.707
Base-Backbone interact. energy: -0.074
local terms energy: -61.336333
where:
bonds (distance) C4'-P energy: -10.588
bonds (distance) P-C4' energy: -12.056
flat angles C4'-P-C4' energy: -8.761
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -17.630
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -80.404817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.404817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.696272 (E_RNA)
where:
Base-Base interactions energy: -37.734
where: short stacking energy: -19.835
Base-Backbone interact. energy: -0.587
local terms energy: -52.375724
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -17.876
flat angles C4'-P-C4' energy: -12.449
flat angles P-C4'-P energy: -8.253
tors. eta vs tors. theta energy: 2.222
Dist. restrs. and SS energy: 10.291 (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: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -228.058785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.341304 (E_RNA)
where:
Base-Base interactions energy: -148.732
where: short stacking energy: -65.467
Base-Backbone interact. energy: -0.745
local terms energy: -78.864480
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -8.675
tors. eta vs tors. theta energy: -14.957
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -232.405482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.405482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.556786 (E_RNA)
where:
Base-Base interactions energy: -152.288
where: short stacking energy: -67.604
Base-Backbone interact. energy: -0.465
local terms energy: -79.803037
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -8.010
tors. eta vs tors. theta energy: -20.546
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -196.134515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.134515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.438156 (E_RNA)
where:
Base-Base interactions energy: -130.171
where: short stacking energy: -50.935
Base-Backbone interact. energy: -0.607
local terms energy: -65.660118
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -9.475
tors. eta vs tors. theta energy: -8.827
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -207.983627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.494459 (E_RNA)
where:
Base-Base interactions energy: -132.948
where: short stacking energy: -57.102
Base-Backbone interact. energy: -0.233
local terms energy: -76.008297
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -17.382
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -15.958
Dist. restrs. and SS energy: 0.511 (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: 7
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -179.393787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.782979 (E_RNA)
where:
Base-Base interactions energy: -121.447
where: short stacking energy: -45.271
Base-Backbone interact. energy: -0.808
local terms energy: -57.527717
where:
bonds (distance) C4'-P energy: -10.826
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -11.082
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -8.636
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -181.239899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.239899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.187239 (E_RNA)
where:
Base-Base interactions energy: -114.931
where: short stacking energy: -55.827
Base-Backbone interact. energy: -0.054
local terms energy: -73.718348
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -17.949
flat angles P-C4'-P energy: -5.862
tors. eta vs tors. theta energy: -16.439
Dist. restrs. and SS energy: 6.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -169.853271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.195409 (E_RNA)
where:
Base-Base interactions energy: -117.399
where: short stacking energy: -45.459
Base-Backbone interact. energy: -0.291
local terms energy: -56.505037
where:
bonds (distance) C4'-P energy: -9.504
bonds (distance) P-C4' energy: -13.926
flat angles C4'-P-C4' energy: -12.586
flat angles P-C4'-P energy: -8.561
tors. eta vs tors. theta energy: -11.927
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -78.944279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.944279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.136242 (E_RNA)
where:
Base-Base interactions energy: -46.276
where: short stacking energy: -17.704
Base-Backbone interact. energy: -0.296
local terms energy: -50.563648
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -8.899
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: 0.033
Dist. restrs. and SS energy: 18.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -235.673119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.673119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.299082 (E_RNA)
where:
Base-Base interactions energy: -151.020
where: short stacking energy: -62.409
Base-Backbone interact. energy: 0.139
local terms energy: -85.418698
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -18.221
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -221.639857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.639857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.163898 (E_RNA)
where:
Base-Base interactions energy: -141.232
where: short stacking energy: -62.927
Base-Backbone interact. energy: -1.284
local terms energy: -79.647863
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -10.704
tors. eta vs tors. theta energy: -16.398
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: 2
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -208.051251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.051251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.556173 (E_RNA)
where:
Base-Base interactions energy: -133.968
where: short stacking energy: -48.112
Base-Backbone interact. energy: -0.295
local terms energy: -74.292738
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -12.374
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -194.326572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.326572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.985129 (E_RNA)
where:
Base-Base interactions energy: -128.185
where: short stacking energy: -52.506
Base-Backbone interact. energy: -1.301
local terms energy: -65.499246
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -12.106
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -13.347
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: 1
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -177.541462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.541462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.608834 (E_RNA)
where:
Base-Base interactions energy: -113.736
where: short stacking energy: -38.754
Base-Backbone interact. energy: -0.012
local terms energy: -66.994321
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -13.462
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -13.908
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -197.012435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.546813 (E_RNA)
where:
Base-Base interactions energy: -126.097
where: short stacking energy: -51.188
Base-Backbone interact. energy: -0.128
local terms energy: -71.523349
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -14.043
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -12.838
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -161.214924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.214924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.834970 (E_RNA)
where:
Base-Base interactions energy: -108.748
where: short stacking energy: -33.722
Base-Backbone interact. energy: 0.977
local terms energy: -54.064295
where:
bonds (distance) C4'-P energy: -17.772
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -3.927
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -6.909
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: 6
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -70.439329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.439329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.404325 (E_RNA)
where:
Base-Base interactions energy: -38.299
where: short stacking energy: -11.891
Base-Backbone interact. energy: -0.135
local terms energy: -43.640505
where:
bonds (distance) C4'-P energy: -11.105
bonds (distance) P-C4' energy: -14.221
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -6.835
tors. eta vs tors. theta energy: 3.118
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -235.772135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.772135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.031126 (E_RNA)
where:
Base-Base interactions energy: -146.794
where: short stacking energy: -59.849
Base-Backbone interact. energy: -0.377
local terms energy: -89.041868
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -19.738
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -227.762475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.811099 (E_RNA)
where:
Base-Base interactions energy: -145.413
where: short stacking energy: -56.028
Base-Backbone interact. energy: -1.111
local terms energy: -81.287309
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -13.906
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -15.930
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: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -219.267175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.267175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.337556 (E_RNA)
where:
Base-Base interactions energy: -142.978
where: short stacking energy: -53.818
Base-Backbone interact. energy: -0.264
local terms energy: -76.095501
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -15.157
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -13.483
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -214.955231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.071302 (E_RNA)
where:
Base-Base interactions energy: -136.677
where: short stacking energy: -59.071
Base-Backbone interact. energy: -0.052
local terms energy: -79.467691
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -12.716
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -18.261
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -191.649785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.649785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.200149 (E_RNA)
where:
Base-Base interactions energy: -126.986
where: short stacking energy: -47.747
Base-Backbone interact. energy: -0.459
local terms energy: -64.755868
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: -10.121
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -193.447738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.049474 (E_RNA)
where:
Base-Base interactions energy: -132.970
where: short stacking energy: -49.756
Base-Backbone interact. energy: -1.127
local terms energy: -59.952535
where:
bonds (distance) C4'-P energy: -10.683
bonds (distance) P-C4' energy: -14.137
flat angles C4'-P-C4' energy: -9.932
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -13.664
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: 4
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -170.895308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.895308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.616046 (E_RNA)
where:
Base-Base interactions energy: -118.510
where: short stacking energy: -41.131
Base-Backbone interact. energy: -0.739
local terms energy: -52.366476
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -12.324
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -5.030
tors. eta vs tors. theta energy: -9.570
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: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -80.286060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.041145 (E_RNA)
where:
Base-Base interactions energy: -49.142
where: short stacking energy: -12.435
Base-Backbone interact. energy: -0.879
local terms energy: -39.220393
where:
bonds (distance) C4'-P energy: -13.352
bonds (distance) P-C4' energy: -13.573
flat angles C4'-P-C4' energy: -8.886
flat angles P-C4'-P energy: -2.415
tors. eta vs tors. theta energy: -0.994
