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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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-a4d33759/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a4d33759/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: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -125.663753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.879855 (E_RNA)
where:
Base-Base interactions energy: -77.839
where: short stacking energy: -35.780
Base-Backbone interact. energy: -0.234
local terms energy: -60.029593
where:
bonds (distance) C4'-P energy: -11.462
bonds (distance) P-C4' energy: -9.923
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -10.025
Dist. restrs. and SS energy: 12.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -123.058136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.863089 (E_RNA)
where:
Base-Base interactions energy: -84.612
where: short stacking energy: -28.213
Base-Backbone interact. energy: -0.758
local terms energy: -53.329777
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: 0.033
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: -10.014
Dist. restrs. and SS energy: 13.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (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: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -132.391675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.259337 (E_RNA)
where:
Base-Base interactions energy: -81.371
where: short stacking energy: -29.309
Base-Backbone interact. energy: -0.229
local terms energy: -63.272554
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -14.725
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -3.616
Dist. restrs. and SS energy: 9.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.614 (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: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -125.278114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.138112 (E_RNA)
where:
Base-Base interactions energy: -82.475
where: short stacking energy: -36.641
Base-Backbone interact. energy: -0.684
local terms energy: -54.610171
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -10.251
flat angles P-C4'-P energy: -4.478
tors. eta vs tors. theta energy: -5.373
Dist. restrs. and SS energy: 8.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.631 (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: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -82.864804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.922429 (E_RNA)
where:
Base-Base interactions energy: -43.856
where: short stacking energy: -20.902
Base-Backbone interact. energy: -0.430
local terms energy: -51.513578
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -11.725
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: 0.934
Dist. restrs. and SS energy: 12.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -118.167781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.241545 (E_RNA)
where:
Base-Base interactions energy: -78.513
where: short stacking energy: -28.521
Base-Backbone interact. energy: -0.160
local terms energy: -48.412624
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -13.438
flat angles C4'-P-C4' energy: -15.969
flat angles P-C4'-P energy: -3.618
tors. eta vs tors. theta energy: -3.802
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.845 (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: 3
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -130.708585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.895974 (E_RNA)
where:
Base-Base interactions energy: -84.957
where: short stacking energy: -38.154
Base-Backbone interact. energy: 0.463
local terms energy: -61.643290
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -12.442
flat angles P-C4'-P energy: -5.732
tors. eta vs tors. theta energy: -9.966
Dist. restrs. and SS energy: 14.187 (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: 5
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -159.442122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.442122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.549860 (E_RNA)
where:
Base-Base interactions energy: -105.920
where: short stacking energy: -43.789
Base-Backbone interact. energy: -0.351
local terms energy: -61.555721
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -11.890
flat angles P-C4'-P energy: -8.813
tors. eta vs tors. theta energy: -7.427
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -144.168064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.684439 (E_RNA)
where:
Base-Base interactions energy: -90.369
where: short stacking energy: -43.106
Base-Backbone interact. energy: -0.093
local terms energy: -61.357822
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: -5.991
tors. eta vs tors. theta energy: -13.487
Dist. restrs. and SS energy: 5.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.136 (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: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -103.138300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.561832 (E_RNA)
where:
Base-Base interactions energy: -60.398
where: short stacking energy: -25.237
Base-Backbone interact. energy: -0.165
local terms energy: -54.587140
where:
bonds (distance) C4'-P energy: -10.189
bonds (distance) P-C4' energy: -16.388
flat angles C4'-P-C4' energy: -16.057
flat angles P-C4'-P energy: -7.917
tors. eta vs tors. theta energy: -4.036
Dist. restrs. and SS energy: 10.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.588 (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: 7
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -126.601095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.608416 (E_RNA)
where:
Base-Base interactions energy: -81.032
where: short stacking energy: -39.862
Base-Backbone interact. energy: -0.326
local terms energy: -52.387354
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -12.851
flat angles C4'-P-C4' energy: -14.466
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -4.440
Dist. restrs. and SS energy: 6.007 (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: 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: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -148.861909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.861909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.876876 (E_RNA)
where:
Base-Base interactions energy: -101.591
where: short stacking energy: -39.609
Base-Backbone interact. energy: -0.864
local terms energy: -53.869445
where:
bonds (distance) C4'-P energy: -12.412
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -6.329
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -5.146
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -156.453235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.529896 (E_RNA)
where:
Base-Base interactions energy: -103.990
where: short stacking energy: -44.754
Base-Backbone interact. energy: -0.565
local terms energy: -58.319474
where:
bonds (distance) C4'-P energy: -11.293
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -6.516
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -9.236
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -165.557346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.557346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.239530 (E_RNA)
where:
Base-Base interactions energy: -117.295
where: short stacking energy: -53.216
Base-Backbone interact. energy: 0.202
local terms energy: -58.827270
where:
bonds (distance) C4'-P energy: -10.047
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -10.797
tors. eta vs tors. theta energy: -6.930
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.681 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -182.973603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.820487 (E_RNA)
where:
Base-Base interactions energy: -117.879
where: short stacking energy: -51.062
Base-Backbone interact. energy: -0.268
local terms energy: -71.459495
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -9.956
tors. eta vs tors. theta energy: -16.638
Dist. restrs. and SS energy: 5.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (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: 7
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -103.196543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.678413 (E_RNA)
where:
Base-Base interactions energy: -63.506
where: short stacking energy: -25.962
Base-Backbone interact. energy: -0.324
local terms energy: -44.849018
where:
bonds (distance) C4'-P energy: -13.814
bonds (distance) P-C4' energy: -20.163
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -6.078
tors. eta vs tors. theta energy: 3.352
Dist. restrs. and SS energy: 5.482 (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: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -104.654196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.000425 (E_RNA)
where:
Base-Base interactions energy: -74.991
where: short stacking energy: -21.415
Base-Backbone interact. energy: -0.632
local terms energy: -37.378022
where:
bonds (distance) C4'-P energy: -7.164
bonds (distance) P-C4' energy: -10.960
flat angles C4'-P-C4' energy: -9.155
flat angles P-C4'-P energy: -6.128
tors. eta vs tors. theta energy: -3.971
Dist. restrs. and SS energy: 8.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 4
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -165.524883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.524883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.512265 (E_RNA)
where:
Base-Base interactions energy: -111.500
where: short stacking energy: -43.495
Base-Backbone interact. energy: -0.322
local terms energy: -59.665599
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -9.397
tors. eta vs tors. theta energy: -10.187
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -149.690900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.310347 (E_RNA)
where:
Base-Base interactions energy: -106.648
where: short stacking energy: -48.578
Base-Backbone interact. energy: 5.450
local terms energy: -55.351911
where:
bonds (distance) C4'-P energy: -11.485
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -5.583
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -218.831890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.831890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.540400 (E_RNA)
where:
Base-Base interactions energy: -143.899
where: short stacking energy: -59.398
Base-Backbone interact. energy: -0.594
local terms energy: -76.060170
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -16.437
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -19.912
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -161.758767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.527485 (E_RNA)
where:
Base-Base interactions energy: -122.203
where: short stacking energy: -49.870
Base-Backbone interact. energy: -0.213
local terms energy: -52.809986
where:
bonds (distance) C4'-P energy: -9.172
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -11.665
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -6.489
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -112.877301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.169043 (E_RNA)
where:
Base-Base interactions energy: -67.350
where: short stacking energy: -26.452
Base-Backbone interact. energy: -0.375
local terms energy: -54.695636
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -4.666
tors. eta vs tors. theta energy: -6.785
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -94.632511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.453452 (E_RNA)
where:
Base-Base interactions energy: -62.375
where: short stacking energy: -18.671
Base-Backbone interact. energy: -1.042
local terms energy: -41.993648
where:
bonds (distance) C4'-P energy: -7.148
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -19.240
flat angles P-C4'-P energy: -1.822
tors. eta vs tors. theta energy: 3.282
Dist. restrs. and SS energy: 6.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.957 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -116.023380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.138451 (E_RNA)
where:
Base-Base interactions energy: -71.930
where: short stacking energy: -36.491
Base-Backbone interact. energy: 1.821
local terms energy: -60.260641
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -15.789
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -3.686
tors. eta vs tors. theta energy: -4.707
Dist. restrs. and SS energy: 13.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (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: 4
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -187.787073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.787073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.633329 (E_RNA)
where:
Base-Base interactions energy: -114.290
where: short stacking energy: -53.242
Base-Backbone interact. energy: -0.089
local terms energy: -79.908513
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -14.522
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -218.825178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.904279 (E_RNA)
where:
Base-Base interactions energy: -141.696
where: short stacking energy: -55.186
Base-Backbone interact. energy: -0.260
local terms energy: -76.986364
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -18.537
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -13.060
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -163.447320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.385639 (E_RNA)
where:
Base-Base interactions energy: -106.095
where: short stacking energy: -42.230
Base-Backbone interact. energy: -0.158
local terms energy: -62.726532
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -13.615
flat angles C4'-P-C4' energy: -11.769
flat angles P-C4'-P energy: -10.219
tors. eta vs tors. theta energy: -9.559
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -167.209333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.209333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.744660 (E_RNA)
where:
Base-Base interactions energy: -113.383
where: short stacking energy: -32.271
Base-Backbone interact. energy: -0.164
local terms energy: -61.590505
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -9.282
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -8.206
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -123.846134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.772918 (E_RNA)
where:
Base-Base interactions energy: -72.466
where: short stacking energy: -22.489
Base-Backbone interact. energy: 0.051
local terms energy: -54.950849
where:
bonds (distance) C4'-P energy: -8.054
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -14.242
flat angles P-C4'-P energy: -8.312
tors. eta vs tors. theta energy: -7.154
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -131.544037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.747742 (E_RNA)
where:
Base-Base interactions energy: -78.032
where: short stacking energy: -31.034
Base-Backbone interact. energy: -0.623
local terms energy: -56.092247
where:
bonds (distance) C4'-P energy: -10.824
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -12.333
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -3.858
Dist. restrs. and SS energy: 3.204 (S_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: 8
Temperature: 1.350000
Total energy: -116.864924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.864924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.314389 (E_RNA)
where:
Base-Base interactions energy: -67.631
where: short stacking energy: -19.179
Base-Backbone interact. energy: -0.070
local terms energy: -54.883403
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -10.154
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: 1.216
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (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: 8
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -223.169045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.515298 (E_RNA)
where:
Base-Base interactions energy: -151.693
where: short stacking energy: -63.910
Base-Backbone interact. energy: 0.105
local terms energy: -75.132406
where:
bonds (distance) C4'-P energy: -13.246
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -12.180
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -18.599
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -179.735463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.735463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.961238 (E_RNA)
where:
Base-Base interactions energy: -120.390
where: short stacking energy: -46.049
Base-Backbone interact. energy: 2.409
local terms energy: -63.982336
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -7.993
tors. eta vs tors. theta energy: -8.696
Dist. restrs. and SS energy: 2.226 (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: 3
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -154.730081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.746240 (E_RNA)
where:
Base-Base interactions energy: -99.373
where: short stacking energy: -31.629
Base-Backbone interact. energy: -0.183
local terms energy: -59.190609
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -13.687
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -7.248
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -171.324824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.963787 (E_RNA)
where:
Base-Base interactions energy: -115.256
where: short stacking energy: -48.128
Base-Backbone interact. energy: -0.389
local terms energy: -59.850847
where:
bonds (distance) C4'-P energy: -9.619
bonds (distance) P-C4' energy: -11.573
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -11.479
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -141.790373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.667223 (E_RNA)
where:
Base-Base interactions energy: -96.568
where: short stacking energy: -41.661
Base-Backbone interact. energy: -1.042
local terms energy: -53.715555
where:
bonds (distance) C4'-P energy: -12.324
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -123.903007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.903007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.015346 (E_RNA)
where:
Base-Base interactions energy: -82.771
where: short stacking energy: -17.237
Base-Backbone interact. energy: -0.408
local terms energy: -48.836657
where:
bonds (distance) C4'-P energy: -10.580
bonds (distance) P-C4' energy: -11.321
flat angles C4'-P-C4' energy: -12.295
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -3.508
Dist. restrs. and SS energy: 8.112 (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: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -122.115002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.115002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.179150 (E_RNA)
where:
Base-Base interactions energy: -87.685
where: short stacking energy: -33.547
Base-Backbone interact. energy: 0.685
local terms energy: -40.179095
where:
bonds (distance) C4'-P energy: -10.610
bonds (distance) P-C4' energy: -13.420
flat angles C4'-P-C4' energy: -9.135
flat angles P-C4'-P energy: -4.219
tors. eta vs tors. theta energy: -2.796
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -231.806661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.923997 (E_RNA)
where:
Base-Base interactions energy: -147.047
where: short stacking energy: -56.293
Base-Backbone interact. energy: -0.135
local terms energy: -85.060698
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -19.790
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -18.041
Dist. restrs. and SS energy: 0.117 (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: 1
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.656496 (E_RNA)
where:
Base-Base interactions energy: -131.503
where: short stacking energy: -56.088
Base-Backbone interact. energy: -0.132
local terms energy: -66.021638
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -10.007
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -12.991
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -179.587703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.587703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.771820 (E_RNA)
where:
Base-Base interactions energy: -120.486
where: short stacking energy: -48.180
Base-Backbone interact. energy: -0.150
local terms energy: -63.136243
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -12.583
flat angles C4'-P-C4' energy: -14.240
flat angles P-C4'-P energy: -13.727
tors. eta vs tors. theta energy: -9.076
Dist. restrs. and SS energy: 4.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -151.191413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.191413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.091050 (E_RNA)
where:
Base-Base interactions energy: -89.659
where: short stacking energy: -33.868
Base-Backbone interact. energy: 0.554
local terms energy: -68.070906
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -7.751
Dist. restrs. and SS energy: 5.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -181.794668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.794668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.461925 (E_RNA)
where:
Base-Base interactions energy: -122.921
where: short stacking energy: -42.094
Base-Backbone interact. energy: -0.174
local terms energy: -62.099318
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -15.145
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -10.876
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -124.734517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.734517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.268684 (E_RNA)
where:
Base-Base interactions energy: -66.873
where: short stacking energy: -23.976
Base-Backbone interact. energy: -0.476
local terms energy: -65.937967
where:
bonds (distance) C4'-P energy: -19.654
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -6.430
Dist. restrs. and SS energy: 7.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -156.352844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.352844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.719698 (E_RNA)
where:
Base-Base interactions energy: -105.987
where: short stacking energy: -39.773
Base-Backbone interact. energy: -0.384
local terms energy: -58.347864
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -5.585
tors. eta vs tors. theta energy: -10.189
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -102.864195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.864195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.454838 (E_RNA)
where:
Base-Base interactions energy: -56.844
where: short stacking energy: -17.469
Base-Backbone interact. energy: -0.304
local terms energy: -53.307010
where:
bonds (distance) C4'-P energy: -12.336
bonds (distance) P-C4' energy: -12.632
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -6.447
tors. eta vs tors. theta energy: -7.185
Dist. restrs. and SS energy: 7.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -227.132111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.955698 (E_RNA)
where:
Base-Base interactions energy: -147.714
where: short stacking energy: -58.656
Base-Backbone interact. energy: -0.167
local terms energy: -80.075040
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -13.868
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -193.734665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.117751 (E_RNA)
where:
Base-Base interactions energy: -133.467
where: short stacking energy: -52.080
Base-Backbone interact. energy: -0.251
local terms energy: -61.399812
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -13.802
flat angles P-C4'-P energy: -6.122
tors. eta vs tors. theta energy: -10.739
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -180.240007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.026080 (E_RNA)
where:
Base-Base interactions energy: -114.047
where: short stacking energy: -50.667
Base-Backbone interact. energy: -0.098
local terms energy: -68.880861
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -8.336
tors. eta vs tors. theta energy: -12.321
Dist. restrs. and SS energy: 2.786 (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: 3
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -170.193898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.193898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.396302 (E_RNA)
where:
Base-Base interactions energy: -113.467
where: short stacking energy: -41.991
Base-Backbone interact. energy: -0.266
local terms energy: -58.585141
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -14.026
flat angles P-C4'-P energy: -5.946
tors. eta vs tors. theta energy: -7.505
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -152.347906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.347906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.439597 (E_RNA)
where:
Base-Base interactions energy: -94.835
where: short stacking energy: -34.968
Base-Backbone interact. energy: -0.181
local terms energy: -61.423601
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -16.570
flat angles P-C4'-P energy: -2.046
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 4.092 (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: 7
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -183.774780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.774780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.863571 (E_RNA)
where:
Base-Base interactions energy: -116.890
where: short stacking energy: -44.888
Base-Backbone interact. energy: 1.126
local terms energy: -70.099534
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -12.048
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -126.669132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.180003 (E_RNA)
where:
Base-Base interactions energy: -75.086
where: short stacking energy: -27.296
Base-Backbone interact. energy: 1.227
local terms energy: -58.320318
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -7.897
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -6.868
Dist. restrs. and SS energy: 5.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -82.991714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.991714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.167777 (E_RNA)
where:
Base-Base interactions energy: -51.889
where: short stacking energy: -20.358
Base-Backbone interact. energy: -0.656
local terms energy: -39.622015
where:
bonds (distance) C4'-P energy: -15.123
bonds (distance) P-C4' energy: -6.131
flat angles C4'-P-C4' energy: -11.229
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -0.552
Dist. restrs. and SS energy: 9.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -225.599687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.696559 (E_RNA)
where:
Base-Base interactions energy: -145.468
where: short stacking energy: -55.784
Base-Backbone interact. energy: -0.241
local terms energy: -80.803060
where:
bonds (distance) C4'-P energy: -16.025
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -19.405
flat angles P-C4'-P energy: -13.288
tors. eta vs tors. theta energy: -14.718
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -202.922495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.922495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.056506 (E_RNA)
where:
Base-Base interactions energy: -134.590
where: short stacking energy: -55.630
Base-Backbone interact. energy: -0.502
local terms energy: -69.964338
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -14.227
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -189.179776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.014130 (E_RNA)
where:
Base-Base interactions energy: -124.585
where: short stacking energy: -57.288
Base-Backbone interact. energy: -0.124
local terms energy: -67.304778
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -15.861
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: -10.738
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -157.242724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.242724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.302473 (E_RNA)
where:
Base-Base interactions energy: -108.842
where: short stacking energy: -41.518
Base-Backbone interact. energy: -0.221
local terms energy: -55.239169
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -9.421
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -5.889
tors. eta vs tors. theta energy: -5.982
Dist. restrs. and SS energy: 7.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -204.658593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.961496 (E_RNA)
where:
Base-Base interactions energy: -130.240
where: short stacking energy: -46.366
Base-Backbone interact. energy: -0.132
local terms energy: -74.589185
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -14.855
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -13.917
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: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -138.473371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.011942 (E_RNA)
where:
Base-Base interactions energy: -89.503
where: short stacking energy: -22.039
Base-Backbone interact. energy: -0.275
local terms energy: -53.233033
where:
bonds (distance) C4'-P energy: -13.429
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -11.320
flat angles P-C4'-P energy: -6.290
tors. eta vs tors. theta energy: -6.694
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -134.587825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.587825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.627573 (E_RNA)
where:
Base-Base interactions energy: -79.938
where: short stacking energy: -42.101
Base-Backbone interact. energy: 0.471
local terms energy: -66.160848
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -19.411
flat angles C4'-P-C4' energy: -14.498
flat angles P-C4'-P energy: -7.456
tors. eta vs tors. theta energy: -6.900
Dist. restrs. and SS energy: 11.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -61.107260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.107260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.074943 (E_RNA)
where:
Base-Base interactions energy: -35.128
where: short stacking energy: -11.015
Base-Backbone interact. energy: 0.340
local terms energy: -42.286480
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -13.566
flat angles C4'-P-C4' energy: -12.642
flat angles P-C4'-P energy: -9.105
tors. eta vs tors. theta energy: 7.258
Dist. restrs. and SS energy: 15.968 (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: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -224.464532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.572809 (E_RNA)
where:
Base-Base interactions energy: -149.713
where: short stacking energy: -57.722
Base-Backbone interact. energy: -0.338
local terms energy: -74.912647
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -15.085
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -205.024520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.024520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.042664 (E_RNA)
where:
Base-Base interactions energy: -138.417
where: short stacking energy: -50.019
Base-Backbone interact. energy: -0.494
local terms energy: -69.134455
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -14.969
flat angles C4'-P-C4' energy: -12.690
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -182.014748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.932067 (E_RNA)
where:
Base-Base interactions energy: -119.940
where: short stacking energy: -53.548
Base-Backbone interact. energy: -0.582
local terms energy: -65.409750
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -8.853
tors. eta vs tors. theta energy: -8.807
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -210.058213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.058213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.263110 (E_RNA)
where:
Base-Base interactions energy: -136.040
where: short stacking energy: -46.721
Base-Backbone interact. energy: -0.304
local terms energy: -73.919493
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -12.900
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: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -156.640690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.640690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.848906 (E_RNA)
where:
Base-Base interactions energy: -103.145
where: short stacking energy: -36.065
Base-Backbone interact. energy: -0.317
local terms energy: -62.148727
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -14.821
flat angles P-C4'-P energy: -9.779
tors. eta vs tors. theta energy: -4.513
Dist. restrs. and SS energy: 8.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -151.245608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.245608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.723064 (E_RNA)
where:
Base-Base interactions energy: -100.876
where: short stacking energy: -38.411
Base-Backbone interact. energy: -0.107
local terms energy: -54.740544
where:
bonds (distance) C4'-P energy: -13.137
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -8.903
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -6.549
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -139.173463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.173463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.921949 (E_RNA)
where:
Base-Base interactions energy: -94.857
where: short stacking energy: -34.357
Base-Backbone interact. energy: -0.299
local terms energy: -52.946125
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -10.075
flat angles C4'-P-C4' energy: -13.187
flat angles P-C4'-P energy: -4.673
tors. eta vs tors. theta energy: -6.831
Dist. restrs. and SS energy: 8.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -81.108578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.386077 (E_RNA)
where:
Base-Base interactions energy: -50.436
where: short stacking energy: -22.821
Base-Backbone interact. energy: -0.172
local terms energy: -40.777574
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -13.104
flat angles C4'-P-C4' energy: -10.998
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: 0.262
Dist. restrs. and SS energy: 10.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -232.295771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.708062 (E_RNA)
where:
Base-Base interactions energy: -151.486
where: short stacking energy: -64.109
Base-Backbone interact. energy: -0.263
local terms energy: -81.626098
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -15.646
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -203.512692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.512692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.430817 (E_RNA)
where:
Base-Base interactions energy: -130.533
where: short stacking energy: -50.297
Base-Backbone interact. energy: -0.657
local terms energy: -75.085548
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -13.140
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -15.458
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -216.807982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.069178 (E_RNA)
where:
Base-Base interactions energy: -145.970
where: short stacking energy: -56.540
Base-Backbone interact. energy: -0.510
local terms energy: -70.589388
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -10.626
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -15.191
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: 4
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -187.669890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.669890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.453629 (E_RNA)
where:
Base-Base interactions energy: -121.777
where: short stacking energy: -48.831
Base-Backbone interact. energy: -0.058
local terms energy: -68.249626
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -10.914
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -14.452
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -151.885579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.643739 (E_RNA)
where:
Base-Base interactions energy: -95.651
where: short stacking energy: -37.301
Base-Backbone interact. energy: -0.036
local terms energy: -58.957464
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -10.247
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -10.529
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -148.044162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.044162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.365949 (E_RNA)
where:
Base-Base interactions energy: -104.439
where: short stacking energy: -36.551
Base-Backbone interact. energy: -0.593
local terms energy: -44.333663
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -3.751