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -232.445811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.445811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.227313 (E_RNA)
where:
Base-Base interactions energy: -146.036
where: short stacking energy: -66.598
Base-Backbone interact. energy: -0.645
local terms energy: -86.546597
where:
bonds (distance) C4'-P energy: -17.445
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -18.160
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -19.580
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: 2, replica: 3
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -209.380604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.380604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.960372 (E_RNA)
where:
Base-Base interactions energy: -138.274
where: short stacking energy: -57.945
Base-Backbone interact. energy: -1.383
local terms energy: -70.303139
where:
bonds (distance) C4'-P energy: -11.177
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -15.128
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -13.670
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -221.131104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.131104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.985786 (E_RNA)
where:
Base-Base interactions energy: -148.876
where: short stacking energy: -69.266
Base-Backbone interact. energy: -0.097
local terms energy: -73.110838
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -13.981
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -12.702
tors. eta vs tors. theta energy: -17.713
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -209.266435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.110839 (E_RNA)
where:
Base-Base interactions energy: -140.417
where: short stacking energy: -55.905
Base-Backbone interact. energy: -0.527
local terms energy: -70.419688
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -200.243596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.243596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.363214 (E_RNA)
where:
Base-Base interactions energy: -131.992
where: short stacking energy: -46.498
Base-Backbone interact. energy: -0.899
local terms energy: -67.820634
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -12.296
flat angles P-C4'-P energy: -11.533
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -192.847348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.847348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.034549 (E_RNA)
where:
Base-Base interactions energy: -122.561
where: short stacking energy: -47.664
Base-Backbone interact. energy: -0.464
local terms energy: -70.009445
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -14.896
flat angles P-C4'-P energy: -8.710
tors. eta vs tors. theta energy: -10.245
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -166.638237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.638237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.279984 (E_RNA)
where:
Base-Base interactions energy: -109.555
where: short stacking energy: -36.871
Base-Backbone interact. energy: -0.373
local terms energy: -57.352101
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -9.073
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -5.794
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -110.579015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.579015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.425292 (E_RNA)
where:
Base-Base interactions energy: -66.099
where: short stacking energy: -26.915
Base-Backbone interact. energy: -0.121
local terms energy: -56.326552
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -9.915
flat angles C4'-P-C4' energy: -9.086
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -7.000
Dist. restrs. and SS energy: 9.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -241.953085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.953085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.107859 (E_RNA)
where:
Base-Base interactions energy: -159.289
where: short stacking energy: -72.347
Base-Backbone interact. energy: 0.441
local terms energy: -83.402788
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -20.925
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -217.117826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.117826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.375719 (E_RNA)
where:
Base-Base interactions energy: -139.986
where: short stacking energy: -54.092
Base-Backbone interact. energy: -1.452
local terms energy: -75.938468
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -16.611
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -10.368
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -229.087762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.087762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.613561 (E_RNA)
where:
Base-Base interactions energy: -149.052
where: short stacking energy: -74.571
Base-Backbone interact. energy: -0.002
local terms energy: -80.823261
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -15.150
flat angles C4'-P-C4' energy: -14.994
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -21.863
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -212.644467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.644467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.730934 (E_RNA)
where:
Base-Base interactions energy: -139.142
where: short stacking energy: -56.396
Base-Backbone interact. energy: -1.377
local terms energy: -72.381911
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -11.598
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -200.564397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.564397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.796612 (E_RNA)
where:
Base-Base interactions energy: -136.944
where: short stacking energy: -57.185
Base-Backbone interact. energy: -0.548
local terms energy: -67.093644
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -12.025
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -13.137
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -171.149343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.117493 (E_RNA)
where:
Base-Base interactions energy: -124.278
where: short stacking energy: -44.377
Base-Backbone interact. energy: -0.081
local terms energy: -49.483328
where:
bonds (distance) C4'-P energy: -12.861
bonds (distance) P-C4' energy: -5.501
flat angles C4'-P-C4' energy: -12.973
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -170.517478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.517478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.740355 (E_RNA)
where:
Base-Base interactions energy: -119.717
where: short stacking energy: -41.740
Base-Backbone interact. energy: 0.902
local terms energy: -51.924585
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -12.467
flat angles C4'-P-C4' energy: -8.952
flat angles P-C4'-P energy: -4.957
tors. eta vs tors. theta energy: -9.065
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -85.946204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.946204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.140813 (E_RNA)
where:
Base-Base interactions energy: -37.464
where: short stacking energy: -11.086
Base-Backbone interact. energy: 1.077
local terms energy: -57.765101
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -16.814
flat angles P-C4'-P energy: -10.015
tors. eta vs tors. theta energy: 0.748
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -237.422822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.777515 (E_RNA)
where:
Base-Base interactions energy: -154.269
where: short stacking energy: -70.157
Base-Backbone interact. energy: -0.277
local terms energy: -83.231167
where:
bonds (distance) C4'-P energy: -10.958
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -16.014
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -24.114
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: 3
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -220.151033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.151033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.287518 (E_RNA)
where:
Base-Base interactions energy: -144.987
where: short stacking energy: -50.935
Base-Backbone interact. energy: -1.250
local terms energy: -74.050202
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -11.252
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -231.177811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.177811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.664368 (E_RNA)
where:
Base-Base interactions energy: -158.360
where: short stacking energy: -73.042
Base-Backbone interact. energy: -0.004
local terms energy: -73.300005
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -9.920
flat angles C4'-P-C4' energy: -14.171
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -20.898
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -201.184509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.184509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.209583 (E_RNA)
where:
Base-Base interactions energy: -139.238
where: short stacking energy: -60.285
Base-Backbone interact. energy: 1.358
local terms energy: -63.329893
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -11.110
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -9.946
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -178.985310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.985310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.588562 (E_RNA)
where:
Base-Base interactions energy: -122.273
where: short stacking energy: -43.237
Base-Backbone interact. energy: 0.226
local terms energy: -57.552096
where:
bonds (distance) C4'-P energy: -11.352
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -13.263
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: -6.335
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -183.978506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.149652 (E_RNA)
where:
Base-Base interactions energy: -130.289
where: short stacking energy: -52.167
Base-Backbone interact. energy: -0.079
local terms energy: -56.548159
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -4.977
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -8.271
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -84.529861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.433186 (E_RNA)
where:
Base-Base interactions energy: -51.044
where: short stacking energy: -13.850
Base-Backbone interact. energy: -0.595
local terms energy: -40.991629
where:
bonds (distance) C4'-P energy: -13.132
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -11.726
flat angles P-C4'-P energy: -7.997
tors. eta vs tors. theta energy: 7.541
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -168.132028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.132028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.028001 (E_RNA)
where:
Base-Base interactions energy: -122.254
where: short stacking energy: -42.015
Base-Backbone interact. energy: -0.702
local terms energy: -46.071658
where:
bonds (distance) C4'-P energy: -3.318
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -6.032
flat angles P-C4'-P energy: -3.239
tors. eta vs tors. theta energy: -12.678
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -239.941638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.941638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.311606 (E_RNA)
where:
Base-Base interactions energy: -158.445
where: short stacking energy: -74.098
Base-Backbone interact. energy: -0.182
local terms energy: -81.685036
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -14.226
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -19.113
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: 2, replica: 1
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -240.035655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.035655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.681247 (E_RNA)
where:
Base-Base interactions energy: -154.279
where: short stacking energy: -67.958
Base-Backbone interact. energy: -0.102
local terms energy: -86.865020
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -15.618