flat angles C4'-P-C4' energy: -9.921
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -4.777
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -151.230325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.230325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.839266 (E_RNA)
where:
Base-Base interactions energy: -95.049
where: short stacking energy: -34.333
Base-Backbone interact. energy: -0.150
local terms energy: -64.834488
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -11.172
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -8.813
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -64.283151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.753320 (E_RNA)
where:
Base-Base interactions energy: -36.647
where: short stacking energy: -14.407
Base-Backbone interact. energy: -1.057
local terms energy: -46.697015
where:
bonds (distance) C4'-P energy: -11.854
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -10.920
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: 2.361
Dist. restrs. and SS energy: 16.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -238.235018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.252280 (E_RNA)
where:
Base-Base interactions energy: -157.636
where: short stacking energy: -70.285
Base-Backbone interact. energy: -0.100
local terms energy: -81.968895
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -17.296
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -18.828
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -232.427503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.427503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.455673 (E_RNA)
where:
Base-Base interactions energy: -150.498
where: short stacking energy: -64.268
Base-Backbone interact. energy: -0.399
local terms energy: -81.559080
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -19.423
flat angles C4'-P-C4' energy: -13.834
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -16.552
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: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -198.683050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.683050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.285112 (E_RNA)
where:
Base-Base interactions energy: -125.333
where: short stacking energy: -61.374
Base-Backbone interact. energy: -0.686
local terms energy: -77.265447
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -12.884
Dist. restrs. and SS energy: 4.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -183.808965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.192951 (E_RNA)
where:
Base-Base interactions energy: -121.575
where: short stacking energy: -48.484
Base-Backbone interact. energy: -0.083
local terms energy: -64.534620
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -11.469
flat angles P-C4'-P energy: -6.605
tors. eta vs tors. theta energy: -13.016
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -166.706449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.706449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.863471 (E_RNA)
where:
Base-Base interactions energy: -117.451
where: short stacking energy: -42.215
Base-Backbone interact. energy: -0.016
local terms energy: -52.648256
where:
bonds (distance) C4'-P energy: -14.187
bonds (distance) P-C4' energy: -8.917
flat angles C4'-P-C4' energy: -13.114
flat angles P-C4'-P energy: -6.662
tors. eta vs tors. theta energy: -9.768
Dist. restrs. and SS energy: 3.157 (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: 5
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -157.578951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.578951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.658978 (E_RNA)
where:
Base-Base interactions energy: -97.605
where: short stacking energy: -37.672
Base-Backbone interact. energy: -0.116
local terms energy: -66.132599
where:
bonds (distance) C4'-P energy: -10.886
bonds (distance) P-C4' energy: -16.536
flat angles C4'-P-C4' energy: -16.703
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -11.596
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -164.089726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.089726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.727929 (E_RNA)
where:
Base-Base interactions energy: -109.926
where: short stacking energy: -44.638
Base-Backbone interact. energy: -0.030
local terms energy: -56.882477
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -6.911
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -70.051722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.520953 (E_RNA)
where:
Base-Base interactions energy: -43.424
where: short stacking energy: -13.110
Base-Backbone interact. energy: -0.313
local terms energy: -42.077599
where:
bonds (distance) C4'-P energy: -13.686
bonds (distance) P-C4' energy: -13.047
flat angles C4'-P-C4' energy: -8.579
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -1.274
Dist. restrs. and SS energy: 15.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -234.970256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.970256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.001332 (E_RNA)
where:
Base-Base interactions energy: -154.667
where: short stacking energy: -63.731
Base-Backbone interact. energy: -0.359
local terms energy: -80.287263
where:
bonds (distance) C4'-P energy: -17.015
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -17.072
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -220.498862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.498862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.017392 (E_RNA)
where:
Base-Base interactions energy: -149.051
where: short stacking energy: -57.316
Base-Backbone interact. energy: -0.141
local terms energy: -75.411495
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -14.440
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -13.940
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -202.836483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.836483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.306171 (E_RNA)
where:
Base-Base interactions energy: -139.454
where: short stacking energy: -59.173
Base-Backbone interact. energy: -0.009
local terms energy: -63.843234
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -13.356
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -13.350
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -182.310292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.441902 (E_RNA)
where:
Base-Base interactions energy: -117.775
where: short stacking energy: -43.102
Base-Backbone interact. energy: -0.139
local terms energy: -66.527807
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -16.049
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -8.145
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: 5, replica: 6
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -175.202429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.202429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.095894 (E_RNA)
where:
Base-Base interactions energy: -113.132
where: short stacking energy: -39.949
Base-Backbone interact. energy: -0.077
local terms energy: -66.688918
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -7.924
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -133.734939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.734939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.573792 (E_RNA)
where:
Base-Base interactions energy: -91.189
where: short stacking energy: -34.292
Base-Backbone interact. energy: -0.080
local terms energy: -47.891116
where:
bonds (distance) C4'-P energy: -14.581
bonds (distance) P-C4' energy: -7.044
flat angles C4'-P-C4' energy: -11.966
flat angles P-C4'-P energy: -8.238
tors. eta vs tors. theta energy: -6.062
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -137.596982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.596982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.065664 (E_RNA)
where:
Base-Base interactions energy: -92.175
where: short stacking energy: -31.402
Base-Backbone interact. energy: -0.217
local terms energy: -50.350105
where:
bonds (distance) C4'-P energy: -10.958
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -8.317
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -4.401
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -74.834994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.537511 (E_RNA)
where:
Base-Base interactions energy: -43.430
where: short stacking energy: -18.068
Base-Backbone interact. energy: -0.181
local terms energy: -42.927003
where:
bonds (distance) C4'-P energy: -10.248
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -11.376
flat angles P-C4'-P energy: -2.946
tors. eta vs tors. theta energy: -2.285
Dist. restrs. and SS energy: 11.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -230.422206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.422206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.768943 (E_RNA)
where:
Base-Base interactions energy: -149.217
where: short stacking energy: -63.588
Base-Backbone interact. energy: -0.409
local terms energy: -81.143059
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -16.385
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -18.221
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -217.382274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.475121 (E_RNA)
where:
Base-Base interactions energy: -138.543
where: short stacking energy: -60.619
Base-Backbone interact. energy: -0.597
local terms energy: -79.416639
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -15.845
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -17.539
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -195.537289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.552161 (E_RNA)
where:
Base-Base interactions energy: -128.719
where: short stacking energy: -45.020
Base-Backbone interact. energy: -0.206
local terms energy: -67.626941
where:
bonds (distance) C4'-P energy: -12.240
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -9.422
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -177.248265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.045212 (E_RNA)
where:
Base-Base interactions energy: -124.753
where: short stacking energy: -54.361
Base-Backbone interact. energy: -0.323
local terms energy: -60.596948
where:
bonds (distance) C4'-P energy: -9.737
bonds (distance) P-C4' energy: -14.852
flat angles C4'-P-C4' energy: -16.957
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -10.208
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -179.580262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.831058 (E_RNA)
where:
Base-Base interactions energy: -112.555
where: short stacking energy: -47.813
Base-Backbone interact. energy: -0.477
local terms energy: -68.799421
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -9.496
tors. eta vs tors. theta energy: -9.099
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -143.341411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.341411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.744359 (E_RNA)
where:
Base-Base interactions energy: -94.857
where: short stacking energy: -29.404
Base-Backbone interact. energy: -0.651
local terms energy: -51.135295
where:
bonds (distance) C4'-P energy: -9.589
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -9.461
tors. eta vs tors. theta energy: -2.490
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -142.955277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.780555 (E_RNA)
where:
Base-Base interactions energy: -99.354
where: short stacking energy: -31.266
Base-Backbone interact. energy: 0.743
local terms energy: -49.857637
where:
bonds (distance) C4'-P energy: -7.136
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -13.897
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -3.853
Dist. restrs. and SS energy: 3.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -114.469270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.469270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.048166 (E_RNA)
where:
Base-Base interactions energy: -72.013
where: short stacking energy: -20.641
Base-Backbone interact. energy: -0.416
local terms energy: -47.618931
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -10.998
flat angles C4'-P-C4' energy: -12.296
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -1.133
Dist. restrs. and SS energy: 5.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -233.958842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.357056 (E_RNA)
where:
Base-Base interactions energy: -148.414
where: short stacking energy: -60.390
Base-Backbone interact. energy: -0.283
local terms energy: -86.157686
where:
bonds (distance) C4'-P energy: -15.212
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -21.072
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -17.403
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -224.673823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.673823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.225840 (E_RNA)
where:
Base-Base interactions energy: -149.737
where: short stacking energy: -58.672
Base-Backbone interact. energy: -0.062
local terms energy: -76.750226
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -16.028
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -18.570
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -215.324730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.324730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.643931 (E_RNA)
where:
Base-Base interactions energy: -138.775
where: short stacking energy: -56.531
Base-Backbone interact. energy: -0.245
local terms energy: -76.646401
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -9.800
tors. eta vs tors. theta energy: -16.783
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -183.751198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.936288 (E_RNA)
where:
Base-Base interactions energy: -121.741
where: short stacking energy: -43.636
Base-Backbone interact. energy: -0.376
local terms energy: -68.075433
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -19.443
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -10.338
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -169.310403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.310403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.911068 (E_RNA)
where:
Base-Base interactions energy: -110.149
where: short stacking energy: -41.113
Base-Backbone interact. energy: -0.295
local terms energy: -60.467713
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -4.198
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -161.629032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.629032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.623801 (E_RNA)
where:
Base-Base interactions energy: -108.883
where: short stacking energy: -41.843
Base-Backbone interact. energy: -0.023
local terms energy: -57.717841
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -9.564
flat angles C4'-P-C4' energy: -15.095
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -5.732
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -153.669808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.669808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.049067 (E_RNA)
where:
Base-Base interactions energy: -99.060
where: short stacking energy: -38.306
Base-Backbone interact. energy: -0.101
local terms energy: -62.126516
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -13.044
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -4.533
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -110.625130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.465807 (E_RNA)
where:
Base-Base interactions energy: -73.179
where: short stacking energy: -27.109
Base-Backbone interact. energy: 4.256
local terms energy: -48.627060
where:
bonds (distance) C4'-P energy: -9.101
bonds (distance) P-C4' energy: -14.786
flat angles C4'-P-C4' energy: -14.133
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: 0.593
Dist. restrs. and SS energy: 6.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -236.347975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.347975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.802613 (E_RNA)
where:
Base-Base interactions energy: -153.392
where: short stacking energy: -67.054
Base-Backbone interact. energy: -0.361
local terms energy: -83.740174
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -20.118
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -220.554357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.789334 (E_RNA)
where:
Base-Base interactions energy: -148.339
where: short stacking energy: -59.959
Base-Backbone interact. energy: -0.658
local terms energy: -71.792045
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -11.650
flat angles C4'-P-C4' energy: -10.701
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -20.524
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: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -225.780831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.507111 (E_RNA)
where:
Base-Base interactions energy: -141.969
where: short stacking energy: -66.237
Base-Backbone interact. energy: -0.352
local terms energy: -84.186258
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -19.575
flat angles C4'-P-C4' energy: -13.372
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -19.852
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -172.138307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.138307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.504126 (E_RNA)
where:
Base-Base interactions energy: -104.652
where: short stacking energy: -38.037
Base-Backbone interact. energy: 1.147
local terms energy: -69.999791
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -18.242
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -9.691
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -169.264587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.380918 (E_RNA)
where:
Base-Base interactions energy: -112.179
where: short stacking energy: -36.069
Base-Backbone interact. energy: -0.188
local terms energy: -60.070829
where:
bonds (distance) C4'-P energy: -9.004
bonds (distance) P-C4' energy: -15.271
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -12.325
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -176.048829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.048829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.029745 (E_RNA)
where:
Base-Base interactions energy: -115.482
where: short stacking energy: -44.202
Base-Backbone interact. energy: -0.096
local terms energy: -62.451861
where:
bonds (distance) C4'-P energy: -9.607
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -9.968
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -129.263289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.006421 (E_RNA)
where:
Base-Base interactions energy: -79.986
where: short stacking energy: -27.944
Base-Backbone interact. energy: -0.260
local terms energy: -53.760017
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -10.109
flat angles P-C4'-P energy: -9.224
tors. eta vs tors. theta energy: -2.341
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -122.407897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.387533 (E_RNA)
where:
Base-Base interactions energy: -76.250
where: short stacking energy: -23.630
Base-Backbone interact. energy: 0.256
local terms energy: -52.392860
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -14.323
flat angles C4'-P-C4' energy: -10.263
flat angles P-C4'-P energy: -8.293
tors. eta vs tors. theta energy: -2.389
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -240.374599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.452259 (E_RNA)
where:
Base-Base interactions energy: -161.887
where: short stacking energy: -69.865
Base-Backbone interact. energy: -0.347
local terms energy: -79.442235
where:
bonds (distance) C4'-P energy: -11.819
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -19.041
flat angles P-C4'-P energy: -10.519
tors. eta vs tors. theta energy: -19.005
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -227.559754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.796188 (E_RNA)
where:
Base-Base interactions energy: -148.529
where: short stacking energy: -67.261
Base-Backbone interact. energy: -0.416
local terms energy: -78.851269
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -17.967
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -14.872
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: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -210.056269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.193955 (E_RNA)
where:
Base-Base interactions energy: -140.398
where: short stacking energy: -61.431
Base-Backbone interact. energy: 2.832
local terms energy: -72.627590
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -11.721
flat angles C4'-P-C4' energy: -13.034
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -17.437
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -175.884599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.884599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.413438 (E_RNA)
where:
Base-Base interactions energy: -105.987
where: short stacking energy: -34.993
Base-Backbone interact. energy: 0.752
local terms energy: -73.177844
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -18.554
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -7.428
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -166.545589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.545589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.487956 (E_RNA)
where:
Base-Base interactions energy: -104.052
where: short stacking energy: -40.751
Base-Backbone interact. energy: -0.135
local terms energy: -64.300823
where:
bonds (distance) C4'-P energy: -12.610
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -9.398
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -177.545390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.545390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.208110 (E_RNA)
where:
Base-Base interactions energy: -123.833
where: short stacking energy: -46.086
Base-Backbone interact. energy: -0.211
local terms energy: -56.163659
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -12.446
flat angles P-C4'-P energy: -4.378
tors. eta vs tors. theta energy: -6.117
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -135.729881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.729881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.217242 (E_RNA)
where:
Base-Base interactions energy: -85.107
where: short stacking energy: -26.498
Base-Backbone interact. energy: -0.030
local terms energy: -54.079820
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -12.643
flat angles P-C4'-P energy: -6.232
tors. eta vs tors. theta energy: -6.670
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -104.428517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.428517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.910292 (E_RNA)
where:
Base-Base interactions energy: -76.973
where: short stacking energy: -24.890
Base-Backbone interact. energy: 0.209
local terms energy: -39.473102
where:
bonds (distance) C4'-P energy: -13.639
bonds (distance) P-C4' energy: -12.866
flat angles C4'-P-C4' energy: -8.599
flat angles P-C4'-P energy: -5.087
tors. eta vs tors. theta energy: 0.717
Dist. restrs. and SS energy: 11.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -243.473213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.598108 (E_RNA)
where:
Base-Base interactions energy: -156.725
where: short stacking energy: -69.475
Base-Backbone interact. energy: -0.203
local terms energy: -88.342435
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -19.198
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -226.697182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.697182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.849714 (E_RNA)
where:
Base-Base interactions energy: -142.968
where: short stacking energy: -55.456
Base-Backbone interact. energy: -0.457
local terms energy: -83.425357
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -16.890
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: 1
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -213.963968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.963968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.132827 (E_RNA)
where:
Base-Base interactions energy: -135.842
where: short stacking energy: -58.213
Base-Backbone interact. energy: -0.254
local terms energy: -78.441950
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -18.671
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -17.418
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -180.027048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.123308 (E_RNA)
where:
Base-Base interactions energy: -124.996
where: short stacking energy: -54.249
Base-Backbone interact. energy: -0.059
local terms energy: -56.067776
where:
bonds (distance) C4'-P energy: -14.255
bonds (distance) P-C4' energy: -10.811
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -6.638
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: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -177.999017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.999017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.279324 (E_RNA)
where:
Base-Base interactions energy: -118.934
where: short stacking energy: -47.706
Base-Backbone interact. energy: -0.285
local terms energy: -61.060771
where:
bonds (distance) C4'-P energy: -9.872
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -14.770
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -9.634
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -174.718574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.718574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.122537 (E_RNA)
where:
Base-Base interactions energy: -117.682
where: short stacking energy: -45.305
Base-Backbone interact. energy: -0.137
local terms energy: -59.303747
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -11.105
flat angles C4'-P-C4' energy: -13.927
flat angles P-C4'-P energy: -9.753
tors. eta vs tors. theta energy: -7.794
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -124.236866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.236866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.945665 (E_RNA)
where:
Base-Base interactions energy: -74.344
where: short stacking energy: -24.516
Base-Backbone interact. energy: 0.503
local terms energy: -57.104066
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -12.398
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -4.946
Dist. restrs. and SS energy: 6.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -109.559343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.559343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.030246 (E_RNA)
where:
Base-Base interactions energy: -66.028
where: short stacking energy: -21.976
Base-Backbone interact. energy: 2.078
local terms energy: -52.081105
where:
bonds (distance) C4'-P energy: -8.143
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -14.678
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -2.335
Dist. restrs. and SS energy: 6.471 (S_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: 22
Temperature: 0.900000
Total energy: -229.418723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.418723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.663887 (E_RNA)
where:
Base-Base interactions energy: -146.889
where: short stacking energy: -59.166
Base-Backbone interact. energy: -0.540
local terms energy: -82.625944
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -18.853
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -232.897483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.931179 (E_RNA)
where:
Base-Base interactions energy: -151.442
where: short stacking energy: -61.755
Base-Backbone interact. energy: -0.172
local terms energy: -84.757891
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -19.458
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -182.919359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.917301 (E_RNA)
where:
Base-Base interactions energy: -121.793
where: short stacking energy: -44.067
Base-Backbone interact. energy: -0.074
local terms energy: -62.050184
where:
bonds (distance) C4'-P energy: -10.734
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -13.164
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -3.536
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -199.812790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.812790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.456700 (E_RNA)
where:
Base-Base interactions energy: -128.381
where: short stacking energy: -50.160
Base-Backbone interact. energy: 0.179
local terms energy: -75.254844
where:
bonds (distance) C4'-P energy: -13.884
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -17.679
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -176.418902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.418902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.635827 (E_RNA)
where:
Base-Base interactions energy: -118.152
where: short stacking energy: -48.223
Base-Backbone interact. energy: -0.066
local terms energy: -61.418266
where:
bonds (distance) C4'-P energy: -10.469
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -11.100
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -8.064
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -173.832381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.832381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.011628 (E_RNA)
where:
Base-Base interactions energy: -129.431
where: short stacking energy: -46.984
Base-Backbone interact. energy: 0.420
local terms energy: -48.000687
where:
bonds (distance) C4'-P energy: -8.239
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -5.846
flat angles P-C4'-P energy: -8.215
tors. eta vs tors. theta energy: -10.824
Dist. restrs. and SS energy: 3.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -117.059252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.059252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.972262 (E_RNA)
where:
Base-Base interactions energy: -73.739
where: short stacking energy: -25.406
Base-Backbone interact. energy: -0.229
local terms energy: -47.003548
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: 4.181
Dist. restrs. and SS energy: 3.913 (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: 22
Temperature: 1.350000
Total energy: -123.853641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.853641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.598279 (E_RNA)
where:
Base-Base interactions energy: -91.949
where: short stacking energy: -27.390
Base-Backbone interact. energy: 1.177
local terms energy: -44.826119
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -7.335
flat angles P-C4'-P energy: -3.902
tors. eta vs tors. theta energy: -5.566
Dist. restrs. and SS energy: 11.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -237.694531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.694531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.836174 (E_RNA)
where:
Base-Base interactions energy: -153.223
where: short stacking energy: -68.783
Base-Backbone interact. energy: -0.398
local terms energy: -84.806775
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -222.978178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.978178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.668419 (E_RNA)
where:
Base-Base interactions energy: -142.511
where: short stacking energy: -63.261
Base-Backbone interact. energy: -0.554
local terms energy: -82.084852
where:
bonds (distance) C4'-P energy: -15.338
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -17.187
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -17.494
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -200.892950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.892950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.872978 (E_RNA)
where:
Base-Base interactions energy: -124.165
where: short stacking energy: -48.943
Base-Backbone interact. energy: -0.302
local terms energy: -77.405844
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -9.202
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -197.588541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.588541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.504214 (E_RNA)
where:
Base-Base interactions energy: -122.447
where: short stacking energy: -54.233
Base-Backbone interact. energy: -0.277
local terms energy: -76.780709
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -16.660
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -15.620
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -183.199651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.199651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.596557 (E_RNA)
where:
Base-Base interactions energy: -124.399
where: short stacking energy: -50.729
Base-Backbone interact. energy: -0.654
local terms energy: -61.544223
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -11.597
flat angles P-C4'-P energy: -6.289
tors. eta vs tors. theta energy: -12.348
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -188.288346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.288346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.481696 (E_RNA)
where:
Base-Base interactions energy: -134.019
where: short stacking energy: -54.835
Base-Backbone interact. energy: -0.170
local terms energy: -58.292558
where:
bonds (distance) C4'-P energy: -9.947
bonds (distance) P-C4' energy: -13.011
flat angles C4'-P-C4' energy: -13.589
flat angles P-C4'-P energy: -7.512
tors. eta vs tors. theta energy: -14.232
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -109.001461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.689831 (E_RNA)
where:
Base-Base interactions energy: -71.328
where: short stacking energy: -21.352
Base-Backbone interact. energy: 1.220
local terms energy: -46.581786
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -0.489
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: 0.813
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -133.484997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.859918 (E_RNA)
where:
Base-Base interactions energy: -95.388
where: short stacking energy: -35.787
Base-Backbone interact. energy: -0.098
local terms energy: -41.374632
where:
bonds (distance) C4'-P energy: -11.643
bonds (distance) P-C4' energy: -0.567
flat angles C4'-P-C4' energy: -9.197
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -6.751
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -232.035765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.035765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.373124 (E_RNA)
where:
Base-Base interactions energy: -143.302
where: short stacking energy: -65.242
Base-Backbone interact. energy: -0.583
local terms energy: -88.488450
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -17.896
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: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -224.178664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.362302 (E_RNA)
where:
Base-Base interactions energy: -151.282
where: short stacking energy: -63.676
Base-Backbone interact. energy: -0.684
local terms energy: -72.395756
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -11.160
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -17.293
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: 3, replica: 1
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -204.123888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.123888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.306557 (E_RNA)
where:
Base-Base interactions energy: -141.395
where: short stacking energy: -52.686
Base-Backbone interact. energy: -0.192
local terms energy: -62.719565
where:
bonds (distance) C4'-P energy: -9.657
bonds (distance) P-C4' energy: -18.292
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -5.008
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -185.372043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.372043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.130935 (E_RNA)
where:
Base-Base interactions energy: -120.391
where: short stacking energy: -45.136
Base-Backbone interact. energy: -0.388
local terms energy: -66.352054
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -12.056
tors. eta vs tors. theta energy: -6.094
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -193.219832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.219832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.433486 (E_RNA)
where:
Base-Base interactions energy: -135.674
where: short stacking energy: -50.526
Base-Backbone interact. energy: -0.433
local terms energy: -61.674210
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -9.870
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -7.188
tors. eta vs tors. theta energy: -11.861
Dist. restrs. and SS energy: 4.214 (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: 4
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -158.740006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.659119 (E_RNA)
where:
Base-Base interactions energy: -98.381
where: short stacking energy: -40.473
Base-Backbone interact. energy: -0.826
local terms energy: -66.824670
where:
bonds (distance) C4'-P energy: -14.046
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -14.566
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -8.724
Dist. restrs. and SS energy: 5.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -110.203412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.203412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.560434 (E_RNA)
where:
Base-Base interactions energy: -74.455
where: short stacking energy: -32.103
Base-Backbone interact. energy: -0.181
local terms energy: -45.924209
where:
bonds (distance) C4'-P energy: -9.673
bonds (distance) P-C4' energy: -17.085
flat angles C4'-P-C4' energy: -10.099
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -4.225
Dist. restrs. and SS energy: 10.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -107.819905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.766291 (E_RNA)
where:
Base-Base interactions energy: -73.992
where: short stacking energy: -23.903
Base-Backbone interact. energy: 2.024
local terms energy: -44.461169
where:
bonds (distance) C4'-P energy: -15.036
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -5.826
flat angles P-C4'-P energy: -2.352
tors. eta vs tors. theta energy: -4.514
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -234.519856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.519856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.574465 (E_RNA)
where:
Base-Base interactions energy: -156.464
where: short stacking energy: -69.566
Base-Backbone interact. energy: -0.555
local terms energy: -77.555016
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -15.791
flat angles C4'-P-C4' energy: -13.666
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -19.559
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: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -235.241064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.241064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.375176 (E_RNA)
where:
Base-Base interactions energy: -159.319
where: short stacking energy: -68.304
Base-Backbone interact. energy: -0.681
local terms energy: -75.395376
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -11.860
tors. eta vs tors. theta energy: -18.126
Dist. restrs. and SS energy: 0.134 (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: 1
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -214.953492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.953492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.126292 (E_RNA)
where:
Base-Base interactions energy: -150.157
where: short stacking energy: -64.966
Base-Backbone interact. energy: -0.445
local terms energy: -64.524741
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -12.117
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -8.566
tors. eta vs tors. theta energy: -14.753
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -188.786200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.368829 (E_RNA)
where:
Base-Base interactions energy: -126.121
where: short stacking energy: -39.333
Base-Backbone interact. energy: -0.307
local terms energy: -63.941054
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -15.625
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -9.748
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -177.301147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.075072 (E_RNA)
where:
Base-Base interactions energy: -128.308
where: short stacking energy: -49.968
Base-Backbone interact. energy: -0.364
local terms energy: -50.402641
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -9.875
flat angles P-C4'-P energy: -5.688
tors. eta vs tors. theta energy: -6.775
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -161.198820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.852696 (E_RNA)
where:
Base-Base interactions energy: -112.692
where: short stacking energy: -45.182
Base-Backbone interact. energy: 1.191
local terms energy: -55.351389
where:
bonds (distance) C4'-P energy: -12.475
bonds (distance) P-C4' energy: -13.873
flat angles C4'-P-C4' energy: -3.374
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: -16.385
Dist. restrs. and SS energy: 5.654 (S_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: 25
Temperature: 1.285714
Total energy: -149.091795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.414121 (E_RNA)
where:
Base-Base interactions energy: -93.540
where: short stacking energy: -37.028
Base-Backbone interact. energy: 0.478
local terms energy: -57.352201
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -14.645
flat angles C4'-P-C4' energy: -6.627
flat angles P-C4'-P energy: -8.709
tors. eta vs tors. theta energy: -7.908
Dist. restrs. and SS energy: 1.322 (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: 25
Temperature: 1.350000
Total energy: -121.079151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.090768 (E_RNA)
where:
Base-Base interactions energy: -75.940
where: short stacking energy: -25.309
Base-Backbone interact. energy: -0.167
local terms energy: -53.102088
where:
bonds (distance) C4'-P energy: -11.486
bonds (distance) P-C4' energy: -16.268
flat angles C4'-P-C4' energy: -11.918
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: -1.163
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -239.174383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.174383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.548441 (E_RNA)
where:
Base-Base interactions energy: -155.147
where: short stacking energy: -65.284
Base-Backbone interact. energy: -0.224
local terms energy: -84.364567
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -18.781
flat angles C4'-P-C4' energy: -16.431
flat angles P-C4'-P energy: -11.655
tors. eta vs tors. theta energy: -19.354
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -236.272361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.433748 (E_RNA)
where:
Base-Base interactions energy: -155.502
where: short stacking energy: -68.562
Base-Backbone interact. energy: -0.471
local terms energy: -80.460511
where:
bonds (distance) C4'-P energy: -15.069
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -15.010
flat angles P-C4'-P energy: -14.407
tors. eta vs tors. theta energy: -17.022
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -217.080110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.080110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.782596 (E_RNA)
where:
Base-Base interactions energy: -145.626
where: short stacking energy: -61.080
Base-Backbone interact. energy: -0.289
local terms energy: -71.868199
where:
bonds (distance) C4'-P energy: -14.287
bonds (distance) P-C4' energy: -15.912
flat angles C4'-P-C4' energy: -15.490
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: -16.935
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: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -173.618051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.322233 (E_RNA)
where:
Base-Base interactions energy: -110.090
where: short stacking energy: -44.330
Base-Backbone interact. energy: -0.130
local terms energy: -68.102193
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -19.770
flat angles C4'-P-C4' energy: -14.344
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -9.191
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -183.319753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.754361 (E_RNA)
where:
Base-Base interactions energy: -113.038
where: short stacking energy: -45.828
Base-Backbone interact. energy: -0.010
local terms energy: -72.705722
where:
bonds (distance) C4'-P energy: -13.927
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -16.361
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -155.662624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.662624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.899316 (E_RNA)
where:
Base-Base interactions energy: -110.006
where: short stacking energy: -42.209
Base-Backbone interact. energy: 2.482
local terms energy: -51.374814
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -8.224
flat angles P-C4'-P energy: -8.147
tors. eta vs tors. theta energy: -4.378
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -182.835669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.835669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.840192 (E_RNA)
where:
Base-Base interactions energy: -121.739
where: short stacking energy: -54.896
Base-Backbone interact. energy: -0.173
local terms energy: -62.928590
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -12.066
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -7.530
tors. eta vs tors. theta energy: -14.060
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -92.264733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.264733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.276043 (E_RNA)
where:
Base-Base interactions energy: -68.542
where: short stacking energy: -22.124
Base-Backbone interact. energy: 0.293
local terms energy: -36.026793
where:
bonds (distance) C4'-P energy: -8.946
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -9.419
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: -0.605
Dist. restrs. and SS energy: 12.011 (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: 27
Temperature: 0.900000
Total energy: -230.337972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.337972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.638153 (E_RNA)
where:
Base-Base interactions energy: -159.864
where: short stacking energy: -71.644
Base-Backbone interact. energy: 0.383
local terms energy: -74.737214
where:
bonds (distance) C4'-P energy: -15.310
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -13.936
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -17.077
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -228.414157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.414157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.483065 (E_RNA)
where:
Base-Base interactions energy: -145.572
where: short stacking energy: -60.720
Base-Backbone interact. energy: -0.340
local terms energy: -82.570728
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -18.673
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -17.697
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: 1
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -200.942630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.942630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.508324 (E_RNA)
where:
Base-Base interactions energy: -134.262
where: short stacking energy: -59.222
Base-Backbone interact. energy: 1.059
local terms energy: -68.304771
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -11.382
flat angles C4'-P-C4' energy: -14.088
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -20.786
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: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -185.959808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.959808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.588679 (E_RNA)
where:
Base-Base interactions energy: -116.755
where: short stacking energy: -48.509
Base-Backbone interact. energy: -0.033
local terms energy: -72.800213
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -12.529
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -18.142
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -201.909286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.909286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.297038 (E_RNA)
where:
Base-Base interactions energy: -139.934
where: short stacking energy: -49.497
Base-Backbone interact. energy: 3.321
local terms energy: -67.683966
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -14.927
flat angles P-C4'-P energy: -10.677
tors. eta vs tors. theta energy: -11.045
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -187.404075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.404075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.269157 (E_RNA)
where:
Base-Base interactions energy: -117.029
where: short stacking energy: -54.515
Base-Backbone interact. energy: -0.499
local terms energy: -71.916957
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -11.888
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -170.550205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.512976 (E_RNA)
where:
Base-Base interactions energy: -117.820
where: short stacking energy: -43.502
Base-Backbone interact. energy: 1.629
local terms energy: -55.322751
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -13.911
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -10.782
tors. eta vs tors. theta energy: -7.978
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -156.766605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.766605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.179088 (E_RNA)
where:
Base-Base interactions energy: -99.143
where: short stacking energy: -31.220
Base-Backbone interact. energy: -0.239
local terms energy: -60.931647
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -4.589
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -228.136930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.136930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.188164 (E_RNA)
where:
Base-Base interactions energy: -150.849
where: short stacking energy: -66.687
Base-Backbone interact. energy: -0.329
local terms energy: -77.086031
where:
bonds (distance) C4'-P energy: -17.784
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -10.278
tors. eta vs tors. theta energy: -15.797
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -224.398622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.398622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.763801 (E_RNA)
where:
Base-Base interactions energy: -149.956
where: short stacking energy: -64.404
Base-Backbone interact. energy: -0.369
local terms energy: -76.795411
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -10.229
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -211.924829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.924829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.399591 (E_RNA)
where:
Base-Base interactions energy: -134.699
where: short stacking energy: -58.161
Base-Backbone interact. energy: -0.251
local terms energy: -77.449466
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -21.253
Dist. restrs. and SS energy: 0.475 (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: 3
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -192.219153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.900640 (E_RNA)
where:
Base-Base interactions energy: -127.586
where: short stacking energy: -49.695
Base-Backbone interact. energy: -0.183
local terms energy: -66.131581
where:
bonds (distance) C4'-P energy: -11.528
bonds (distance) P-C4' energy: -15.756
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -11.325
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -201.951514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.239608 (E_RNA)
where:
Base-Base interactions energy: -131.103
where: short stacking energy: -51.620
Base-Backbone interact. energy: -0.259
local terms energy: -72.216396
where:
bonds (distance) C4'-P energy: -10.403
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -13.107
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -169.493242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.493242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.081534 (E_RNA)
where:
Base-Base interactions energy: -107.951
where: short stacking energy: -39.992
Base-Backbone interact. energy: 2.589
local terms energy: -65.720165
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -6.110
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -172.419463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.419463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.132183 (E_RNA)
where:
Base-Base interactions energy: -126.475
where: short stacking energy: -45.719
Base-Backbone interact. energy: 0.788
local terms energy: -48.445493
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -8.181
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.208
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -154.265812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.265812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.482581 (E_RNA)
where:
Base-Base interactions energy: -96.797
where: short stacking energy: -31.415
Base-Backbone interact. energy: 0.159
local terms energy: -62.956251
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -12.248
flat angles C4'-P-C4' energy: -9.063
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -12.580
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -222.571583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.571583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.930223 (E_RNA)
where:
Base-Base interactions energy: -147.615
where: short stacking energy: -65.713
Base-Backbone interact. energy: -0.709
local terms energy: -75.146024
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -11.382
flat angles C4'-P-C4' energy: -14.692
flat angles P-C4'-P energy: -11.475
tors. eta vs tors. theta energy: -19.467
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -217.477605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.046138 (E_RNA)
where:
Base-Base interactions energy: -144.136
where: short stacking energy: -66.334
Base-Backbone interact. energy: 0.043
local terms energy: -73.952324
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -14.001
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -18.832
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -214.643362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.955747 (E_RNA)
where:
Base-Base interactions energy: -140.110
where: short stacking energy: -55.074
Base-Backbone interact. energy: -0.342
local terms energy: -74.886296
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -198.722945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.494326 (E_RNA)
where:
Base-Base interactions energy: -135.106
where: short stacking energy: -55.840
Base-Backbone interact. energy: 0.516
local terms energy: -66.596328
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -14.972
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -183.313237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.313237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.416844 (E_RNA)
where:
Base-Base interactions energy: -117.301
where: short stacking energy: -45.941
Base-Backbone interact. energy: 0.422
local terms energy: -70.538044
where:
bonds (distance) C4'-P energy: -13.199
bonds (distance) P-C4' energy: -20.539
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -7.672
Dist. restrs. and SS energy: 4.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -180.356309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.356309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.756943 (E_RNA)
where:
Base-Base interactions energy: -128.467
where: short stacking energy: -46.067
Base-Backbone interact. energy: 0.328
local terms energy: -55.402658
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -3.469
flat angles P-C4'-P energy: -4.730
tors. eta vs tors. theta energy: -11.422
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -165.492306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.492306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.691875 (E_RNA)
where:
Base-Base interactions energy: -116.310
where: short stacking energy: -35.646
Base-Backbone interact. energy: -0.163
local terms energy: -50.480372
where:
bonds (distance) C4'-P energy: -5.166
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -10.751
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -9.286
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -161.449305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.449305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.827939 (E_RNA)
where:
Base-Base interactions energy: -117.437
where: short stacking energy: -47.251
Base-Backbone interact. energy: -0.110
local terms energy: -48.281717
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -5.860
flat angles C4'-P-C4' energy: -10.769
flat angles P-C4'-P energy: -7.128
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -226.422978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.807127 (E_RNA)
where:
Base-Base interactions energy: -148.961
where: short stacking energy: -68.234
Base-Backbone interact. energy: 0.043
local terms energy: -77.888843
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -17.023
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -19.695
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -233.938053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.159527 (E_RNA)
where:
Base-Base interactions energy: -159.168
where: short stacking energy: -73.561
Base-Backbone interact. energy: 0.029
local terms energy: -75.035159
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -15.196
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -18.985
Dist. restrs. and SS energy: 0.221 (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: 8
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -219.509641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.509641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.786117 (E_RNA)
where:
Base-Base interactions energy: -146.371
where: short stacking energy: -61.943
Base-Backbone interact. energy: -0.294
local terms energy: -73.710873
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -13.545
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -191.931211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.143366 (E_RNA)
where:
Base-Base interactions energy: -134.705
where: short stacking energy: -51.291
Base-Backbone interact. energy: -0.423
local terms energy: -57.537692
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -16.547
flat angles P-C4'-P energy: -1.596
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -205.354191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.462992 (E_RNA)
where:
Base-Base interactions energy: -132.929
where: short stacking energy: -53.908
Base-Backbone interact. energy: -0.185
local terms energy: -72.760232
where:
bonds (distance) C4'-P energy: -13.197
bonds (distance) P-C4' energy: -20.691
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -7.967
tors. eta vs tors. theta energy: -15.976
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -177.491595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.491595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.164108 (E_RNA)
where:
Base-Base interactions energy: -121.582
where: short stacking energy: -44.027
Base-Backbone interact. energy: -0.514
local terms energy: -57.107943
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -11.022
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -8.682
tors. eta vs tors. theta energy: -9.251
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -161.436434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.436434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.561160 (E_RNA)
where:
Base-Base interactions energy: -114.031
where: short stacking energy: -42.216
Base-Backbone interact. energy: 1.775
local terms energy: -54.305544
where:
bonds (distance) C4'-P energy: -11.974
bonds (distance) P-C4' energy: -12.408
flat angles C4'-P-C4' energy: -14.541
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -9.846
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: 8, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -138.729414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.729414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.887679 (E_RNA)
where:
Base-Base interactions energy: -97.407
where: short stacking energy: -38.923
Base-Backbone interact. energy: -0.016
local terms energy: -47.018352
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -5.661
flat angles P-C4'-P energy: -1.551
tors. eta vs tors. theta energy: -6.112
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -223.695384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.373032 (E_RNA)
where:
Base-Base interactions energy: -149.528
where: short stacking energy: -64.529
Base-Backbone interact. energy: -0.278
local terms energy: -74.567265
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -16.035
flat angles C4'-P-C4' energy: -14.551
flat angles P-C4'-P energy: -9.074
tors. eta vs tors. theta energy: -18.462
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: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -238.616138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.616138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.317544 (E_RNA)
where:
Base-Base interactions energy: -155.457
where: short stacking energy: -65.412
Base-Backbone interact. energy: -0.401
local terms energy: -83.713602
where:
bonds (distance) C4'-P energy: -16.468
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -16.432
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -18.314
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -202.431406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.034835 (E_RNA)
where:
Base-Base interactions energy: -131.607
where: short stacking energy: -50.180
Base-Backbone interact. energy: -0.275
local terms energy: -71.644290
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -12.952
flat angles P-C4'-P energy: -6.232
tors. eta vs tors. theta energy: -16.708
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -208.830101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.830101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.889259 (E_RNA)
where:
Base-Base interactions energy: -144.823
where: short stacking energy: -62.182
Base-Backbone interact. energy: -0.093
local terms energy: -63.973947
where:
bonds (distance) C4'-P energy: -10.417
bonds (distance) P-C4' energy: -15.006
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -10.368
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: 4
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -196.904206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.017714 (E_RNA)
where:
Base-Base interactions energy: -126.060
where: short stacking energy: -52.240
Base-Backbone interact. energy: -0.538
local terms energy: -71.447677
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -10.491
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -16.369
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -168.747750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.747750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.658416 (E_RNA)
where:
Base-Base interactions energy: -111.698
where: short stacking energy: -49.192
Base-Backbone interact. energy: -0.247
local terms energy: -62.203389
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -6.288
flat angles C4'-P-C4' energy: -15.772
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -13.207
Dist. restrs. and SS energy: 4.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -174.072080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.495613 (E_RNA)
where:
Base-Base interactions energy: -112.994
where: short stacking energy: -40.663
Base-Backbone interact. energy: -0.008
local terms energy: -61.493748
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -9.213
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -10.193
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: 8, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -155.102519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.220458 (E_RNA)
where:
Base-Base interactions energy: -112.574
where: short stacking energy: -41.304
Base-Backbone interact. energy: -0.002
local terms energy: -44.677046
where:
bonds (distance) C4'-P energy: -14.056
bonds (distance) P-C4' energy: -13.124
flat angles C4'-P-C4' energy: -7.215
flat angles P-C4'-P energy: -5.309
tors. eta vs tors. theta energy: -4.973
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -243.915643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.915643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.400222 (E_RNA)
where:
Base-Base interactions energy: -154.719
where: short stacking energy: -70.485
Base-Backbone interact. energy: -0.501
local terms energy: -89.181070
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -17.906
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: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -220.006648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.006648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.105236 (E_RNA)
where:
Base-Base interactions energy: -148.684
where: short stacking energy: -61.387
Base-Backbone interact. energy: -0.322
local terms energy: -71.099030
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -13.925
flat angles C4'-P-C4' energy: -14.296
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -19.405
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -208.956687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.956687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.112228 (E_RNA)
where:
Base-Base interactions energy: -139.169
where: short stacking energy: -50.575
Base-Backbone interact. energy: -0.429
local terms energy: -69.514144
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -13.472
flat angles C4'-P-C4' energy: -17.505
flat angles P-C4'-P energy: -10.960
tors. eta vs tors. theta energy: -12.551
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -208.094523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.691102 (E_RNA)
where:
Base-Base interactions energy: -138.270
where: short stacking energy: -57.954
Base-Backbone interact. energy: -0.011
local terms energy: -74.481446
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -11.204
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -204.485530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.485530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.582483 (E_RNA)
where:
Base-Base interactions energy: -138.276
where: short stacking energy: -53.703
Base-Backbone interact. energy: -0.111
local terms energy: -68.256044
where:
bonds (distance) C4'-P energy: -14.050
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -6.701
tors. eta vs tors. theta energy: -15.439
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -165.923064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.923064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.692078 (E_RNA)
where:
Base-Base interactions energy: -106.511
where: short stacking energy: -40.329
Base-Backbone interact. energy: -0.798
local terms energy: -61.382501
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -11.420
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -8.131
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -137.064453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.064453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.025034 (E_RNA)
where:
Base-Base interactions energy: -87.699
where: short stacking energy: -35.657
Base-Backbone interact. energy: -0.191
local terms energy: -58.134656
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -11.430
flat angles P-C4'-P energy: -9.647
tors. eta vs tors. theta energy: -9.443
Dist. restrs. and SS energy: 8.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -175.229313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.229313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.007513 (E_RNA)
where:
Base-Base interactions energy: -120.044
where: short stacking energy: -50.080
Base-Backbone interact. energy: -0.020
local terms energy: -57.309673
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -10.346
flat angles P-C4'-P energy: -5.642
tors. eta vs tors. theta energy: -8.885
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -235.664843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.996814 (E_RNA)
where:
Base-Base interactions energy: -153.794
where: short stacking energy: -64.783
Base-Backbone interact. energy: -0.486
local terms energy: -81.716280
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -15.681
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -18.683
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -218.847532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.064089 (E_RNA)
where:
Base-Base interactions energy: -143.064
where: short stacking energy: -59.549
Base-Backbone interact. energy: -0.463
local terms energy: -75.537338
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -14.897
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -207.958424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.958424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.546416 (E_RNA)
where:
Base-Base interactions energy: -135.340
where: short stacking energy: -55.826
Base-Backbone interact. energy: -0.270
local terms energy: -72.937195
where:
bonds (distance) C4'-P energy: -12.274
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -17.181
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -12.236
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: 4, replica: 4
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -194.188785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.188785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.301601 (E_RNA)
where:
Base-Base interactions energy: -135.088
where: short stacking energy: -54.728
Base-Backbone interact. energy: 0.763
local terms energy: -62.678281
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -10.860
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -11.835
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -203.202245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.278773 (E_RNA)
where:
Base-Base interactions energy: -131.272
where: short stacking energy: -53.281
Base-Backbone interact. energy: -0.112
local terms energy: -75.842088
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -16.832
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -15.826
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -168.243036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.587702 (E_RNA)
where:
Base-Base interactions energy: -105.426
where: short stacking energy: -43.174
Base-Backbone interact. energy: 0.688
local terms energy: -65.850085
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -12.167
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -10.557
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -141.029569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.029569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.352870 (E_RNA)
where:
Base-Base interactions energy: -92.037
where: short stacking energy: -29.313
Base-Backbone interact. energy: -0.293
local terms energy: -54.023174
where:
bonds (distance) C4'-P energy: -8.344
bonds (distance) P-C4' energy: -10.772
flat angles C4'-P-C4' energy: -15.170
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -192.238565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.238565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.711280 (E_RNA)
where:
Base-Base interactions energy: -128.669
where: short stacking energy: -56.636
Base-Backbone interact. energy: -0.112
local terms energy: -66.316833
where:
bonds (distance) C4'-P energy: -11.359
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -11.613
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -238.269800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.269800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.269800 (E_RNA)
where:
Base-Base interactions energy: -154.175
where: short stacking energy: -68.381
Base-Backbone interact. energy: -0.546
local terms energy: -83.922655
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -16.709
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -20.270
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -227.325805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.325805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.411965 (E_RNA)
where:
Base-Base interactions energy: -150.629
where: short stacking energy: -62.803
Base-Backbone interact. energy: 0.810
local terms energy: -77.593893
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -19.288
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -204.648684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.648684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.801017 (E_RNA)
where:
Base-Base interactions energy: -142.041
where: short stacking energy: -55.348
Base-Backbone interact. energy: -1.061
local terms energy: -62.550174
where:
bonds (distance) C4'-P energy: -10.538
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -10.779
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -204.217133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.476180 (E_RNA)
where:
Base-Base interactions energy: -140.261
where: short stacking energy: -51.350
Base-Backbone interact. energy: 0.059
local terms energy: -64.274101
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -15.743
flat angles C4'-P-C4' energy: -9.717
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -11.703
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -211.699762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.100482 (E_RNA)
where:
Base-Base interactions energy: -135.949
where: short stacking energy: -50.973
Base-Backbone interact. energy: -0.461
local terms energy: -75.691021
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -7.514
tors. eta vs tors. theta energy: -17.096
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: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -163.883231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.883231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.988831 (E_RNA)
where:
Base-Base interactions energy: -114.422
where: short stacking energy: -39.193
Base-Backbone interact. energy: -0.483
local terms energy: -54.352085
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -5.671
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -8.220
tors. eta vs tors. theta energy: -11.238
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -167.455620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.455620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.065307 (E_RNA)
where:
Base-Base interactions energy: -110.448
where: short stacking energy: -39.226
Base-Backbone interact. energy: -0.111
local terms energy: -57.802314
where:
bonds (distance) C4'-P energy: -9.980
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -7.356
tors. eta vs tors. theta energy: -7.803
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -130.088253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.342263 (E_RNA)
where:
Base-Base interactions energy: -84.116
where: short stacking energy: -26.481
Base-Backbone interact. energy: -0.209
local terms energy: -50.300259
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -11.776
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -8.074
tors. eta vs tors. theta energy: 0.352
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -238.015669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.015669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.391436 (E_RNA)
where:
Base-Base interactions energy: -154.681
where: short stacking energy: -65.761
Base-Backbone interact. energy: -0.314
local terms energy: -83.985039
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -15.502
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -18.095
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -218.649029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.649029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.683242 (E_RNA)
where:
Base-Base interactions energy: -142.360
where: short stacking energy: -56.378
Base-Backbone interact. energy: -0.283
local terms energy: -76.039413
where:
bonds (distance) C4'-P energy: -18.873
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -9.853
tors. eta vs tors. theta energy: -13.829
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -210.285538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.285538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.713942 (E_RNA)
where:
Base-Base interactions energy: -143.479
where: short stacking energy: -55.536
Base-Backbone interact. energy: -0.552
local terms energy: -69.539075
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -11.733
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -15.325
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -210.667450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.786898 (E_RNA)
where:
Base-Base interactions energy: -145.831
where: short stacking energy: -56.769
Base-Backbone interact. energy: -0.389
local terms energy: -64.567270
where:
bonds (distance) C4'-P energy: -12.151
bonds (distance) P-C4' energy: -12.317
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -11.094
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -193.994436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.994436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.058444 (E_RNA)
where:
Base-Base interactions energy: -128.199
where: short stacking energy: -49.721
Base-Backbone interact. energy: -0.108
local terms energy: -67.033579
where:
bonds (distance) C4'-P energy: -10.335
bonds (distance) P-C4' energy: -13.535
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -184.682897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.682897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.065568 (E_RNA)
where:
Base-Base interactions energy: -117.493
where: short stacking energy: -43.463
Base-Backbone interact. energy: -0.475
local terms energy: -68.097710
where:
bonds (distance) C4'-P energy: -14.448
bonds (distance) P-C4' energy: -13.517
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -8.098
tors. eta vs tors. theta energy: -15.562
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -138.484311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.241920 (E_RNA)
where:
Base-Base interactions energy: -89.296
where: short stacking energy: -19.716
Base-Backbone interact. energy: -0.871
local terms energy: -54.074911
where:
bonds (distance) C4'-P energy: -11.620
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -9.237
flat angles P-C4'-P energy: -8.264
tors. eta vs tors. theta energy: -8.747
Dist. restrs. and SS energy: 5.758 (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: 2
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -149.271758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.271758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.685508 (E_RNA)
where:
Base-Base interactions energy: -96.513
where: short stacking energy: -29.249
Base-Backbone interact. energy: 4.059
local terms energy: -59.231603
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -13.971
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -1.691
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -232.515211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.148681 (E_RNA)
where:
Base-Base interactions energy: -149.956
where: short stacking energy: -64.706
Base-Backbone interact. energy: -0.395
local terms energy: -82.797868
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -18.698
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -19.392
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -230.540848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.938368 (E_RNA)
where:
Base-Base interactions energy: -148.157
where: short stacking energy: -67.680
Base-Backbone interact. energy: -0.528
local terms energy: -82.253425
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -17.268
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -227.660975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.660975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.063546 (E_RNA)
where:
Base-Base interactions energy: -152.989
where: short stacking energy: -66.183
Base-Backbone interact. energy: -0.513
local terms energy: -76.270172
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -16.605
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -201.173520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.173520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.102163 (E_RNA)
where:
Base-Base interactions energy: -136.634
where: short stacking energy: -54.133
Base-Backbone interact. energy: -0.563
local terms energy: -64.905138
where:
bonds (distance) C4'-P energy: -9.897
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -14.261
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -10.782
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -212.886396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.886396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.901638 (E_RNA)
where:
Base-Base interactions energy: -152.230
where: short stacking energy: -63.556
Base-Backbone interact. energy: -0.048
local terms energy: -61.453829
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -13.576
flat angles C4'-P-C4' energy: -11.339
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -160.204231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.433128 (E_RNA)
where:
Base-Base interactions energy: -117.128
where: short stacking energy: -44.707
Base-Backbone interact. energy: -0.326
local terms energy: -44.397123
where:
bonds (distance) C4'-P energy: -3.612
bonds (distance) P-C4' energy: -9.475
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -2.111
tors. eta vs tors. theta energy: -14.636
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -140.002828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.002828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.630968 (E_RNA)
where:
Base-Base interactions energy: -89.770
where: short stacking energy: -23.515
Base-Backbone interact. energy: -0.689
local terms energy: -51.171449
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -7.962
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -3.723
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: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -140.477253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.477253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.012439 (E_RNA)
where:
Base-Base interactions energy: -88.715
where: short stacking energy: -31.524
Base-Backbone interact. energy: 0.331
local terms energy: -65.643647
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -11.260
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -9.664
tors. eta vs tors. theta energy: -9.411
Dist. restrs. and SS energy: 10.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -231.101192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.101192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.511425 (E_RNA)
where:
Base-Base interactions energy: -148.718
where: short stacking energy: -63.958
Base-Backbone interact. energy: -0.400
local terms energy: -82.392619
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -19.306
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -228.854291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.473713 (E_RNA)
where:
Base-Base interactions energy: -153.113
where: short stacking energy: -66.995
Base-Backbone interact. energy: -0.408
local terms energy: -79.714059
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -20.506
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.762 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -227.319431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.319431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.350813 (E_RNA)
where:
Base-Base interactions energy: -151.524
where: short stacking energy: -63.034
Base-Backbone interact. energy: -0.474
local terms energy: -75.352975
where:
bonds (distance) C4'-P energy: -10.361
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -13.550
tors. eta vs tors. theta energy: -15.804
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: 37
Temperature: 1.092857
Total energy: -220.074754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.074754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.320128 (E_RNA)
where:
Base-Base interactions energy: -142.899
where: short stacking energy: -61.820
Base-Backbone interact. energy: -0.057
local terms energy: -77.363922
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -12.912
tors. eta vs tors. theta energy: -13.410
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: 5, replica: 5
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -191.955714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.955714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.748109 (E_RNA)
where:
Base-Base interactions energy: -120.347
where: short stacking energy: -44.768
Base-Backbone interact. energy: -0.042
local terms energy: -72.359105
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -11.636
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -139.445039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.445039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.118416 (E_RNA)
where:
Base-Base interactions energy: -95.506
where: short stacking energy: -39.246
Base-Backbone interact. energy: -0.527
local terms energy: -50.085276
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -10.671
flat angles P-C4'-P energy: -3.862
tors. eta vs tors. theta energy: -6.124
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -150.798010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.798010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.780764 (E_RNA)
where:
Base-Base interactions energy: -92.381
where: short stacking energy: -30.007
Base-Backbone interact. energy: 1.376
local terms energy: -61.776235
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -12.888
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -130.156735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.156735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.941030 (E_RNA)
where:
Base-Base interactions energy: -96.120
where: short stacking energy: -33.940
Base-Backbone interact. energy: -0.364
local terms energy: -42.456742
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -10.815
flat angles C4'-P-C4' energy: -10.617
flat angles P-C4'-P energy: -7.656
tors. eta vs tors. theta energy: -4.464
Dist. restrs. and SS energy: 8.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -240.123613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.291282 (E_RNA)
where:
Base-Base interactions energy: -160.599
where: short stacking energy: -71.103
Base-Backbone interact. energy: -0.354
local terms energy: -79.801615
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -12.864
tors. eta vs tors. theta energy: -18.015
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -209.794683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.043501 (E_RNA)
where:
Base-Base interactions energy: -140.288
where: short stacking energy: -61.326
Base-Backbone interact. energy: -0.454
local terms energy: -71.301618
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -11.477
flat angles C4'-P-C4' energy: -12.421
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -19.230
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -209.766099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.766099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.803980 (E_RNA)
where:
Base-Base interactions energy: -144.011
where: short stacking energy: -57.310
Base-Backbone interact. energy: -0.252
local terms energy: -65.540603
where:
bonds (distance) C4'-P energy: -10.916
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -7.846
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -14.205
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: 7
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -215.635357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.635357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.704117 (E_RNA)
where:
Base-Base interactions energy: -141.943
where: short stacking energy: -58.914
Base-Backbone interact. energy: 0.288
local terms energy: -74.049246
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -14.409
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -192.108518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.108518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.673010 (E_RNA)
where:
Base-Base interactions energy: -131.953
where: short stacking energy: -52.651
Base-Backbone interact. energy: -0.226
local terms energy: -60.493804
where:
bonds (distance) C4'-P energy: -8.579
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -12.458
flat angles P-C4'-P energy: -7.860
tors. eta vs tors. theta energy: -16.993
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -145.261019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.370119 (E_RNA)
where:
Base-Base interactions energy: -89.064
where: short stacking energy: -38.364
Base-Backbone interact. energy: -0.337
local terms energy: -57.968970
where:
bonds (distance) C4'-P energy: -10.210
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -7.925
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -126.162949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.162949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.966662 (E_RNA)
where:
Base-Base interactions energy: -75.048
where: short stacking energy: -28.519
Base-Backbone interact. energy: 0.047
local terms energy: -59.110409
where:
bonds (distance) C4'-P energy: -12.914
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -5.152
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -153.649839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.649839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.852785 (E_RNA)
where:
Base-Base interactions energy: -101.093
where: short stacking energy: -37.327
Base-Backbone interact. energy: 0.161
local terms energy: -60.921027
where:
bonds (distance) C4'-P energy: -10.828
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -9.312
Dist. restrs. and SS energy: 8.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -231.074314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.074314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.906265 (E_RNA)
where:
Base-Base interactions energy: -150.879
where: short stacking energy: -68.596
Base-Backbone interact. energy: -0.494
local terms energy: -81.209897
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -210.341882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.654163 (E_RNA)
where:
Base-Base interactions energy: -143.852
where: short stacking energy: -59.631
Base-Backbone interact. energy: -0.146
local terms energy: -66.656539
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -12.039
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -11.596
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: 1
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -213.892514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.459459 (E_RNA)
where:
Base-Base interactions energy: -146.027
where: short stacking energy: -62.787
Base-Backbone interact. energy: -0.288
local terms energy: -70.405360
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -11.521
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -19.241
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -210.894017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.894017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.266412 (E_RNA)
where:
Base-Base interactions energy: -135.109
where: short stacking energy: -55.455
Base-Backbone interact. energy: -0.321
local terms energy: -75.836345
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -15.338
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: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -199.104386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.104386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.683794 (E_RNA)
where:
Base-Base interactions energy: -128.592
where: short stacking energy: -48.480
Base-Backbone interact. energy: 0.043
local terms energy: -73.134673
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -14.431
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -12.113
Dist. restrs. and SS energy: 2.579 (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: 6
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -149.207289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.959250 (E_RNA)
where:
Base-Base interactions energy: -96.189
where: short stacking energy: -30.363
Base-Backbone interact. energy: -0.437
local terms energy: -56.332764
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -11.150
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -2.598
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -144.192060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.826920 (E_RNA)
where:
Base-Base interactions energy: -97.547
where: short stacking energy: -38.813
Base-Backbone interact. energy: -0.348
local terms energy: -49.931728
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -10.557
flat angles C4'-P-C4' energy: -7.766
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -9.370
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -144.724464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.724464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.382554 (E_RNA)
where:
Base-Base interactions energy: -87.957
where: short stacking energy: -29.082
Base-Backbone interact. energy: -0.460
local terms energy: -57.965035
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -17.753
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -1.135
tors. eta vs tors. theta energy: -8.960
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -217.989031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.989031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.153221 (E_RNA)
where:
Base-Base interactions energy: -146.669
where: short stacking energy: -62.903
Base-Backbone interact. energy: -0.450
local terms energy: -71.034566
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -20.188
flat angles P-C4'-P energy: -5.440
tors. eta vs tors. theta energy: -13.998
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -231.450367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.450367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.623152 (E_RNA)
where:
Base-Base interactions energy: -153.701
where: short stacking energy: -63.265
Base-Backbone interact. energy: -0.539
local terms energy: -77.382663
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -15.272
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -14.355
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -224.748534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.748534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.752176 (E_RNA)
where:
Base-Base interactions energy: -151.133
where: short stacking energy: -64.605
Base-Backbone interact. energy: -0.381
local terms energy: -73.726589
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -18.008
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -212.201309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.201309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.092941 (E_RNA)
where:
Base-Base interactions energy: -141.710
where: short stacking energy: -63.059
Base-Backbone interact. energy: 0.172
local terms energy: -74.813349
where:
bonds (distance) C4'-P energy: -15.834
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -16.222
flat angles P-C4'-P energy: -6.589
tors. eta vs tors. theta energy: -18.468
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -185.660320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.651411 (E_RNA)
where:
Base-Base interactions energy: -123.027
where: short stacking energy: -48.616
Base-Backbone interact. energy: -0.334
local terms energy: -66.290439
where:
bonds (distance) C4'-P energy: -14.565
bonds (distance) P-C4' energy: -17.964
flat angles C4'-P-C4' energy: -13.754
flat angles P-C4'-P energy: -8.764
tors. eta vs tors. theta energy: -11.243
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -166.428237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.428237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.000242 (E_RNA)
where:
Base-Base interactions energy: -105.974
where: short stacking energy: -44.365
Base-Backbone interact. energy: 0.561
local terms energy: -65.586683
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -11.954
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -163.294052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.294052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.941286 (E_RNA)
where:
Base-Base interactions energy: -111.360
where: short stacking energy: -42.653
Base-Backbone interact. energy: -0.135
local terms energy: -58.409974
where:
bonds (distance) C4'-P energy: -13.622
bonds (distance) P-C4' energy: -9.742
flat angles C4'-P-C4' energy: -15.429
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -11.766
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -148.009443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.009443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.961114 (E_RNA)
where:
Base-Base interactions energy: -93.149
where: short stacking energy: -30.540
Base-Backbone interact. energy: -0.881
local terms energy: -61.491303
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -14.485
flat angles C4'-P-C4' energy: -15.817
flat angles P-C4'-P energy: -7.277
tors. eta vs tors. theta energy: -10.899
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -228.895989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.029368 (E_RNA)
where:
Base-Base interactions energy: -148.593
where: short stacking energy: -62.634
Base-Backbone interact. energy: -0.285
local terms energy: -80.226873
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -11.734
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -17.679
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -227.190967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.190967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.720098 (E_RNA)
where:
Base-Base interactions energy: -149.267
where: short stacking energy: -65.797
Base-Backbone interact. energy: -0.363
local terms energy: -78.369538
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -13.069
flat angles C4'-P-C4' energy: -14.549
flat angles P-C4'-P energy: -15.248
tors. eta vs tors. theta energy: -16.692
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -224.545828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.545828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.829486 (E_RNA)
where:
Base-Base interactions energy: -153.308
where: short stacking energy: -67.833
Base-Backbone interact. energy: -0.442
local terms energy: -71.079419
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -11.946
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -204.756021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.712145 (E_RNA)
where:
Base-Base interactions energy: -127.922
where: short stacking energy: -55.253
Base-Backbone interact. energy: -0.247
local terms energy: -77.886750
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -13.301
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -19.674
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -180.106062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.106062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.104497 (E_RNA)
where:
Base-Base interactions energy: -121.493
where: short stacking energy: -50.980
Base-Backbone interact. energy: -0.370
local terms energy: -59.242205
where:
bonds (distance) C4'-P energy: -11.665
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -7.336
tors. eta vs tors. theta energy: -12.677
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -179.772114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.884579 (E_RNA)
where:
Base-Base interactions energy: -114.425
where: short stacking energy: -41.390
Base-Backbone interact. energy: -0.418
local terms energy: -66.373308
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -12.549
flat angles P-C4'-P energy: -10.960
tors. eta vs tors. theta energy: -14.481
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -159.395872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.395872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.191756 (E_RNA)
where:
Base-Base interactions energy: -96.229
where: short stacking energy: -36.565
Base-Backbone interact. energy: -0.032
local terms energy: -66.930325
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -13.705
flat angles C4'-P-C4' energy: -15.727
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -13.517
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -175.424815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.424815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.346973 (E_RNA)
where:
Base-Base interactions energy: -109.107
where: short stacking energy: -47.190
Base-Backbone interact. energy: 0.009
local terms energy: -68.249510
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -12.098
tors. eta vs tors. theta energy: -10.993
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -233.978398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.133441 (E_RNA)
where:
Base-Base interactions energy: -151.696
where: short stacking energy: -62.225
Base-Backbone interact. energy: -0.294
local terms energy: -82.219613
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -17.535
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -238.567054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.567054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.006589 (E_RNA)
where:
Base-Base interactions energy: -160.467
where: short stacking energy: -73.650
Base-Backbone interact. energy: 0.216
local terms energy: -80.821752
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -14.346
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -18.625
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -230.465525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.465525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.674784 (E_RNA)
where:
Base-Base interactions energy: -155.129
where: short stacking energy: -68.927
Base-Backbone interact. energy: -0.387
local terms energy: -75.158474
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -17.390
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -15.223
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -204.271056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.271056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.695974 (E_RNA)
where:
Base-Base interactions energy: -138.468
where: short stacking energy: -58.548
Base-Backbone interact. energy: -0.470
local terms energy: -66.757258
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -8.223
tors. eta vs tors. theta energy: -15.989
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -185.674335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.674335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.427638 (E_RNA)
where:
Base-Base interactions energy: -122.726
where: short stacking energy: -43.954
Base-Backbone interact. energy: 0.054
local terms energy: -66.755556
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -12.022
flat angles P-C4'-P energy: -10.416
tors. eta vs tors. theta energy: -10.307
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -196.899465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.899465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.369837 (E_RNA)
where:
Base-Base interactions energy: -123.714
where: short stacking energy: -47.280
Base-Backbone interact. energy: -0.484
local terms energy: -75.172554
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -13.288
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -182.329358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.793866 (E_RNA)
where:
Base-Base interactions energy: -118.325
where: short stacking energy: -47.857
Base-Backbone interact. energy: -0.614
local terms energy: -68.854866
where:
bonds (distance) C4'-P energy: -13.677
bonds (distance) P-C4' energy: -14.654
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -16.236
Dist. restrs. and SS energy: 5.465 (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: 42
Temperature: 1.350000
Total energy: -152.977908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.977908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.249814 (E_RNA)
where:
Base-Base interactions energy: -102.525
where: short stacking energy: -40.278
Base-Backbone interact. energy: 5.816
local terms energy: -63.540992
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -7.368
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -227.860460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.860460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.915188 (E_RNA)
where:
Base-Base interactions energy: -143.829
where: short stacking energy: -62.148
Base-Backbone interact. energy: -0.248
local terms energy: -83.837715
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -18.874
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: 2, replica: 7
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -227.270061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.707237 (E_RNA)
where:
Base-Base interactions energy: -147.815
where: short stacking energy: -66.915
Base-Backbone interact. energy: -0.725
local terms energy: -80.133598
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -18.661
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -218.947227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.947227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.345622 (E_RNA)
where:
Base-Base interactions energy: -140.518
where: short stacking energy: -61.605
Base-Backbone interact. energy: -0.487
local terms energy: -78.439578
where:
bonds (distance) C4'-P energy: -13.707
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -10.308
tors. eta vs tors. theta energy: -17.198
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -208.605594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.605594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.034726 (E_RNA)
where:
Base-Base interactions energy: -139.614
where: short stacking energy: -58.444
Base-Backbone interact. energy: 1.135
local terms energy: -71.555534
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -13.459
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -190.296553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.296553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.899839 (E_RNA)
where:
Base-Base interactions energy: -130.405
where: short stacking energy: -51.136
Base-Backbone interact. energy: -0.134
local terms energy: -60.360466
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -12.562
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -202.865826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.865826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.218577 (E_RNA)
where:
Base-Base interactions energy: -130.709
where: short stacking energy: -51.240
Base-Backbone interact. energy: -0.723
local terms energy: -71.787089
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -13.259
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -8.655
tors. eta vs tors. theta energy: -18.144
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -170.334896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.334896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.675974 (E_RNA)
where:
Base-Base interactions energy: -111.665
where: short stacking energy: -42.426
Base-Backbone interact. energy: -0.391
local terms energy: -60.619296
where:
bonds (distance) C4'-P energy: -11.528
bonds (distance) P-C4' energy: -12.013
flat angles C4'-P-C4' energy: -12.868
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -11.767
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -135.069265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.069265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.795380 (E_RNA)
where:
Base-Base interactions energy: -84.230
where: short stacking energy: -29.302
Base-Backbone interact. energy: -0.922
local terms energy: -54.643878
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -11.465
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -4.635
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: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -239.657861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.657861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.840419 (E_RNA)
where:
Base-Base interactions energy: -153.044
where: short stacking energy: -65.682
Base-Backbone interact. energy: -0.269
local terms energy: -86.538611
where:
bonds (distance) C4'-P energy: -17.814
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -20.461
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -218.247205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.643177 (E_RNA)
where:
Base-Base interactions energy: -140.790
where: short stacking energy: -59.271
Base-Backbone interact. energy: -0.245
local terms energy: -77.609002
where:
bonds (distance) C4'-P energy: -15.122
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -16.860
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -202.240576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.240576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.475425 (E_RNA)
where:
Base-Base interactions energy: -131.765
where: short stacking energy: -53.470
Base-Backbone interact. energy: 1.110
local terms energy: -72.819877
where:
bonds (distance) C4'-P energy: -11.815
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -13.035