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -229.890492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.890492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.407150 (E_RNA)
where:
Base-Base interactions energy: -153.146
where: short stacking energy: -62.123
Base-Backbone interact. energy: -1.565
local terms energy: -75.696018
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -14.273
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -16.478
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -196.390783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.095983 (E_RNA)
where:
Base-Base interactions energy: -127.929
where: short stacking energy: -47.227
Base-Backbone interact. energy: -0.529
local terms energy: -68.637952
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -16.345
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -7.787
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: 5, replica: 7
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -195.202528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.333242 (E_RNA)
where:
Base-Base interactions energy: -131.378
where: short stacking energy: -49.956
Base-Backbone interact. energy: -1.994
local terms energy: -61.961245
where:
bonds (distance) C4'-P energy: -14.043
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -180.986630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.986630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.813377 (E_RNA)
where:
Base-Base interactions energy: -126.279
where: short stacking energy: -44.077
Base-Backbone interact. energy: -0.411
local terms energy: -57.116205
where:
bonds (distance) C4'-P energy: -7.362
bonds (distance) P-C4' energy: -14.588
flat angles C4'-P-C4' energy: -18.226
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -11.220
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -88.940910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.940910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.903300 (E_RNA)
where:
Base-Base interactions energy: -56.889
where: short stacking energy: -32.654
Base-Backbone interact. energy: -0.442
local terms energy: -41.865953
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -12.978
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -5.420
tors. eta vs tors. theta energy: -2.006
Dist. restrs. and SS energy: 8.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -154.917456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.917456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.591375 (E_RNA)
where:
Base-Base interactions energy: -105.213
where: short stacking energy: -41.886
Base-Backbone interact. energy: -0.222
local terms energy: -51.156941
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -8.536
flat angles C4'-P-C4' energy: -7.585
flat angles P-C4'-P energy: -5.922
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -244.416471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.416471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.474699 (E_RNA)
where:
Base-Base interactions energy: -159.282
where: short stacking energy: -78.795
Base-Backbone interact. energy: -0.117
local terms energy: -87.704511
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -23.778
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -232.883859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.883859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.252823 (E_RNA)
where:
Base-Base interactions energy: -153.831
where: short stacking energy: -68.575
Base-Backbone interact. energy: 0.687
local terms energy: -80.109376
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -17.890
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -203.200569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.200569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.549993 (E_RNA)
where:
Base-Base interactions energy: -133.000
where: short stacking energy: -55.153
Base-Backbone interact. energy: -0.330
local terms energy: -70.220167
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -18.214
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -7.931
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -202.797878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.797878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.540192 (E_RNA)
where:
Base-Base interactions energy: -129.866
where: short stacking energy: -45.324
Base-Backbone interact. energy: -1.075
local terms energy: -72.599127
where:
bonds (distance) C4'-P energy: -14.207
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -10.816
tors. eta vs tors. theta energy: -10.943
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -196.794150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.171372 (E_RNA)
where:
Base-Base interactions energy: -132.173
where: short stacking energy: -50.682
Base-Backbone interact. energy: 0.566
local terms energy: -66.091077
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -15.157
flat angles C4'-P-C4' energy: -14.035
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -12.141
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -183.192822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.474558 (E_RNA)
where:
Base-Base interactions energy: -116.480
where: short stacking energy: -47.096
Base-Backbone interact. energy: -0.930
local terms energy: -66.399034
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -12.581
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -11.128
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -175.596908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.596908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.104525 (E_RNA)
where:
Base-Base interactions energy: -112.118
where: short stacking energy: -47.037
Base-Backbone interact. energy: 0.015
local terms energy: -64.002408
where:
bonds (distance) C4'-P energy: -12.160
bonds (distance) P-C4' energy: -13.005
flat angles C4'-P-C4' energy: -20.440
flat angles P-C4'-P energy: -6.002
tors. eta vs tors. theta energy: -12.396
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -112.399494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.399494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.384050 (E_RNA)
where:
Base-Base interactions energy: -76.705
where: short stacking energy: -22.364
Base-Backbone interact. energy: 4.116
local terms energy: -45.794976
where:
bonds (distance) C4'-P energy: -10.638
bonds (distance) P-C4' energy: -11.042
flat angles C4'-P-C4' energy: -9.880
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -3.011
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -249.125471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.125471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.802953 (E_RNA)
where:
Base-Base interactions energy: -158.142
where: short stacking energy: -77.146
Base-Backbone interact. energy: -0.036
local terms energy: -93.168121
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -15.872
tors. eta vs tors. theta energy: -25.728
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -230.672764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.672764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.440325 (E_RNA)
where:
Base-Base interactions energy: -154.879
where: short stacking energy: -67.145
Base-Backbone interact. energy: -0.466
local terms energy: -76.095473
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -9.684
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -20.015
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -201.165249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.631609 (E_RNA)
where:
Base-Base interactions energy: -127.960
where: short stacking energy: -50.160
Base-Backbone interact. energy: -0.306
local terms energy: -74.051123
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -10.899
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -211.357586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.357586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.400858 (E_RNA)
where:
Base-Base interactions energy: -141.478
where: short stacking energy: -59.016
Base-Backbone interact. energy: -1.074
local terms energy: -68.848332
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -11.644
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -13.085
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -214.153354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.153354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.255909 (E_RNA)
where:
Base-Base interactions energy: -139.784
where: short stacking energy: -60.003
Base-Backbone interact. energy: -0.644
local terms energy: -73.918097
where:
bonds (distance) C4'-P energy: -10.703
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -19.720
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -15.466
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -180.578560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.942933 (E_RNA)
where:
Base-Base interactions energy: -117.509
where: short stacking energy: -47.594
Base-Backbone interact. energy: -0.890
local terms energy: -63.543360
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -12.149
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -9.617
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: 501
Temperature: 1.285714
Total energy: -171.551984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.551984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.498173 (E_RNA)
where:
Base-Base interactions energy: -111.145
where: short stacking energy: -43.469
Base-Backbone interact. energy: -0.926
local terms energy: -60.427613
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -11.353
flat angles P-C4'-P energy: -9.258
tors. eta vs tors. theta energy: -7.746
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: 8, replica: 6
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -119.582377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.582377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.048283 (E_RNA)
where:
Base-Base interactions energy: -78.474
where: short stacking energy: -33.888
Base-Backbone interact. energy: -0.178
local terms energy: -52.396410
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -10.437
flat angles C4'-P-C4' energy: -10.649
flat angles P-C4'-P energy: -7.454
tors. eta vs tors. theta energy: -7.837
Dist. restrs. and SS energy: 11.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 5 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1459146
moves confirmed later: 1577505
all moves confirmed: 3036651
percent of confirmed moves: 3.795814
current total energy: -210.612988
recalc. total energy: -210.612988
replica 1 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1755522
moves confirmed later: 1950285
all moves confirmed: 3705807
percent of confirmed moves: 4.632259
current total energy: -221.755418
recalc. total energy: -221.755418
replica 3 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1711166
moves confirmed later: 1897495
all moves confirmed: 3608661
percent of confirmed moves: 4.510826
current total energy: -191.997477
recalc. total energy: -191.997477
replica 4 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1595668
moves confirmed later: 1777120
all moves confirmed: 3372788
percent of confirmed moves: 4.215985
current total energy: -191.323352
recalc. total energy: -191.323352
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1695745
moves confirmed later: 1874952
all moves confirmed: 3570697
percent of confirmed moves: 4.463371
current total energy: -166.172089
recalc. total energy: -166.172089
replica 2 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1902277
moves confirmed later: 2107275
all moves confirmed: 4009552
percent of confirmed moves: 5.011940
current total energy: -155.971450
recalc. total energy: -155.971450
replica 8 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1558716
moves confirmed later: 1733280
all moves confirmed: 3291996
percent of confirmed moves: 4.114995
current total energy: -136.021646
recalc. total energy: -136.021646
replica 6 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1808789
moves confirmed later: 1999752
all moves confirmed: 3808541
percent of confirmed moves: 4.760676
current total energy: -94.404684
recalc. total energy: -94.404684
out arg RESULTS//1/Two-chained_RNA-96b231d4_01
Time of doing 800000 iterations: 517.209 seconds