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -219.976893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.976893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.389728 (E_RNA)
where:
Base-Base interactions energy: -140.716
where: short stacking energy: -60.562
Base-Backbone interact. energy: -0.594
local terms energy: -79.101120
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -13.745
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -17.859
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -221.333988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.636684 (E_RNA)
where:
Base-Base interactions energy: -148.777
where: short stacking energy: -65.230
Base-Backbone interact. energy: -0.765
local terms energy: -72.094589
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -16.989
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: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -172.800008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.800008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.405019 (E_RNA)
where:
Base-Base interactions energy: -110.907
where: short stacking energy: -44.987
Base-Backbone interact. energy: -0.201
local terms energy: -68.406382
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -13.662
flat angles P-C4'-P energy: -3.782
tors. eta vs tors. theta energy: -14.579
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -189.022652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.022652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.152003 (E_RNA)
where:
Base-Base interactions energy: -126.892
where: short stacking energy: -46.868
Base-Backbone interact. energy: 2.916
local terms energy: -65.176209
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -13.586
flat angles C4'-P-C4' energy: -15.452
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -10.456
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: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -139.418120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.418120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.867720 (E_RNA)
where:
Base-Base interactions energy: -92.665
where: short stacking energy: -47.053
Base-Backbone interact. energy: -0.466
local terms energy: -54.736571
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -13.439
flat angles P-C4'-P energy: -6.686
tors. eta vs tors. theta energy: -6.222
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -233.517508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.517508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.616199 (E_RNA)
where:
Base-Base interactions energy: -151.826
where: short stacking energy: -60.213
Base-Backbone interact. energy: -0.163
local terms energy: -81.791195
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -15.136
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -223.066180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.066180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.118057 (E_RNA)
where:
Base-Base interactions energy: -143.018
where: short stacking energy: -55.015
Base-Backbone interact. energy: -0.279
local terms energy: -79.821812
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -18.122
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -18.494
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: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -207.730563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.730563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.021689 (E_RNA)
where:
Base-Base interactions energy: -143.715
where: short stacking energy: -58.457
Base-Backbone interact. energy: 1.151
local terms energy: -65.458105
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -16.021
flat angles C4'-P-C4' energy: -15.180
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -9.806
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: 2
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -215.120510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.484072 (E_RNA)
where:
Base-Base interactions energy: -147.861
where: short stacking energy: -61.089
Base-Backbone interact. energy: -0.568
local terms energy: -67.055153
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -14.564
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -12.256
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: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -205.360878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.041068 (E_RNA)
where:
Base-Base interactions energy: -131.983
where: short stacking energy: -50.757
Base-Backbone interact. energy: -0.089
local terms energy: -73.968686
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -12.655
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -186.055778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.055778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.757778 (E_RNA)
where:
Base-Base interactions energy: -128.359
where: short stacking energy: -47.048
Base-Backbone interact. energy: -0.470
local terms energy: -57.928672
where:
bonds (distance) C4'-P energy: -11.512
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -12.847
flat angles P-C4'-P energy: -8.342
tors. eta vs tors. theta energy: -7.961
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: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -184.293607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.554390 (E_RNA)
where:
Base-Base interactions energy: -124.403
where: short stacking energy: -53.611
Base-Backbone interact. energy: -0.131
local terms energy: -65.824659
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -16.767
flat angles C4'-P-C4' energy: -10.849
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -14.681
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -130.860668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.860668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.286137 (E_RNA)
where:
Base-Base interactions energy: -86.164
where: short stacking energy: -32.252
Base-Backbone interact. energy: -0.228
local terms energy: -51.893722
where:
bonds (distance) C4'-P energy: -5.325
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -10.009
tors. eta vs tors. theta energy: -5.878
Dist. restrs. and SS energy: 7.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -238.403682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.592672 (E_RNA)
where:
Base-Base interactions energy: -158.414
where: short stacking energy: -67.691
Base-Backbone interact. energy: -0.558
local terms energy: -80.932782
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -14.487
flat angles C4'-P-C4' energy: -17.498
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -17.524
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -226.720135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.720135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.735178 (E_RNA)
where:
Base-Base interactions energy: -151.130
where: short stacking energy: -67.358
Base-Backbone interact. energy: -0.447
local terms energy: -75.157903
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -14.730
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -18.194
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -219.403802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.403802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.618613 (E_RNA)
where:
Base-Base interactions energy: -146.446
where: short stacking energy: -62.106
Base-Backbone interact. energy: -0.503
local terms energy: -72.669883
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -15.703
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -14.136
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: 46
Temperature: 1.092857
Total energy: -206.152152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.495417 (E_RNA)
where:
Base-Base interactions energy: -136.385
where: short stacking energy: -56.129
Base-Backbone interact. energy: 0.535
local terms energy: -70.645700
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -18.635
flat angles P-C4'-P energy: -8.286
tors. eta vs tors. theta energy: -11.358
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: 4
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -204.610234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.411177 (E_RNA)
where:
Base-Base interactions energy: -127.511
where: short stacking energy: -51.563
Base-Backbone interact. energy: -0.385
local terms energy: -77.813582
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -17.244
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -13.343
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -187.201694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.201694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.641042 (E_RNA)
where:
Base-Base interactions energy: -123.060
where: short stacking energy: -45.370
Base-Backbone interact. energy: -0.278
local terms energy: -64.302651
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -14.354
flat angles C4'-P-C4' energy: -14.033
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -12.585
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: 7, replica: 6
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -135.296514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.296514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.943390 (E_RNA)
where:
Base-Base interactions energy: -87.738
where: short stacking energy: -35.177
Base-Backbone interact. energy: -0.218
local terms energy: -56.987222
where:
bonds (distance) C4'-P energy: -13.177
bonds (distance) P-C4' energy: -10.947
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -5.822
tors. eta vs tors. theta energy: -10.652
Dist. restrs. and SS energy: 9.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -164.521913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.521913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.667443 (E_RNA)
where:
Base-Base interactions energy: -110.461
where: short stacking energy: -46.810
Base-Backbone interact. energy: -0.420
local terms energy: -55.786456
where:
bonds (distance) C4'-P energy: -8.754
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -13.743
flat angles P-C4'-P energy: -6.444
tors. eta vs tors. theta energy: -8.685
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -231.058111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.058111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.354740 (E_RNA)
where:
Base-Base interactions energy: -151.527
where: short stacking energy: -62.481
Base-Backbone interact. energy: -0.401
local terms energy: -79.426608
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -19.199
flat angles P-C4'-P energy: -10.050
tors. eta vs tors. theta energy: -18.606
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -224.377741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.693826 (E_RNA)
where:
Base-Base interactions energy: -142.670
where: short stacking energy: -55.675
Base-Backbone interact. energy: -0.393
local terms energy: -81.631625
where:
bonds (distance) C4'-P energy: -12.415
bonds (distance) P-C4' energy: -18.067
flat angles C4'-P-C4' energy: -18.127
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -17.369
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -212.944161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.944161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.183877 (E_RNA)
where:
Base-Base interactions energy: -140.943
where: short stacking energy: -62.893
Base-Backbone interact. energy: -0.482
local terms energy: -71.758830
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -9.256
tors. eta vs tors. theta energy: -13.859
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -197.554301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.554301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.613176 (E_RNA)
where:
Base-Base interactions energy: -130.169
where: short stacking energy: -47.964
Base-Backbone interact. energy: -0.244
local terms energy: -67.200152
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -11.218
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: 1
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -195.998171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.144600 (E_RNA)
where:
Base-Base interactions energy: -132.520
where: short stacking energy: -52.876
Base-Backbone interact. energy: -0.373
local terms energy: -63.497072
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -8.263
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -15.011
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -131.414222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.276610 (E_RNA)
where:
Base-Base interactions energy: -81.115
where: short stacking energy: -31.918
Base-Backbone interact. energy: 1.127
local terms energy: -61.288433
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -14.084
flat angles P-C4'-P energy: -8.203
tors. eta vs tors. theta energy: -4.965
Dist. restrs. and SS energy: 9.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -167.971461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.971461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.882509 (E_RNA)
where:
Base-Base interactions energy: -112.908
where: short stacking energy: -35.795
Base-Backbone interact. energy: -0.211
local terms energy: -56.755829
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -10.449
flat angles P-C4'-P energy: -8.780
tors. eta vs tors. theta energy: -4.838
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -160.658087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.658087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.223078 (E_RNA)
where:
Base-Base interactions energy: -104.964
where: short stacking energy: -42.945
Base-Backbone interact. energy: -0.139
local terms energy: -60.129082
where:
bonds (distance) C4'-P energy: -17.619
bonds (distance) P-C4' energy: -10.556
flat angles C4'-P-C4' energy: -9.814
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -10.828
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -237.659166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.659166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.820484 (E_RNA)
where:
Base-Base interactions energy: -158.216
where: short stacking energy: -69.246
Base-Backbone interact. energy: 1.067
local terms energy: -80.903726
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -20.056
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -221.912409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.172943 (E_RNA)
where:
Base-Base interactions energy: -152.543
where: short stacking energy: -66.947
Base-Backbone interact. energy: -0.469
local terms energy: -70.189313
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -12.257
flat angles C4'-P-C4' energy: -15.062
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -18.908
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -202.859409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.859409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.392186 (E_RNA)
where:
Base-Base interactions energy: -136.582
where: short stacking energy: -53.636
Base-Backbone interact. energy: -0.260
local terms energy: -66.550035
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -3.105
tors. eta vs tors. theta energy: -14.367
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -210.785113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.785113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.302670 (E_RNA)
where:
Base-Base interactions energy: -140.666
where: short stacking energy: -60.035
Base-Backbone interact. energy: -0.285
local terms energy: -70.568905
where:
bonds (distance) C4'-P energy: -10.757
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -15.704
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -136.670022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.670022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.592736 (E_RNA)
where:
Base-Base interactions energy: -91.224
where: short stacking energy: -34.831
Base-Backbone interact. energy: -2.239
local terms energy: -48.130183
where:
bonds (distance) C4'-P energy: -9.454
bonds (distance) P-C4' energy: -13.881
flat angles C4'-P-C4' energy: -1.823
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -8.159
Dist. restrs. and SS energy: 4.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -172.239356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.911704 (E_RNA)
where:
Base-Base interactions energy: -116.195
where: short stacking energy: -42.319
Base-Backbone interact. energy: 0.344
local terms energy: -57.060818
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -10.690
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -6.980
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: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -173.576916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.576916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.969394 (E_RNA)
where:
Base-Base interactions energy: -121.313
where: short stacking energy: -55.403
Base-Backbone interact. energy: -0.058
local terms energy: -56.913215
where:
bonds (distance) C4'-P energy: -11.627
bonds (distance) P-C4' energy: -8.903
flat angles C4'-P-C4' energy: -13.996
flat angles P-C4'-P energy: -8.532
tors. eta vs tors. theta energy: -13.854
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -171.730081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.981080 (E_RNA)
where:
Base-Base interactions energy: -130.627
where: short stacking energy: -45.849
Base-Backbone interact. energy: -0.340
local terms energy: -42.481680
where:
bonds (distance) C4'-P energy: -8.995
bonds (distance) P-C4' energy: -6.427
flat angles C4'-P-C4' energy: -11.339
flat angles P-C4'-P energy: -2.945
tors. eta vs tors. theta energy: -12.776
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -226.927346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.053534 (E_RNA)
where:
Base-Base interactions energy: -151.063
where: short stacking energy: -66.504
Base-Backbone interact. energy: -0.252
local terms energy: -75.738957
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -18.325
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: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -233.599449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.599449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.273094 (E_RNA)
where:
Base-Base interactions energy: -152.812
where: short stacking energy: -65.572
Base-Backbone interact. energy: -0.420
local terms energy: -81.247171
where:
bonds (distance) C4'-P energy: -13.491
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -20.390
Dist. restrs. and SS energy: 0.674 (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: 4
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -199.835974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.232195 (E_RNA)
where:
Base-Base interactions energy: -136.592
where: short stacking energy: -53.704
Base-Backbone interact. energy: -0.476
local terms energy: -63.163773
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -14.635
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -5.167
tors. eta vs tors. theta energy: -8.198
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -203.210369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.210369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.859993 (E_RNA)
where:
Base-Base interactions energy: -130.695
where: short stacking energy: -50.919
Base-Backbone interact. energy: -0.357
local terms energy: -73.175404
where:
bonds (distance) C4'-P energy: -12.331
bonds (distance) P-C4' energy: -13.103
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -17.370
Dist. restrs. and SS energy: 0.650 (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: 49
Temperature: 1.157143
Total energy: -156.971788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.971788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.066040 (E_RNA)
where:
Base-Base interactions energy: -110.392
where: short stacking energy: -49.935
Base-Backbone interact. energy: -0.115
local terms energy: -52.559474
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -11.926
flat angles C4'-P-C4' energy: -9.125
flat angles P-C4'-P energy: -7.487
tors. eta vs tors. theta energy: -9.890
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -186.365801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.365801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.676806 (E_RNA)
where:
Base-Base interactions energy: -125.022
where: short stacking energy: -45.266
Base-Backbone interact. energy: 1.884
local terms energy: -64.538879
where:
bonds (distance) C4'-P energy: -10.621
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -13.018
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -11.900
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -197.718405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.718405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.769981 (E_RNA)
where:
Base-Base interactions energy: -127.494
where: short stacking energy: -49.649
Base-Backbone interact. energy: 0.285
local terms energy: -71.560747
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -17.248
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -13.887
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -165.959534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.959534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.973195 (E_RNA)
where:
Base-Base interactions energy: -120.709
where: short stacking energy: -37.772
Base-Backbone interact. energy: -0.164
local terms energy: -46.100157
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -7.126
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -5.140
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -238.119987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.119987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.320995 (E_RNA)
where:
Base-Base interactions energy: -155.032
where: short stacking energy: -65.897
Base-Backbone interact. energy: -0.268
local terms energy: -83.021433
where:
bonds (distance) C4'-P energy: -17.180
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -19.933
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -231.927501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.927501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.354097 (E_RNA)
where:
Base-Base interactions energy: -154.366
where: short stacking energy: -66.297
Base-Backbone interact. energy: -0.332
local terms energy: -77.655591
where:
bonds (distance) C4'-P energy: -15.371
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -9.185
tors. eta vs tors. theta energy: -19.297
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -207.642721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.642721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.803078 (E_RNA)
where:
Base-Base interactions energy: -143.291
where: short stacking energy: -59.904
Base-Backbone interact. energy: 0.331
local terms energy: -64.843061
where:
bonds (distance) C4'-P energy: -11.145
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -13.531
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -15.514
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: 2
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -198.975546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.975546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.218519 (E_RNA)
where:
Base-Base interactions energy: -125.565
where: short stacking energy: -47.327
Base-Backbone interact. energy: -0.106
local terms energy: -73.547298
where:
bonds (distance) C4'-P energy: -15.472
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -12.764
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: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -173.341343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.341343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.251787 (E_RNA)
where:
Base-Base interactions energy: -113.697
where: short stacking energy: -42.835
Base-Backbone interact. energy: -0.005
local terms energy: -64.664776
where:
bonds (distance) C4'-P energy: -11.652
bonds (distance) P-C4' energy: -11.720
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -13.260
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -182.628454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.628454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.064578 (E_RNA)
where:
Base-Base interactions energy: -115.710
where: short stacking energy: -54.639
Base-Backbone interact. energy: 0.374
local terms energy: -70.728980
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -14.784
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -170.984619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.984619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.304787 (E_RNA)
where:
Base-Base interactions energy: -109.629
where: short stacking energy: -34.525
Base-Backbone interact. energy: -0.127
local terms energy: -61.548485
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -13.345
flat angles C4'-P-C4' energy: -18.339
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -6.087
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: 8, replica: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -153.056303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.056303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.163090 (E_RNA)
where:
Base-Base interactions energy: -105.785
where: short stacking energy: -44.257
Base-Backbone interact. energy: 0.209
local terms energy: -49.468843
where:
bonds (distance) C4'-P energy: -10.729
bonds (distance) P-C4' energy: -12.155
flat angles C4'-P-C4' energy: -7.472
flat angles P-C4'-P energy: -7.125
tors. eta vs tors. theta energy: -11.988
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -233.169566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.200316 (E_RNA)
where:
Base-Base interactions energy: -149.721
where: short stacking energy: -65.481
Base-Backbone interact. energy: -0.543
local terms energy: -82.936954
where:
bonds (distance) C4'-P energy: -14.212
bonds (distance) P-C4' energy: -18.087
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -17.585
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: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -220.117550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.373642 (E_RNA)
where:
Base-Base interactions energy: -150.829
where: short stacking energy: -67.805
Base-Backbone interact. energy: 0.014
local terms energy: -69.924070
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -8.621
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -15.167
Dist. restrs. and SS energy: 0.256 (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: 8
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -219.718260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.718260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.888469 (E_RNA)
where:
Base-Base interactions energy: -141.790
where: short stacking energy: -59.598
Base-Backbone interact. energy: -0.452
local terms energy: -77.646976
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -14.362
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -15.275
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: 2
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -209.004307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.004307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.344901 (E_RNA)
where:
Base-Base interactions energy: -131.552
where: short stacking energy: -52.850
Base-Backbone interact. energy: -0.051
local terms energy: -77.742421
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -8.889
tors. eta vs tors. theta energy: -17.525
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: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -178.433927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.202088 (E_RNA)
where:
Base-Base interactions energy: -115.343
where: short stacking energy: -44.861
Base-Backbone interact. energy: -0.520
local terms energy: -65.284271
where:
bonds (distance) C4'-P energy: -6.793
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -11.840
tors. eta vs tors. theta energy: -11.448
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -180.677892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.677892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.771645 (E_RNA)
where:
Base-Base interactions energy: -113.961
where: short stacking energy: -43.488
Base-Backbone interact. energy: -0.538
local terms energy: -67.409133
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -14.002
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -178.263247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.381200 (E_RNA)
where:
Base-Base interactions energy: -120.476
where: short stacking energy: -54.949
Base-Backbone interact. energy: -0.255
local terms energy: -61.650587
where:
bonds (distance) C4'-P energy: -7.264
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -13.289
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -11.732
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -137.622769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.622769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.205786 (E_RNA)
where:
Base-Base interactions energy: -85.283
where: short stacking energy: -37.383
Base-Backbone interact. energy: -0.460
local terms energy: -56.462437
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: 2.267
tors. eta vs tors. theta energy: -13.217
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: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -234.444036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.779074 (E_RNA)
where:
Base-Base interactions energy: -154.069
where: short stacking energy: -67.349
Base-Backbone interact. energy: -0.490
local terms energy: -80.770217
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -16.884
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -17.443
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -209.669679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.669679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.855036 (E_RNA)
where:
Base-Base interactions energy: -140.574
where: short stacking energy: -63.856
Base-Backbone interact. energy: -0.098
local terms energy: -69.536439
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -9.788
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -13.772
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -213.449137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.449137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.016764 (E_RNA)
where:
Base-Base interactions energy: -140.919
where: short stacking energy: -57.878
Base-Backbone interact. energy: 0.106
local terms energy: -74.552772
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -12.124
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -15.842
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -212.162258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.162258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.182156 (E_RNA)
where:
Base-Base interactions energy: -137.371
where: short stacking energy: -58.536
Base-Backbone interact. energy: -0.357
local terms energy: -74.453657
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -15.760
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: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -184.699351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.699351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.827789 (E_RNA)
where:
Base-Base interactions energy: -117.165
where: short stacking energy: -42.332
Base-Backbone interact. energy: -0.239
local terms energy: -67.488452
where:
bonds (distance) C4'-P energy: -15.513
bonds (distance) P-C4' energy: -13.768
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -14.276
Dist. restrs. and SS energy: 0.128 (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: 5
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -193.456763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.456763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.548703 (E_RNA)
where:
Base-Base interactions energy: -133.625
where: short stacking energy: -52.410
Base-Backbone interact. energy: -0.411
local terms energy: -59.513307
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -14.428
flat angles C4'-P-C4' energy: -10.078
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -10.521
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: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -176.292032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.292032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.894223 (E_RNA)
where:
Base-Base interactions energy: -118.838
where: short stacking energy: -48.120
Base-Backbone interact. energy: -0.405
local terms energy: -59.651504
where:
bonds (distance) C4'-P energy: -11.728
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -7.005
tors. eta vs tors. theta energy: -11.215
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -141.720721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.720721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.883802 (E_RNA)
where:
Base-Base interactions energy: -93.873
where: short stacking energy: -27.461
Base-Backbone interact. energy: -0.239
local terms energy: -48.771730
where:
bonds (distance) C4'-P energy: -14.244
bonds (distance) P-C4' energy: -12.788
flat angles C4'-P-C4' energy: -11.706
flat angles P-C4'-P energy: -4.878
tors. eta vs tors. theta energy: -5.155
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: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -235.610322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.082427 (E_RNA)
where:
Base-Base interactions energy: -152.083
where: short stacking energy: -64.780
Base-Backbone interact. energy: -0.310
local terms energy: -83.975522
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -17.200
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -18.398
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -210.969790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.442321 (E_RNA)
where:
Base-Base interactions energy: -137.551
where: short stacking energy: -53.922
Base-Backbone interact. energy: -0.194
local terms energy: -75.578243
where:
bonds (distance) C4'-P energy: -16.307
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -16.421
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -200.651474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.651474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.048451 (E_RNA)
where:
Base-Base interactions energy: -122.718
where: short stacking energy: -48.013
Base-Backbone interact. energy: -0.245
local terms energy: -78.085453
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -19.010
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -197.733011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.776947 (E_RNA)
where:
Base-Base interactions energy: -124.848
where: short stacking energy: -50.299
Base-Backbone interact. energy: -0.076
local terms energy: -74.191845
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -18.726
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -216.434214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.434214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.978805 (E_RNA)
where:
Base-Base interactions energy: -141.139
where: short stacking energy: -66.571
Base-Backbone interact. energy: -0.537
local terms energy: -75.575502
where:
bonds (distance) C4'-P energy: -11.281
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -19.364
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -176.611417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.611417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.090613 (E_RNA)
where:
Base-Base interactions energy: -120.622
where: short stacking energy: -44.762
Base-Backbone interact. energy: 0.770
local terms energy: -58.239180
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -7.856
flat angles P-C4'-P energy: -9.258
tors. eta vs tors. theta energy: -10.716
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -201.977168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.977168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.046080 (E_RNA)
where:
Base-Base interactions energy: -132.654
where: short stacking energy: -53.697
Base-Backbone interact. energy: -0.398
local terms energy: -68.995052
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -11.417
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: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -127.624242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.624242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.447695 (E_RNA)
where:
Base-Base interactions energy: -91.478
where: short stacking energy: -24.974
Base-Backbone interact. energy: 0.093
local terms energy: -42.120033
where:
bonds (distance) C4'-P energy: -13.763
bonds (distance) P-C4' energy: -7.907
flat angles C4'-P-C4' energy: -10.938
flat angles P-C4'-P energy: -7.410
tors. eta vs tors. theta energy: -2.102
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -228.966416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.966416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.035882 (E_RNA)
where:
Base-Base interactions energy: -148.521
where: short stacking energy: -62.358
Base-Backbone interact. energy: 0.347
local terms energy: -80.862240
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -14.126
tors. eta vs tors. theta energy: -16.607
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -220.372663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.372663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.538538 (E_RNA)
where:
Base-Base interactions energy: -150.955
where: short stacking energy: -60.422
Base-Backbone interact. energy: -0.251
local terms energy: -69.886685
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -11.494
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -9.006
tors. eta vs tors. theta energy: -16.761
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -209.873527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.233415 (E_RNA)
where:
Base-Base interactions energy: -138.975
where: short stacking energy: -59.660
Base-Backbone interact. energy: -0.109
local terms energy: -71.502653
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -12.597
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -15.928
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -192.571803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.571803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.693849 (E_RNA)
where:
Base-Base interactions energy: -126.835
where: short stacking energy: -47.830
Base-Backbone interact. energy: -0.202
local terms energy: -65.656547
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -13.602
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -8.671
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: 8
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -209.742707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.200722 (E_RNA)
where:
Base-Base interactions energy: -139.310
where: short stacking energy: -59.183
Base-Backbone interact. energy: -0.446
local terms energy: -71.332727
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -12.553
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -17.329
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -171.996206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.667201 (E_RNA)
where:
Base-Base interactions energy: -112.372
where: short stacking energy: -32.544
Base-Backbone interact. energy: -0.073
local terms energy: -61.222564
where:
bonds (distance) C4'-P energy: -12.239
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -8.014
tors. eta vs tors. theta energy: -10.249
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -182.895692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.895692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.516538 (E_RNA)
where:
Base-Base interactions energy: -130.267
where: short stacking energy: -48.923
Base-Backbone interact. energy: -0.444
local terms energy: -52.805376
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -14.649
flat angles C4'-P-C4' energy: -10.095
flat angles P-C4'-P energy: -1.750
tors. eta vs tors. theta energy: -8.293
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: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -131.683557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.001349 (E_RNA)
where:
Base-Base interactions energy: -79.538
where: short stacking energy: -33.943
Base-Backbone interact. energy: -0.228
local terms energy: -60.297723
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -14.269
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -2.744
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -215.505231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.505231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.561435 (E_RNA)
where:
Base-Base interactions energy: -142.474
where: short stacking energy: -57.555
Base-Backbone interact. energy: -0.405
local terms energy: -73.072160
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -11.405
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -15.474
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -213.331487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.331487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.716420 (E_RNA)
where:
Base-Base interactions energy: -139.245
where: short stacking energy: -59.376
Base-Backbone interact. energy: -0.015
local terms energy: -74.456163
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -15.028
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -16.462
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -227.905503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.683287 (E_RNA)
where:
Base-Base interactions energy: -147.724
where: short stacking energy: -60.507
Base-Backbone interact. energy: -0.594
local terms energy: -80.365261
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -11.639
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -207.352375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.352375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.686609 (E_RNA)
where:
Base-Base interactions energy: -136.817
where: short stacking energy: -58.949
Base-Backbone interact. energy: -0.114
local terms energy: -72.193211
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -16.583
flat angles P-C4'-P energy: -7.997
tors. eta vs tors. theta energy: -16.353
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -195.669300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.669300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.132252 (E_RNA)
where:
Base-Base interactions energy: -123.361
where: short stacking energy: -48.143
Base-Backbone interact. energy: 0.239
local terms energy: -74.046818
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -14.568
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -13.021
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -201.476658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.936097 (E_RNA)
where:
Base-Base interactions energy: -125.210
where: short stacking energy: -51.236
Base-Backbone interact. energy: -0.443
local terms energy: -76.283179
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -18.268
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -14.215
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: 7, replica: 6
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -167.434735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.434735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.995402 (E_RNA)
where:
Base-Base interactions energy: -118.688
where: short stacking energy: -36.020
Base-Backbone interact. energy: -0.379
local terms energy: -50.927580
where:
bonds (distance) C4'-P energy: -8.266
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -7.289
tors. eta vs tors. theta energy: -7.324
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -128.166414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.652512 (E_RNA)
where:
Base-Base interactions energy: -83.822
where: short stacking energy: -30.969
Base-Backbone interact. energy: 0.478
local terms energy: -47.035501
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -11.124
flat angles C4'-P-C4' energy: -6.746
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -8.714
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -231.920526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.237579 (E_RNA)
where:
Base-Base interactions energy: -153.915
where: short stacking energy: -66.291
Base-Backbone interact. energy: 0.383
local terms energy: -80.729887
where:
bonds (distance) C4'-P energy: -16.588
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -19.021
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -207.263049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.263049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.312871 (E_RNA)
where:
Base-Base interactions energy: -137.934
where: short stacking energy: -52.338
Base-Backbone interact. energy: -0.487
local terms energy: -68.892291
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -8.070
tors. eta vs tors. theta energy: -11.476
Dist. restrs. and SS energy: 0.050 (S_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: 56
Temperature: 1.028571
Total energy: -222.909183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.194930 (E_RNA)
where:
Base-Base interactions energy: -151.969
where: short stacking energy: -65.964
Base-Backbone interact. energy: -0.100
local terms energy: -71.125827
where:
bonds (distance) C4'-P energy: -11.171
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -14.729
flat angles P-C4'-P energy: -7.953
tors. eta vs tors. theta energy: -20.000
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: 4, replica: 8
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -200.483291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.483291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.821097 (E_RNA)
where:
Base-Base interactions energy: -127.099
where: short stacking energy: -51.144
Base-Backbone interact. energy: -0.153
local terms energy: -73.569225
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -14.104
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -13.503
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -188.630433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.630433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.707794 (E_RNA)
where:
Base-Base interactions energy: -125.269
where: short stacking energy: -42.196
Base-Backbone interact. energy: 0.426
local terms energy: -63.865258
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -12.532
flat angles C4'-P-C4' energy: -10.851
flat angles P-C4'-P energy: -10.349
tors. eta vs tors. theta energy: -13.957
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -190.553162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.629050 (E_RNA)
where:
Base-Base interactions energy: -128.025
where: short stacking energy: -54.983
Base-Backbone interact. energy: -0.658
local terms energy: -62.946610
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -14.293
flat angles C4'-P-C4' energy: -9.733
flat angles P-C4'-P energy: -8.770
tors. eta vs tors. theta energy: -13.009
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: 6
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -155.978155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.978155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.467518 (E_RNA)
where:
Base-Base interactions energy: -102.920
where: short stacking energy: -31.510
Base-Backbone interact. energy: -0.108
local terms energy: -55.439294
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: 2.182
tors. eta vs tors. theta energy: -9.043
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: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -172.592767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.592767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.882391 (E_RNA)
where:
Base-Base interactions energy: -110.600
where: short stacking energy: -45.674
Base-Backbone interact. energy: -0.079
local terms energy: -62.761186
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -15.879
flat angles C4'-P-C4' energy: -6.726
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -237.891013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.891013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.458792 (E_RNA)
where:
Base-Base interactions energy: -160.336
where: short stacking energy: -69.380
Base-Backbone interact. energy: -0.025
local terms energy: -78.977844
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -13.536
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -19.583
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -230.596271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.596271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.913503 (E_RNA)
where:
Base-Base interactions energy: -150.549
where: short stacking energy: -67.231
Base-Backbone interact. energy: -0.498
local terms energy: -79.865635
where:
bonds (distance) C4'-P energy: -9.887
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -16.683
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: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -202.876527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.145388 (E_RNA)
where:
Base-Base interactions energy: -136.781
where: short stacking energy: -52.446
Base-Backbone interact. energy: -0.487
local terms energy: -66.877286
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -12.901
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -12.235
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -198.819026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.935372 (E_RNA)
where:
Base-Base interactions energy: -131.086
where: short stacking energy: -51.611
Base-Backbone interact. energy: -0.169
local terms energy: -67.679826
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -13.356
flat angles C4'-P-C4' energy: -11.088
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -14.789
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -191.063410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.063410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.214692 (E_RNA)
where:
Base-Base interactions energy: -131.319
where: short stacking energy: -53.518
Base-Backbone interact. energy: -0.320
local terms energy: -63.323781
where:
bonds (distance) C4'-P energy: -13.305
bonds (distance) P-C4' energy: -15.629
flat angles C4'-P-C4' energy: -8.359
flat angles P-C4'-P energy: -9.620
tors. eta vs tors. theta energy: -16.411
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -180.223963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.223963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.228717 (E_RNA)
where:
Base-Base interactions energy: -123.871
where: short stacking energy: -46.122
Base-Backbone interact. energy: -0.467
local terms energy: -57.891421
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -14.948
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -8.479
tors. eta vs tors. theta energy: -12.990
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -167.471552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.471552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.294948 (E_RNA)
where:
Base-Base interactions energy: -117.631
where: short stacking energy: -33.403
Base-Backbone interact. energy: -0.175
local terms energy: -52.488840
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -11.405
flat angles P-C4'-P energy: -4.072
tors. eta vs tors. theta energy: -10.213
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -166.842367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.842367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.162440 (E_RNA)
where:
Base-Base interactions energy: -104.410
where: short stacking energy: -38.661
Base-Backbone interact. energy: -0.016
local terms energy: -65.880964
where:
bonds (distance) C4'-P energy: -12.614
bonds (distance) P-C4' energy: -14.895
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -12.371
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -236.742484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.742484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.009270 (E_RNA)
where:
Base-Base interactions energy: -155.187
where: short stacking energy: -68.320
Base-Backbone interact. energy: -0.196
local terms energy: -81.625855
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -16.301
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: 2, replica: 3
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -229.861531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.861531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.027175 (E_RNA)
where:
Base-Base interactions energy: -150.579
where: short stacking energy: -62.990
Base-Backbone interact. energy: -0.003
local terms energy: -79.445269
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -18.117
flat angles C4'-P-C4' energy: -17.470
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -18.153
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: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -207.988337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.988337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.373488 (E_RNA)
where:
Base-Base interactions energy: -137.857
where: short stacking energy: -57.622
Base-Backbone interact. energy: -0.482
local terms energy: -70.034154
where:
bonds (distance) C4'-P energy: -10.443
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -12.980
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -14.915
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -207.278603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.095879 (E_RNA)
where:
Base-Base interactions energy: -135.722
where: short stacking energy: -57.135
Base-Backbone interact. energy: -0.395
local terms energy: -71.978713
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -13.355
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -12.152
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -187.979686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.979686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.128180 (E_RNA)
where:
Base-Base interactions energy: -124.909
where: short stacking energy: -46.112
Base-Backbone interact. energy: -0.667
local terms energy: -63.551806
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -12.522
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -10.997
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -187.672563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.672563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.980380 (E_RNA)
where:
Base-Base interactions energy: -130.305
where: short stacking energy: -54.067
Base-Backbone interact. energy: -0.640
local terms energy: -58.830215
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -15.429
flat angles C4'-P-C4' energy: -13.046
flat angles P-C4'-P energy: -3.635
tors. eta vs tors. theta energy: -11.023
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -176.223942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.223942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.786393 (E_RNA)
where:
Base-Base interactions energy: -115.756
where: short stacking energy: -38.104
Base-Backbone interact. energy: -0.148
local terms energy: -64.882268
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -10.170
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -159.006089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.695350 (E_RNA)
where:
Base-Base interactions energy: -113.930
where: short stacking energy: -38.431
Base-Backbone interact. energy: -0.091
local terms energy: -47.821786
where:
bonds (distance) C4'-P energy: -9.120
bonds (distance) P-C4' energy: -12.038
flat angles C4'-P-C4' energy: -5.548
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -5.457
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -231.488220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.488220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.789114 (E_RNA)
where:
Base-Base interactions energy: -147.863
where: short stacking energy: -61.947
Base-Backbone interact. energy: -0.376
local terms energy: -83.549745
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -16.533
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -15.910
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: 3
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -231.682905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.682905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.990027 (E_RNA)
where:
Base-Base interactions energy: -156.093
where: short stacking energy: -67.248
Base-Backbone interact. energy: 1.056
local terms energy: -77.176940
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -13.168
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -19.049
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -195.666408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.812919 (E_RNA)
where:
Base-Base interactions energy: -135.884
where: short stacking energy: -55.522
Base-Backbone interact. energy: 0.075
local terms energy: -60.003826
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -12.344
flat angles C4'-P-C4' energy: -10.542
flat angles P-C4'-P energy: -10.009
tors. eta vs tors. theta energy: -8.638
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: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -194.801582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.801582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.001576 (E_RNA)
where:
Base-Base interactions energy: -118.314
where: short stacking energy: -42.879
Base-Backbone interact. energy: -0.388
local terms energy: -76.299956
where:
bonds (distance) C4'-P energy: -13.214
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -14.026
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -202.365393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.365393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.512294 (E_RNA)
where:
Base-Base interactions energy: -138.985
where: short stacking energy: -50.731
Base-Backbone interact. energy: -0.591
local terms energy: -62.936637
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -15.687
flat angles C4'-P-C4' energy: -9.578
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: -11.411
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -189.149709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.149709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.685514 (E_RNA)
where:
Base-Base interactions energy: -127.379
where: short stacking energy: -54.321
Base-Backbone interact. energy: -0.195
local terms energy: -62.136777
where:
bonds (distance) C4'-P energy: -7.482
bonds (distance) P-C4' energy: -19.384
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -7.671
tors. eta vs tors. theta energy: -12.246
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -152.104084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.104084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.842131 (E_RNA)
where:
Base-Base interactions energy: -105.945
where: short stacking energy: -37.028
Base-Backbone interact. energy: 1.268
local terms energy: -53.165440
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -11.690
flat angles C4'-P-C4' energy: -12.137
flat angles P-C4'-P energy: -5.090
tors. eta vs tors. theta energy: -6.779
Dist. restrs. and SS energy: 5.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -149.682439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.682439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.206972 (E_RNA)
where:
Base-Base interactions energy: -100.289
where: short stacking energy: -35.807
Base-Backbone interact. energy: -0.146
local terms energy: -55.451427
where:
bonds (distance) C4'-P energy: -11.161
bonds (distance) P-C4' energy: -10.647
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -11.932
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -238.185618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.185618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.742694 (E_RNA)
where:
Base-Base interactions energy: -155.609
where: short stacking energy: -72.751
Base-Backbone interact. energy: -0.008
local terms energy: -83.305330
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -18.740
flat angles C4'-P-C4' energy: -18.589
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -19.679
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -221.874790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.874790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.241069 (E_RNA)
where:
Base-Base interactions energy: -146.379
where: short stacking energy: -67.257
Base-Backbone interact. energy: -0.492
local terms energy: -75.369464
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -19.306
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -14.184
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: 60
Temperature: 1.028571
Total energy: -203.330266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.330266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.505446 (E_RNA)
where:
Base-Base interactions energy: -130.635
where: short stacking energy: -47.880
Base-Backbone interact. energy: -0.469
local terms energy: -72.400975
where:
bonds (distance) C4'-P energy: -9.779
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -14.025
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: 60
Temperature: 1.092857
Total energy: -191.112274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.112274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.219171 (E_RNA)
where:
Base-Base interactions energy: -129.755
where: short stacking energy: -41.606
Base-Backbone interact. energy: -0.510
local terms energy: -62.444735
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -9.936
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -10.367
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -195.270016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.670428 (E_RNA)
where:
Base-Base interactions energy: -132.599
where: short stacking energy: -57.451
Base-Backbone interact. energy: -0.585
local terms energy: -67.486121
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -7.654
tors. eta vs tors. theta energy: -12.463
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -179.373645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.847116 (E_RNA)
where:
Base-Base interactions energy: -113.258
where: short stacking energy: -40.559
Base-Backbone interact. energy: -0.211
local terms energy: -66.378694
where:
bonds (distance) C4'-P energy: -10.559
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -16.040
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -12.497
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -170.493500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.493500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.953900 (E_RNA)
where:
Base-Base interactions energy: -120.104
where: short stacking energy: -40.990
Base-Backbone interact. energy: 0.117
local terms energy: -53.967417
where:
bonds (distance) C4'-P energy: -11.848
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: 0.027
tors. eta vs tors. theta energy: -10.095
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: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -154.769391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.670855 (E_RNA)
where:
Base-Base interactions energy: -105.784
where: short stacking energy: -44.029
Base-Backbone interact. energy: 0.797
local terms energy: -53.788440
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -12.234
flat angles C4'-P-C4' energy: -12.153
flat angles P-C4'-P energy: -7.134
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -238.057735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.057735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.642122 (E_RNA)
where:
Base-Base interactions energy: -162.685
where: short stacking energy: -65.932
Base-Backbone interact. energy: -0.012
local terms energy: -76.534319
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -13.429
flat angles P-C4'-P energy: -13.431
tors. eta vs tors. theta energy: -16.730
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -226.301146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.364974 (E_RNA)
where:
Base-Base interactions energy: -147.456
where: short stacking energy: -61.412
Base-Backbone interact. energy: 0.512
local terms energy: -79.421589
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -8.784
tors. eta vs tors. theta energy: -18.796
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: 5
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -226.270204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.270204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.403387 (E_RNA)
where:
Base-Base interactions energy: -145.321
where: short stacking energy: -57.946
Base-Backbone interact. energy: -0.383
local terms energy: -80.698582
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -20.166
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -16.470
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -215.812138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.812138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.973404 (E_RNA)
where:
Base-Base interactions energy: -138.420
where: short stacking energy: -54.484
Base-Backbone interact. energy: -0.409
local terms energy: -77.144350
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -16.295
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -181.970844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.498015 (E_RNA)
where:
Base-Base interactions energy: -116.869
where: short stacking energy: -38.539
Base-Backbone interact. energy: -0.405
local terms energy: -65.438065
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -19.794
flat angles C4'-P-C4' energy: -12.693
flat angles P-C4'-P energy: -6.673
tors. eta vs tors. theta energy: -6.565
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -170.159278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.159278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.647991 (E_RNA)
where:
Base-Base interactions energy: -121.207
where: short stacking energy: -50.986
Base-Backbone interact. energy: -0.336
local terms energy: -49.104545
where:
bonds (distance) C4'-P energy: -9.809
bonds (distance) P-C4' energy: -11.169
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -3.392
tors. eta vs tors. theta energy: -10.782
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: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -171.833798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.833798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.296023 (E_RNA)
where:
Base-Base interactions energy: -110.383
where: short stacking energy: -36.884
Base-Backbone interact. energy: -0.420
local terms energy: -64.493969
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -19.183
flat angles C4'-P-C4' energy: -7.658
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -10.740
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -154.291054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.291054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.645100 (E_RNA)
where:
Base-Base interactions energy: -106.035
where: short stacking energy: -43.533
Base-Backbone interact. energy: -0.187
local terms energy: -55.062406
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -12.293
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -5.010
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.639 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -217.304580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.304580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.355915 (E_RNA)
where:
Base-Base interactions energy: -137.636
where: short stacking energy: -50.728
Base-Backbone interact. energy: -0.347
local terms energy: -79.372863
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -15.861
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -15.568
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: 3
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -235.107667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.504711 (E_RNA)
where:
Base-Base interactions energy: -158.832
where: short stacking energy: -73.451
Base-Backbone interact. energy: -0.000
local terms energy: -76.672082
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -15.096
flat angles C4'-P-C4' energy: -14.938
flat angles P-C4'-P energy: -12.196
tors. eta vs tors. theta energy: -16.969
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -217.362156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.362156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.483399 (E_RNA)
where:
Base-Base interactions energy: -151.424
where: short stacking energy: -61.581
Base-Backbone interact. energy: -0.320
local terms energy: -65.739188
where:
bonds (distance) C4'-P energy: -12.511
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -18.764
flat angles P-C4'-P energy: -7.312
tors. eta vs tors. theta energy: -15.661
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: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -207.539335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.264529 (E_RNA)
where:
Base-Base interactions energy: -132.845
where: short stacking energy: -53.602
Base-Backbone interact. energy: -0.160
local terms energy: -75.259625
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -16.229
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -11.925
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: 4
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -190.365653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.439991 (E_RNA)
where:
Base-Base interactions energy: -132.178
where: short stacking energy: -47.637
Base-Backbone interact. energy: -0.308
local terms energy: -57.954013
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -11.103
flat angles C4'-P-C4' energy: -10.120
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -8.296
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: 6, replica: 2
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -159.842199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.842199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.494753 (E_RNA)
where:
Base-Base interactions energy: -117.486
where: short stacking energy: -41.558
Base-Backbone interact. energy: -0.234
local terms energy: -42.775281
where:
bonds (distance) C4'-P energy: -10.253
bonds (distance) P-C4' energy: -8.582
flat angles C4'-P-C4' energy: -11.110
flat angles P-C4'-P energy: -5.056
tors. eta vs tors. theta energy: -7.773
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -140.143881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.143881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.901189 (E_RNA)
where:
Base-Base interactions energy: -92.616
where: short stacking energy: -37.257
Base-Backbone interact. energy: -0.524
local terms energy: -53.761331
where:
bonds (distance) C4'-P energy: -10.129
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -11.827
flat angles P-C4'-P energy: -7.253
tors. eta vs tors. theta energy: -5.102
Dist. restrs. and SS energy: 6.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -148.247140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.247140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.195114 (E_RNA)
where:
Base-Base interactions energy: -104.610
where: short stacking energy: -38.735
Base-Backbone interact. energy: -0.079
local terms energy: -49.505747
where:
bonds (distance) C4'-P energy: -7.128
bonds (distance) P-C4' energy: -12.164
flat angles C4'-P-C4' energy: -11.225
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -11.152
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -235.986405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.030028 (E_RNA)
where:
Base-Base interactions energy: -158.619
where: short stacking energy: -70.805
Base-Backbone interact. energy: -0.111
local terms energy: -77.300461
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -13.276
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -18.848
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: 3
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -226.342876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.342876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.846127 (E_RNA)
where:
Base-Base interactions energy: -150.327
where: short stacking energy: -65.976
Base-Backbone interact. energy: -0.002
local terms energy: -76.517231
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -17.000
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -224.974949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.057436 (E_RNA)
where:
Base-Base interactions energy: -147.905
where: short stacking energy: -65.249
Base-Backbone interact. energy: -0.462
local terms energy: -76.708009
where:
bonds (distance) C4'-P energy: -13.340
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -17.129
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -188.379681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.379681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.636542 (E_RNA)
where:
Base-Base interactions energy: -123.914
where: short stacking energy: -44.997
Base-Backbone interact. energy: -0.317
local terms energy: -64.405511
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -10.602
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -9.221
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: 5
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -187.128345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.453139 (E_RNA)
where:
Base-Base interactions energy: -129.397
where: short stacking energy: -50.913
Base-Backbone interact. energy: 0.411
local terms energy: -58.466738
where:
bonds (distance) C4'-P energy: -9.661
bonds (distance) P-C4' energy: -14.294
flat angles C4'-P-C4' energy: -12.966
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -8.812
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: 6, replica: 2
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -158.182345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.182345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.559625 (E_RNA)
where:
Base-Base interactions energy: -97.053
where: short stacking energy: -29.217
Base-Backbone interact. energy: -0.421
local terms energy: -63.085964
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -18.423
flat angles C4'-P-C4' energy: -12.557
flat angles P-C4'-P energy: -5.242
tors. eta vs tors. theta energy: -11.159
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -134.471513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.471513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.933889 (E_RNA)
where:
Base-Base interactions energy: -88.340
where: short stacking energy: -34.256
Base-Backbone interact. energy: -0.179
local terms energy: -52.414926
where:
bonds (distance) C4'-P energy: -13.069
bonds (distance) P-C4' energy: -9.648
flat angles C4'-P-C4' energy: -15.891
flat angles P-C4'-P energy: -7.330
tors. eta vs tors. theta energy: -6.477
Dist. restrs. and SS energy: 6.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -124.391955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.391955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.377642 (E_RNA)
where:
Base-Base interactions energy: -77.053
where: short stacking energy: -25.247
Base-Backbone interact. energy: -0.061
local terms energy: -53.421736
where:
bonds (distance) C4'-P energy: -9.808
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -11.942
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -5.190
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -225.529729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.529729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.554928 (E_RNA)
where:
Base-Base interactions energy: -149.318
where: short stacking energy: -62.715
Base-Backbone interact. energy: 0.130
local terms energy: -76.367133
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -17.254
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -18.187
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: 2, replica: 3
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -225.244887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.244887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.555472 (E_RNA)
where:
Base-Base interactions energy: -150.117
where: short stacking energy: -66.732
Base-Backbone interact. energy: 0.576
local terms energy: -76.423532
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -20.204
flat angles C4'-P-C4' energy: -16.568
flat angles P-C4'-P energy: -5.807
tors. eta vs tors. theta energy: -17.485
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -229.171811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.171811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.641582 (E_RNA)
where:
Base-Base interactions energy: -156.662
where: short stacking energy: -68.003
Base-Backbone interact. energy: -0.321
local terms energy: -73.115882
where:
bonds (distance) C4'-P energy: -16.434
bonds (distance) P-C4' energy: -10.686
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -16.695
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -197.586459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.111468 (E_RNA)
where:
Base-Base interactions energy: -134.405
where: short stacking energy: -53.904
Base-Backbone interact. energy: 1.027
local terms energy: -64.734121
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -13.017
flat angles C4'-P-C4' energy: -12.549
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -13.263
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -173.512517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.512517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.163419 (E_RNA)
where:
Base-Base interactions energy: -113.039
where: short stacking energy: -50.270
Base-Backbone interact. energy: -0.916
local terms energy: -62.208841
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -13.031
flat angles C4'-P-C4' energy: -11.505
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -10.918
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -196.263490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.263490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.754570 (E_RNA)
where:
Base-Base interactions energy: -128.969
where: short stacking energy: -53.097
Base-Backbone interact. energy: 2.821
local terms energy: -70.606348
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -16.343
flat angles C4'-P-C4' energy: -12.588
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -14.621
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -137.286761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.286761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.387975 (E_RNA)
where:
Base-Base interactions energy: -85.110
where: short stacking energy: -28.254
Base-Backbone interact. energy: -0.160
local terms energy: -56.118202
where:
bonds (distance) C4'-P energy: -13.066
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -1.257
Dist. restrs. and SS energy: 4.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -138.892102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.892102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.942734 (E_RNA)
where:
Base-Base interactions energy: -91.165
where: short stacking energy: -27.041
Base-Backbone interact. energy: -0.136
local terms energy: -52.641464
where:
bonds (distance) C4'-P energy: -13.337
bonds (distance) P-C4' energy: -13.174
flat angles C4'-P-C4' energy: -11.366
flat angles P-C4'-P energy: -6.806
tors. eta vs tors. theta energy: -7.959
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -227.006751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.185339 (E_RNA)
where:
Base-Base interactions energy: -148.250
where: short stacking energy: -62.999
Base-Backbone interact. energy: -0.455
local terms energy: -79.053383
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -16.804
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -228.334469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.596478 (E_RNA)
where:
Base-Base interactions energy: -160.333
where: short stacking energy: -73.417
Base-Backbone interact. energy: 0.777
local terms energy: -69.317313
where:
bonds (distance) C4'-P energy: -11.334
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -17.099
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -218.227899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.364365 (E_RNA)
where:
Base-Base interactions energy: -154.266
where: short stacking energy: -68.178
Base-Backbone interact. energy: -0.156
local terms energy: -63.941900
where:
bonds (distance) C4'-P energy: -11.694
bonds (distance) P-C4' energy: -11.249
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -17.249
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: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -210.553275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.747395 (E_RNA)
where:
Base-Base interactions energy: -142.198
where: short stacking energy: -57.734
Base-Backbone interact. energy: -0.710
local terms energy: -67.839601
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -15.573
flat angles P-C4'-P energy: -6.043
tors. eta vs tors. theta energy: -14.731
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -172.022699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.022699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.785760 (E_RNA)
where:
Base-Base interactions energy: -118.090
where: short stacking energy: -49.136
Base-Backbone interact. energy: 0.020
local terms energy: -57.882955
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -11.919
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -4.548
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -198.082856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.082856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.517011 (E_RNA)
where:
Base-Base interactions energy: -123.540
where: short stacking energy: -53.337
Base-Backbone interact. energy: -0.423
local terms energy: -74.553445
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -15.003
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: 7, replica: 1
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -139.358077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.559889 (E_RNA)
where:
Base-Base interactions energy: -90.626
where: short stacking energy: -29.013
Base-Backbone interact. energy: -0.384
local terms energy: -51.549445
where:
bonds (distance) C4'-P energy: -8.869
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -2.250
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -132.096063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.049969 (E_RNA)
where:
Base-Base interactions energy: -93.297
where: short stacking energy: -37.954
Base-Backbone interact. energy: -0.079
local terms energy: -43.673709
where:
bonds (distance) C4'-P energy: -12.171
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -3.248
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -11.044
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -231.872485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.872485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.975242 (E_RNA)
where:
Base-Base interactions energy: -153.523
where: short stacking energy: -61.683
Base-Backbone interact. energy: -0.331
local terms energy: -78.767718
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -16.957
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -15.869
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -223.196181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.498456 (E_RNA)
where:
Base-Base interactions energy: -147.632
where: short stacking energy: -60.769
Base-Backbone interact. energy: -0.528
local terms energy: -75.338232
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -15.452
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: -17.463
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: 3, replica: 3
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -202.761497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.563991 (E_RNA)
where:
Base-Base interactions energy: -126.122
where: short stacking energy: -51.565
Base-Backbone interact. energy: -0.010
local terms energy: -77.539210
where:
bonds (distance) C4'-P energy: -11.788
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -17.664
Dist. restrs. and SS energy: 0.802 (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: 4
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -212.942325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.942325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.039801 (E_RNA)
where:
Base-Base interactions energy: -138.739
where: short stacking energy: -54.328
Base-Backbone interact. energy: -0.359
local terms energy: -73.941316
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -15.717
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: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -197.546433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.546433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.650350 (E_RNA)
where:
Base-Base interactions energy: -130.063
where: short stacking energy: -50.597
Base-Backbone interact. energy: -0.684
local terms energy: -66.904114
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -12.024
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -11.163
tors. eta vs tors. theta energy: -13.234
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: 6, replica: 2
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -165.846392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.829595 (E_RNA)
where:
Base-Base interactions energy: -119.848
where: short stacking energy: -43.330
Base-Backbone interact. energy: -0.298
local terms energy: -48.809924
where:
bonds (distance) C4'-P energy: -14.250
bonds (distance) P-C4' energy: -11.463
flat angles C4'-P-C4' energy: -11.048
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -3.465
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -145.848442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.848442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.240730 (E_RNA)
where:
Base-Base interactions energy: -97.321
where: short stacking energy: -38.207
Base-Backbone interact. energy: -0.386
local terms energy: -54.854131
where:
bonds (distance) C4'-P energy: -10.874
bonds (distance) P-C4' energy: -12.373
flat angles C4'-P-C4' energy: -14.445
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -8.887
Dist. restrs. and SS energy: 6.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -147.057342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.057342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.991465 (E_RNA)
where:
Base-Base interactions energy: -96.875
where: short stacking energy: -29.216
Base-Backbone interact. energy: -0.319
local terms energy: -53.797219
where:
bonds (distance) C4'-P energy: -13.856
bonds (distance) P-C4' energy: -9.893
flat angles C4'-P-C4' energy: -11.968
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -6.036
Dist. restrs. and SS energy: 3.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -231.399807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.399807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.050485 (E_RNA)
where:
Base-Base interactions energy: -154.528
where: short stacking energy: -64.468
Base-Backbone interact. energy: -0.465
local terms energy: -77.169683
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -16.046
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -15.928
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -218.096977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.096977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.436081 (E_RNA)
where:
Base-Base interactions energy: -142.049
where: short stacking energy: -64.130
Base-Backbone interact. energy: -0.058
local terms energy: -76.639179
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -16.192
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -218.030867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.268692 (E_RNA)
where:
Base-Base interactions energy: -140.895
where: short stacking energy: -54.271
Base-Backbone interact. energy: -0.561
local terms energy: -76.867305
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -14.093
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -13.124
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -208.318342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.318342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.489267 (E_RNA)
where:
Base-Base interactions energy: -136.892
where: short stacking energy: -59.176
Base-Backbone interact. energy: -0.350
local terms energy: -71.246441
where:
bonds (distance) C4'-P energy: -11.339
bonds (distance) P-C4' energy: -17.155
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -9.072
tors. eta vs tors. theta energy: -14.908
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: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -182.002738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.471600 (E_RNA)
where:
Base-Base interactions energy: -125.348
where: short stacking energy: -44.139
Base-Backbone interact. energy: -1.117
local terms energy: -56.006437
where:
bonds (distance) C4'-P energy: -9.355
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -9.729
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -9.763
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: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -203.418159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.418159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.009512 (E_RNA)
where:
Base-Base interactions energy: -133.475
where: short stacking energy: -51.163
Base-Backbone interact. energy: -0.222
local terms energy: -70.968246
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -12.369
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -9.881
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -163.272468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.567297 (E_RNA)
where:
Base-Base interactions energy: -112.104
where: short stacking energy: -53.645
Base-Backbone interact. energy: 1.907
local terms energy: -56.370267
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -14.193
flat angles C4'-P-C4' energy: -7.329
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -9.971
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -140.331766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.698311 (E_RNA)
where:
Base-Base interactions energy: -88.761
where: short stacking energy: -25.144
Base-Backbone interact. energy: -0.160
local terms energy: -54.776953
where:
bonds (distance) C4'-P energy: -11.735
bonds (distance) P-C4' energy: -12.632
flat angles C4'-P-C4' energy: -12.487
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -7.916
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -234.871332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.871332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.960282 (E_RNA)
where:
Base-Base interactions energy: -159.848
where: short stacking energy: -70.383
Base-Backbone interact. energy: -0.336
local terms energy: -74.776928
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -17.663
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -15.930
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: 2, replica: 3
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -237.905458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.905458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.064508 (E_RNA)
where:
Base-Base interactions energy: -155.017
where: short stacking energy: -75.191
Base-Backbone interact. energy: 0.554
local terms energy: -83.600883
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -19.241
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -212.093806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.093806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.150971 (E_RNA)
where:
Base-Base interactions energy: -143.317
where: short stacking energy: -59.401
Base-Backbone interact. energy: -0.538
local terms energy: -68.296263
where:
bonds (distance) C4'-P energy: -11.420
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -8.170
tors. eta vs tors. theta energy: -14.965
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: 4
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -205.285222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.285222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.343380 (E_RNA)
where:
Base-Base interactions energy: -133.214
where: short stacking energy: -54.694
Base-Backbone interact. energy: -0.375
local terms energy: -71.754613
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -13.675
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -14.625
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: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -190.172697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.780748 (E_RNA)
where:
Base-Base interactions energy: -121.556
where: short stacking energy: -47.263
Base-Backbone interact. energy: -0.266
local terms energy: -68.958316
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -13.219
flat angles P-C4'-P energy: -9.953
tors. eta vs tors. theta energy: -12.478
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -179.636755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.259592 (E_RNA)
where:
Base-Base interactions energy: -122.442
where: short stacking energy: -41.117
Base-Backbone interact. energy: -0.173
local terms energy: -57.644103
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -12.378
flat angles P-C4'-P energy: -6.366
tors. eta vs tors. theta energy: -11.517
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -154.774431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.283031 (E_RNA)
where:
Base-Base interactions energy: -101.951
where: short stacking energy: -47.088
Base-Backbone interact. energy: -0.138
local terms energy: -62.194264
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -12.866
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -6.754
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 9.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -148.243005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.243005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.059871 (E_RNA)
where:
Base-Base interactions energy: -88.247
where: short stacking energy: -20.606
Base-Backbone interact. energy: -0.366
local terms energy: -62.447421
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -11.091
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 2.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -236.948601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.948601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.065580 (E_RNA)
where:
Base-Base interactions energy: -155.900
where: short stacking energy: -64.537
Base-Backbone interact. energy: -0.451
local terms energy: -80.714348
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -16.275
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -236.788828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.788828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.004747 (E_RNA)
where:
Base-Base interactions energy: -150.150
where: short stacking energy: -65.972
Base-Backbone interact. energy: -0.000
local terms energy: -88.245706
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -20.845
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -210.101220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.101220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.251870 (E_RNA)
where:
Base-Base interactions energy: -146.506
where: short stacking energy: -61.940
Base-Backbone interact. energy: -0.482
local terms energy: -63.263950
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -13.671
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -6.061
tors. eta vs tors. theta energy: -11.797
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: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -206.775764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.775764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.881914 (E_RNA)
where:
Base-Base interactions energy: -138.972
where: short stacking energy: -54.163
Base-Backbone interact. energy: -0.137
local terms energy: -69.061500
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -14.301
flat angles P-C4'-P energy: -9.386
tors. eta vs tors. theta energy: -12.778
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -197.978677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.433505 (E_RNA)
where:
Base-Base interactions energy: -134.558
where: short stacking energy: -52.505
Base-Backbone interact. energy: -0.342
local terms energy: -63.533958
where:
bonds (distance) C4'-P energy: -10.556
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -12.444
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: 6, replica: 5
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -178.544510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.544510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.412378 (E_RNA)
where:
Base-Base interactions energy: -128.482
where: short stacking energy: -44.211
Base-Backbone interact. energy: -0.484
local terms energy: -50.446811
where:
bonds (distance) C4'-P energy: -6.824
bonds (distance) P-C4' energy: -11.254
flat angles C4'-P-C4' energy: -13.784
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -9.376
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: 6
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -168.977179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.868304 (E_RNA)
where:
Base-Base interactions energy: -112.569
where: short stacking energy: -42.761
Base-Backbone interact. energy: -0.041
local terms energy: -57.258287
where:
bonds (distance) C4'-P energy: -5.469
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -9.205
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -132.290027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.290027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.368881 (E_RNA)
where:
Base-Base interactions energy: -92.386
where: short stacking energy: -29.255
Base-Backbone interact. energy: -0.261
local terms energy: -47.583854
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -14.712
flat angles C4'-P-C4' energy: -8.794
flat angles P-C4'-P energy: -5.823
tors. eta vs tors. theta energy: -5.273
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -253.075827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.075827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.540524 (E_RNA)
where:
Base-Base interactions energy: -169.233
where: short stacking energy: -74.505
Base-Backbone interact. energy: -0.003
local terms energy: -84.597295
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -16.922
flat angles C4'-P-C4' energy: -19.222
flat angles P-C4'-P energy: -10.283
tors. eta vs tors. theta energy: -21.642
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -230.110095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.110095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.362260 (E_RNA)
where:
Base-Base interactions energy: -153.677
where: short stacking energy: -64.069
Base-Backbone interact. energy: -0.338
local terms energy: -76.347590
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -17.262
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -16.028
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: 7
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -215.073188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.378259 (E_RNA)
where:
Base-Base interactions energy: -143.802
where: short stacking energy: -61.603
Base-Backbone interact. energy: -0.477
local terms energy: -71.099547
where:
bonds (distance) C4'-P energy: -11.543
bonds (distance) P-C4' energy: -19.458
flat angles C4'-P-C4' energy: -12.625
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -13.387
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: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -190.987398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.987398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.209821 (E_RNA)
where:
Base-Base interactions energy: -129.862
where: short stacking energy: -44.297
Base-Backbone interact. energy: -0.122
local terms energy: -62.946467
where:
bonds (distance) C4'-P energy: -12.162
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -13.837
flat angles P-C4'-P energy: -6.433
tors. eta vs tors. theta energy: -13.544
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -181.833559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.833559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.065452 (E_RNA)
where:
Base-Base interactions energy: -124.850
where: short stacking energy: -47.351
Base-Backbone interact. energy: -0.397
local terms energy: -57.818080
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -9.981
flat angles C4'-P-C4' energy: -5.444
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -190.801643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.392594 (E_RNA)
where:
Base-Base interactions energy: -119.174
where: short stacking energy: -45.431
Base-Backbone interact. energy: 0.894
local terms energy: -74.113567
where:
bonds (distance) C4'-P energy: -16.688
bonds (distance) P-C4' energy: -16.619
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -14.707
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: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -143.740868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.931307 (E_RNA)
where:
Base-Base interactions energy: -101.656
where: short stacking energy: -39.031
Base-Backbone interact. energy: 0.133
local terms energy: -47.408287
where:
bonds (distance) C4'-P energy: -5.972
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -14.457
flat angles P-C4'-P energy: -5.197
tors. eta vs tors. theta energy: -7.373
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -130.953776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.878121 (E_RNA)
where:
Base-Base interactions energy: -83.970
where: short stacking energy: -27.245
Base-Backbone interact. energy: -0.353
local terms energy: -49.555256
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -13.169
flat angles C4'-P-C4' energy: -7.938
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: -6.616
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -244.416815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.416815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.755468 (E_RNA)
where:
Base-Base interactions energy: -159.630
where: short stacking energy: -65.171
Base-Backbone interact. energy: -0.003
local terms energy: -85.122345
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -15.149
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -20.594
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: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -229.170109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.200854 (E_RNA)
where:
Base-Base interactions energy: -152.268
where: short stacking energy: -69.349
Base-Backbone interact. energy: 0.648
local terms energy: -77.580714
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -11.391
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: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -214.851362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.851362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.941702 (E_RNA)
where:
Base-Base interactions energy: -142.143
where: short stacking energy: -55.202
Base-Backbone interact. energy: -0.573
local terms energy: -72.469176
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -15.710
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -19.961
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -165.447073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.447073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.719313 (E_RNA)
where:
Base-Base interactions energy: -114.597
where: short stacking energy: -38.835
Base-Backbone interact. energy: -0.156
local terms energy: -55.449320
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -11.754
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -3.471
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -185.790285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.976190 (E_RNA)
where:
Base-Base interactions energy: -121.376
where: short stacking energy: -44.832
Base-Backbone interact. energy: -0.295
local terms energy: -65.305914
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -14.998
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -12.895
tors. eta vs tors. theta energy: -9.231
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -200.341727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.341727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.084786 (E_RNA)
where:
Base-Base interactions energy: -137.274
where: short stacking energy: -58.322
Base-Backbone interact. energy: -0.304
local terms energy: -63.506947
where:
bonds (distance) C4'-P energy: -9.977
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -12.571
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -14.959
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -151.852088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.852088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.648736 (E_RNA)
where:
Base-Base interactions energy: -105.796
where: short stacking energy: -35.050
Base-Backbone interact. energy: -0.198
local terms energy: -51.655308
where:
bonds (distance) C4'-P energy: -11.097
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -8.601
flat angles P-C4'-P energy: -5.958
tors. eta vs tors. theta energy: -8.336
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -115.876859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.876859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.295605 (E_RNA)
where:
Base-Base interactions energy: -75.158
where: short stacking energy: -24.681
Base-Backbone interact. energy: -0.128
local terms energy: -46.009719
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -12.495
flat angles C4'-P-C4' energy: -7.550
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -3.442
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -241.922995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.922995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.126652 (E_RNA)
where:
Base-Base interactions energy: -157.102
where: short stacking energy: -73.522
Base-Backbone interact. energy: -0.001
local terms energy: -85.023250
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -17.834
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -22.565
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: 8
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -231.866256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.415020 (E_RNA)
where:
Base-Base interactions energy: -156.302
where: short stacking energy: -68.832
Base-Backbone interact. energy: -0.349
local terms energy: -75.764763
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -15.269
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: 7
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -206.211374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.211374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.735422 (E_RNA)
where:
Base-Base interactions energy: -135.796
where: short stacking energy: -54.214
Base-Backbone interact. energy: 0.554
local terms energy: -71.493254
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -13.343
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -14.378
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: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -185.028693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.028693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.093218 (E_RNA)
where:
Base-Base interactions energy: -116.000
where: short stacking energy: -52.993
Base-Backbone interact. energy: -0.216
local terms energy: -76.877450
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -16.505
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -14.123
Dist. restrs. and SS energy: 8.065 (S_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: -205.077249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.077249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.714365 (E_RNA)
where:
Base-Base interactions energy: -130.870
where: short stacking energy: -50.652
Base-Backbone interact. energy: -0.520
local terms energy: -74.324361
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -16.851
flat angles C4'-P-C4' energy: -19.275
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -16.553
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: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -182.960512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.960512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.282318 (E_RNA)
where:
Base-Base interactions energy: -123.889
where: short stacking energy: -47.265
Base-Backbone interact. energy: -0.398
local terms energy: -58.995432
where:
bonds (distance) C4'-P energy: -8.519
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -9.309
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -12.218
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -160.551957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.551957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.048734 (E_RNA)
where:
Base-Base interactions energy: -108.251
where: short stacking energy: -44.279
Base-Backbone interact. energy: -0.339
local terms energy: -55.458931
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -12.045
flat angles C4'-P-C4' energy: -11.100
flat angles P-C4'-P energy: -6.358
tors. eta vs tors. theta energy: -8.653
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -131.221729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.221729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.206268 (E_RNA)
where:
Base-Base interactions energy: -79.291
where: short stacking energy: -32.027
Base-Backbone interact. energy: -0.299
local terms energy: -55.616440
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -12.150
flat angles C4'-P-C4' energy: -11.919
flat angles P-C4'-P energy: -8.883
tors. eta vs tors. theta energy: -6.329
Dist. restrs. and SS energy: 3.985 (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: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -245.928019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.928019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.945710 (E_RNA)
where:
Base-Base interactions energy: -156.063
where: short stacking energy: -70.231
Base-Backbone interact. energy: -0.000
local terms energy: -89.882005
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -22.399
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: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -218.301952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.301952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.358078 (E_RNA)
where:
Base-Base interactions energy: -146.292
where: short stacking energy: -61.357
Base-Backbone interact. energy: -0.445
local terms energy: -71.620224
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -11.429
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: 7
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -206.784508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.874777 (E_RNA)
where:
Base-Base interactions energy: -134.928
where: short stacking energy: -52.310
Base-Backbone interact. energy: -0.207
local terms energy: -72.028859
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -12.903
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -15.638
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -198.011483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.011483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.566793 (E_RNA)
where:
Base-Base interactions energy: -126.965
where: short stacking energy: -54.824
Base-Backbone interact. energy: -0.197
local terms energy: -71.405317
where:
bonds (distance) C4'-P energy: -13.831
bonds (distance) P-C4' energy: -20.280
flat angles C4'-P-C4' energy: -16.754
flat angles P-C4'-P energy: -7.634
tors. eta vs tors. theta energy: -12.906
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -189.770343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.770343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.741736 (E_RNA)
where:
Base-Base interactions energy: -123.098
where: short stacking energy: -52.428
Base-Backbone interact. energy: -0.570
local terms energy: -69.073361
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -16.114
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -14.104
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -152.715965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.715965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.703832 (E_RNA)
where:
Base-Base interactions energy: -111.457
where: short stacking energy: -43.281
Base-Backbone interact. energy: -0.309
local terms energy: -43.938478
where:
bonds (distance) C4'-P energy: -6.266
bonds (distance) P-C4' energy: -10.886
flat angles C4'-P-C4' energy: -10.315
flat angles P-C4'-P energy: -7.607
tors. eta vs tors. theta energy: -8.865
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -178.514598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.514598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.758490 (E_RNA)
where:
Base-Base interactions energy: -122.153
where: short stacking energy: -40.706
Base-Backbone interact. energy: -0.374
local terms energy: -56.962961
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -10.161
flat angles C4'-P-C4' energy: -8.624
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -10.519
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -120.092669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.092669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.590723 (E_RNA)
where:
Base-Base interactions energy: -75.612
where: short stacking energy: -26.724
Base-Backbone interact. energy: -0.376
local terms energy: -55.602175
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -11.494
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -3.471
Dist. restrs. and SS energy: 11.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -239.277887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.391533 (E_RNA)
where:
Base-Base interactions energy: -158.504
where: short stacking energy: -70.423
Base-Backbone interact. energy: -0.001
local terms energy: -80.886836
where:
bonds (distance) C4'-P energy: -13.089
bonds (distance) P-C4' energy: -14.188
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -20.754
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: 8
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -217.227564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.227564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.289873 (E_RNA)
where:
Base-Base interactions energy: -142.684
where: short stacking energy: -57.411
Base-Backbone interact. energy: 0.167
local terms energy: -74.772695
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -17.190
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -14.201
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: 7
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -209.624505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.624505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.012297 (E_RNA)
where:
Base-Base interactions energy: -146.931
where: short stacking energy: -62.432
Base-Backbone interact. energy: -0.254
local terms energy: -65.423657
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -7.872
flat angles C4'-P-C4' energy: -17.245
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -14.699
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -212.752824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.752824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.975392 (E_RNA)
where:
Base-Base interactions energy: -132.100
where: short stacking energy: -54.936
Base-Backbone interact. energy: -0.424
local terms energy: -80.452046
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -15.663
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -15.735
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -188.900074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.900074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.788694 (E_RNA)
where:
Base-Base interactions energy: -120.841
where: short stacking energy: -50.844
Base-Backbone interact. energy: -0.249
local terms energy: -70.698988
where:
bonds (distance) C4'-P energy: -15.993
bonds (distance) P-C4' energy: -17.225
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -11.241
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -152.667303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.667303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.977433 (E_RNA)
where:
Base-Base interactions energy: -97.804
where: short stacking energy: -33.635
Base-Backbone interact. energy: -0.408
local terms energy: -58.765844
where:
bonds (distance) C4'-P energy: -13.685
bonds (distance) P-C4' energy: -12.958
flat angles C4'-P-C4' energy: -12.445
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -190.083307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.083307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.633231 (E_RNA)
where:
Base-Base interactions energy: -124.456
where: short stacking energy: -42.236
Base-Backbone interact. energy: -1.569
local terms energy: -64.607858
where:
bonds (distance) C4'-P energy: -11.979
bonds (distance) P-C4' energy: -14.574
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -11.011
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: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -113.332472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.332472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.626875 (E_RNA)
where:
Base-Base interactions energy: -72.234
where: short stacking energy: -24.680
Base-Backbone interact. energy: -0.512
local terms energy: -46.880899
where:
bonds (distance) C4'-P energy: -10.163
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -7.258
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -3.453
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -243.139066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.139066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.239417 (E_RNA)
where:
Base-Base interactions energy: -156.969
where: short stacking energy: -69.946
Base-Backbone interact. energy: -0.003
local terms energy: -86.266575
where:
bonds (distance) C4'-P energy: -13.620
bonds (distance) P-C4' energy: -16.512
flat angles C4'-P-C4' energy: -19.221
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -23.234
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: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -210.403591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.403591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.519773 (E_RNA)
where:
Base-Base interactions energy: -137.257
where: short stacking energy: -51.517
Base-Backbone interact. energy: -0.414
local terms energy: -74.283441
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -7.835
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -15.375
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -212.216924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.216924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.313597 (E_RNA)
where:
Base-Base interactions energy: -142.597
where: short stacking energy: -61.672
Base-Backbone interact. energy: 0.530
local terms energy: -70.665670
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -12.560
Dist. restrs. and SS energy: 0.097 (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: 5
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -200.687670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.687670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.845637 (E_RNA)
where:
Base-Base interactions energy: -132.913
where: short stacking energy: -49.326
Base-Backbone interact. energy: 0.016
local terms energy: -67.948010
where:
bonds (distance) C4'-P energy: -14.990
bonds (distance) P-C4' energy: -15.528
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -13.202
tors. eta vs tors. theta energy: -11.288
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: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -197.300806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.300806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.617001 (E_RNA)
where:
Base-Base interactions energy: -135.917
where: short stacking energy: -57.149
Base-Backbone interact. energy: -0.171
local terms energy: -61.529520
where:
bonds (distance) C4'-P energy: -13.053
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -10.763
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -11.514
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: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -179.654334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.654334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.094955 (E_RNA)
where:
Base-Base interactions energy: -126.659
where: short stacking energy: -49.202
Base-Backbone interact. energy: -0.368
local terms energy: -55.068250
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -5.014
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -7.194
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -149.898195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.109209 (E_RNA)
where:
Base-Base interactions energy: -94.676
where: short stacking energy: -37.829
Base-Backbone interact. energy: -0.126
local terms energy: -59.307643
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -8.254
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -134.548555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.548555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.907301 (E_RNA)
where:
Base-Base interactions energy: -87.016
where: short stacking energy: -34.531
Base-Backbone interact. energy: -0.318
local terms energy: -54.573514
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -2.701
tors. eta vs tors. theta energy: -9.097
Dist. restrs. and SS energy: 7.359 (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: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -257.972810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.972810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.151877 (E_RNA)
where:
Base-Base interactions energy: -170.168
where: short stacking energy: -76.020
Base-Backbone interact. energy: -0.001
local terms energy: -87.982860
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -22.756
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: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -209.125285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.125285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.302639 (E_RNA)
where:
Base-Base interactions energy: -137.262
where: short stacking energy: -54.457
Base-Backbone interact. energy: -0.463
local terms energy: -73.997021
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -15.998
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -12.035
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -216.822696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.822696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.352262 (E_RNA)
where:
Base-Base interactions energy: -143.295
where: short stacking energy: -65.640
Base-Backbone interact. energy: -0.334
local terms energy: -73.723859
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -18.120
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -211.257559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.257559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.356912 (E_RNA)
where:
Base-Base interactions energy: -138.095
where: short stacking energy: -51.948
Base-Backbone interact. energy: -0.322
local terms energy: -74.277396
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -19.490
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -13.245
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -193.870482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.940748 (E_RNA)
where:
Base-Base interactions energy: -130.670
where: short stacking energy: -47.616
Base-Backbone interact. energy: 0.793
local terms energy: -64.064422
where:
bonds (distance) C4'-P energy: -12.978
bonds (distance) P-C4' energy: -15.271
flat angles C4'-P-C4' energy: -14.254
flat angles P-C4'-P energy: -9.438
tors. eta vs tors. theta energy: -12.123
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: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -183.519918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.519918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.220438 (E_RNA)
where:
Base-Base interactions energy: -125.238
where: short stacking energy: -43.011
Base-Backbone interact. energy: 0.113
local terms energy: -60.104651
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -9.427
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -11.219
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -140.440316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.440316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.865778 (E_RNA)
where:
Base-Base interactions energy: -87.373
where: short stacking energy: -35.697
Base-Backbone interact. energy: -0.792
local terms energy: -56.700383
where:
bonds (distance) C4'-P energy: -10.675
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -11.915
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -8.589
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: 8, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -132.615195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.615195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.555585 (E_RNA)
where:
Base-Base interactions energy: -79.761
where: short stacking energy: -31.666
Base-Backbone interact. energy: -0.141
local terms energy: -58.710790
where:
bonds (distance) C4'-P energy: -7.942
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -5.046
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -253.596616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.742071 (E_RNA)
where:
Base-Base interactions energy: -164.861
where: short stacking energy: -75.899
Base-Backbone interact. energy: -0.006
local terms energy: -88.875092
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -18.969
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -22.188
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: 5
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -216.828721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.779084 (E_RNA)
where:
Base-Base interactions energy: -145.564
where: short stacking energy: -61.956
Base-Backbone interact. energy: -0.018
local terms energy: -72.197165
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -10.462
tors. eta vs tors. theta energy: -16.015
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -217.375481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.375481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.698605 (E_RNA)
where:
Base-Base interactions energy: -138.723
where: short stacking energy: -51.818
Base-Backbone interact. energy: -0.719
local terms energy: -79.188545
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -20.280
flat angles C4'-P-C4' energy: -10.805
flat angles P-C4'-P energy: -12.122
tors. eta vs tors. theta energy: -16.841
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -216.169298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.169298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.553629 (E_RNA)
where:
Base-Base interactions energy: -141.785
where: short stacking energy: -52.070
Base-Backbone interact. energy: -0.431
local terms energy: -74.336953
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -16.656
flat angles P-C4'-P energy: -8.147
tors. eta vs tors. theta energy: -16.111
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -180.964119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.508830 (E_RNA)
where:
Base-Base interactions energy: -124.309
where: short stacking energy: -48.634
Base-Backbone interact. energy: -0.374
local terms energy: -56.826196
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -11.088
flat angles C4'-P-C4' energy: -13.122
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -6.332
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -150.366756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.366756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.477995 (E_RNA)
where:
Base-Base interactions energy: -99.621
where: short stacking energy: -32.997
Base-Backbone interact. energy: 1.932
local terms energy: -57.789319
where:
bonds (distance) C4'-P energy: -12.461
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -4.657
Dist. restrs. and SS energy: 5.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -194.277202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.277202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.426660 (E_RNA)
where:
Base-Base interactions energy: -132.325
where: short stacking energy: -48.915
Base-Backbone interact. energy: 1.450
local terms energy: -63.551929
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -14.077
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -4.592
tors. eta vs tors. theta energy: -12.862
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: 8, replica: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -114.569464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.569464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.961321 (E_RNA)
where:
Base-Base interactions energy: -73.995
where: short stacking energy: -24.740
Base-Backbone interact. energy: 0.053
local terms energy: -48.019835
where:
bonds (distance) C4'-P energy: -12.775
bonds (distance) P-C4' energy: -13.183
flat angles C4'-P-C4' energy: -9.241
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -1.454
Dist. restrs. and SS energy: 7.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -217.374750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.374750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.947480 (E_RNA)
where:
Base-Base interactions energy: -145.913
where: short stacking energy: -61.835
Base-Backbone interact. energy: -0.057
local terms energy: -71.977192
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -15.265
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -15.975
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -251.903302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.903302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.169608 (E_RNA)
where:
Base-Base interactions energy: -168.770
where: short stacking energy: -80.939
Base-Backbone interact. energy: -0.034
local terms energy: -83.613911
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -14.550
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -23.061
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -213.902306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.059964 (E_RNA)
where:
Base-Base interactions energy: -134.896
where: short stacking energy: -52.103
Base-Backbone interact. energy: 0.273
local terms energy: -79.640799
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -14.277
tors. eta vs tors. theta energy: -15.629
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -214.044309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.683041 (E_RNA)
where:
Base-Base interactions energy: -149.514
where: short stacking energy: -62.810
Base-Backbone interact. energy: -0.439
local terms energy: -64.729855
where:
bonds (distance) C4'-P energy: -6.865
bonds (distance) P-C4' energy: -11.008
flat angles C4'-P-C4' energy: -16.906
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -20.394
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: 4
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -198.054359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.054359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.485188 (E_RNA)
where:
Base-Base interactions energy: -140.581
where: short stacking energy: -60.703
Base-Backbone interact. energy: 3.934
local terms energy: -62.185103
where:
bonds (distance) C4'-P energy: -10.837
bonds (distance) P-C4' energy: -11.004
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -13.526
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -158.281004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.281004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.866399 (E_RNA)
where:
Base-Base interactions energy: -107.207
where: short stacking energy: -43.672
Base-Backbone interact. energy: -0.243
local terms energy: -54.416504
where:
bonds (distance) C4'-P energy: -15.822
bonds (distance) P-C4' energy: -15.192
flat angles C4'-P-C4' energy: -6.909
flat angles P-C4'-P energy: -8.110
tors. eta vs tors. theta energy: -8.384
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: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -190.178081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.178081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.358395 (E_RNA)
where:
Base-Base interactions energy: -136.693
where: short stacking energy: -57.417
Base-Backbone interact. energy: -0.204
local terms energy: -53.879162
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -10.781
flat angles P-C4'-P energy: -1.417
tors. eta vs tors. theta energy: -16.345
Dist. restrs. and SS energy: 0.180 (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: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -132.077932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.077932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.872266 (E_RNA)
where:
Base-Base interactions energy: -98.331
where: short stacking energy: -40.186
Base-Backbone interact. energy: 0.131
local terms energy: -41.672612
where:
bonds (distance) C4'-P energy: -9.085
bonds (distance) P-C4' energy: -15.698
flat angles C4'-P-C4' energy: -5.724
flat angles P-C4'-P energy: -1.130
tors. eta vs tors. theta energy: -10.036
Dist. restrs. and SS energy: 7.794 (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: 79
Temperature: 0.900000
Total energy: -227.677619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.762949 (E_RNA)
where:
Base-Base interactions energy: -150.724
where: short stacking energy: -66.177
Base-Backbone interact. energy: -0.061
local terms energy: -76.977782
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -20.792
flat angles C4'-P-C4' energy: -15.107
flat angles P-C4'-P energy: -7.450
tors. eta vs tors. theta energy: -16.309
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: 3
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -249.065216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.065216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.405357 (E_RNA)
where:
Base-Base interactions energy: -161.452
where: short stacking energy: -75.276
Base-Backbone interact. energy: -0.439
local terms energy: -88.215492
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -18.674
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -24.252
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -205.362861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.362861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.848409 (E_RNA)
where:
Base-Base interactions energy: -136.579
where: short stacking energy: -54.949
Base-Backbone interact. energy: -0.164
local terms energy: -69.790495
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -13.389
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -12.370
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -215.749770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.749770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.935197 (E_RNA)
where:
Base-Base interactions energy: -147.455
where: short stacking energy: -56.375
Base-Backbone interact. energy: -0.319
local terms energy: -68.160235
where:
bonds (distance) C4'-P energy: -12.398
bonds (distance) P-C4' energy: -14.846
flat angles C4'-P-C4' energy: -13.459
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -13.685
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: 4
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -188.687683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.687683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.726229 (E_RNA)
where:
Base-Base interactions energy: -122.391
where: short stacking energy: -42.059
Base-Backbone interact. energy: -0.563
local terms energy: -66.609999
where:
bonds (distance) C4'-P energy: -16.828
bonds (distance) P-C4' energy: -13.300
flat angles C4'-P-C4' energy: -12.145
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -13.170
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -196.854575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.854575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.145738 (E_RNA)
where:
Base-Base interactions energy: -128.685
where: short stacking energy: -48.930
Base-Backbone interact. energy: -0.522
local terms energy: -67.939614
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -14.037
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -14.675
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -162.591640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.314006 (E_RNA)
where:
Base-Base interactions energy: -114.950
where: short stacking energy: -37.957
Base-Backbone interact. energy: -0.121
local terms energy: -49.242730
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -11.186
flat angles C4'-P-C4' energy: -2.979
flat angles P-C4'-P energy: -10.913
tors. eta vs tors. theta energy: -8.647
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -130.567833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.567833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.317946 (E_RNA)
where:
Base-Base interactions energy: -80.052
where: short stacking energy: -27.309
Base-Backbone interact. energy: -0.240
local terms energy: -61.473200
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -12.395
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -7.772
Dist. restrs. and SS energy: 10.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -243.095266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.095266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.268616 (E_RNA)
where:
Base-Base interactions energy: -157.361
where: short stacking energy: -73.379
Base-Backbone interact. energy: -0.004
local terms energy: -85.903324
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -22.774
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -219.884849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.884849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.964780 (E_RNA)
where:
Base-Base interactions energy: -143.837
where: short stacking energy: -59.595
Base-Backbone interact. energy: 0.642
local terms energy: -76.769775
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -16.165
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -13.471
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: 3, replica: 8
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -216.861968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.083248 (E_RNA)
where:
Base-Base interactions energy: -150.225
where: short stacking energy: -62.765
Base-Backbone interact. energy: -0.419
local terms energy: -66.439432
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -12.284
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -7.893
tors. eta vs tors. theta energy: -14.878
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: 7
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -201.952891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.952891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.216526 (E_RNA)
where:
Base-Base interactions energy: -131.229
where: short stacking energy: -48.833
Base-Backbone interact. energy: -0.404
local terms energy: -70.584153
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -16.996
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -11.580
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -166.737754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.737754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.974394 (E_RNA)
where:
Base-Base interactions energy: -102.792
where: short stacking energy: -34.523
Base-Backbone interact. energy: -0.310
local terms energy: -66.872721
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -9.078
Dist. restrs. and SS energy: 3.237 (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: 4
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -186.057618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.057618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.563513 (E_RNA)
where:
Base-Base interactions energy: -123.327
where: short stacking energy: -48.530
Base-Backbone interact. energy: 1.318
local terms energy: -66.401577
where:
bonds (distance) C4'-P energy: -12.753
bonds (distance) P-C4' energy: -17.600
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -6.956
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -156.126022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.634773 (E_RNA)
where:
Base-Base interactions energy: -101.716
where: short stacking energy: -51.041
Base-Backbone interact. energy: -0.227
local terms energy: -59.691771
where:
bonds (distance) C4'-P energy: -9.529
bonds (distance) P-C4' energy: -19.742
flat angles C4'-P-C4' energy: -10.371
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -9.798
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -123.940883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.940883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.734238 (E_RNA)
where:
Base-Base interactions energy: -87.690
where: short stacking energy: -22.458
Base-Backbone interact. energy: -0.174
local terms energy: -42.347074
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -9.236
flat angles C4'-P-C4' energy: -2.434
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -5.923
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -246.576604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.576604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.707479 (E_RNA)
where:
Base-Base interactions energy: -163.324
where: short stacking energy: -76.883
Base-Backbone interact. energy: -0.146
local terms energy: -83.237641
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -17.809
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -23.871
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: 5
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -208.808954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.607209 (E_RNA)
where:
Base-Base interactions energy: -138.444
where: short stacking energy: -56.382
Base-Backbone interact. energy: -0.069
local terms energy: -71.094786
where:
bonds (distance) C4'-P energy: -11.897
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -15.323
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -12.484
Dist. restrs. and SS energy: 0.798 (S_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: 81
Temperature: 1.028571
Total energy: -226.271454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.271454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.377411 (E_RNA)
where:
Base-Base interactions energy: -152.836
where: short stacking energy: -65.197
Base-Backbone interact. energy: -0.699
local terms energy: -73.033122
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -15.032
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -14.612
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -201.771557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.909599 (E_RNA)
where:
Base-Base interactions energy: -134.348
where: short stacking energy: -45.401
Base-Backbone interact. energy: -0.504
local terms energy: -68.274893
where:
bonds (distance) C4'-P energy: -9.175
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -11.213
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -171.670246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.670246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.388765 (E_RNA)
where:
Base-Base interactions energy: -115.273
where: short stacking energy: -40.502
Base-Backbone interact. energy: -0.449
local terms energy: -57.666268
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -9.382
flat angles C4'-P-C4' energy: -13.201
flat angles P-C4'-P energy: -8.684
tors. eta vs tors. theta energy: -8.577
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -196.753680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.753680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.008153 (E_RNA)
where:
Base-Base interactions energy: -132.741
where: short stacking energy: -50.091
Base-Backbone interact. energy: -0.410
local terms energy: -63.857776
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -13.203
flat angles C4'-P-C4' energy: -11.170
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -13.949
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -161.472698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.472698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.446544 (E_RNA)
where:
Base-Base interactions energy: -106.150
where: short stacking energy: -48.704
Base-Backbone interact. energy: -0.168
local terms energy: -57.128336
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -9.354
flat angles C4'-P-C4' energy: -12.710
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -11.467
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: 8, replica: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -129.600559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.600559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.421349 (E_RNA)
where:
Base-Base interactions energy: -82.127
where: short stacking energy: -19.935
Base-Backbone interact. energy: -0.128
local terms energy: -52.166857
where:
bonds (distance) C4'-P energy: -11.005
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -4.642
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -246.884095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.403290 (E_RNA)
where:
Base-Base interactions energy: -164.540
where: short stacking energy: -79.100
Base-Backbone interact. energy: -0.640
local terms energy: -82.271679
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -11.448
flat angles C4'-P-C4' energy: -20.315
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -22.291
Dist. restrs. and SS energy: 0.519 (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: 5
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -217.646267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.930626 (E_RNA)
where:
Base-Base interactions energy: -139.988
where: short stacking energy: -57.069
Base-Backbone interact. energy: -0.222
local terms energy: -77.720848
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -19.120
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -10.209
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: 82
Temperature: 1.028571
Total energy: -219.206780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.206780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.259641 (E_RNA)
where:
Base-Base interactions energy: -141.291
where: short stacking energy: -60.887
Base-Backbone interact. energy: 0.356
local terms energy: -78.575016
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -18.522
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -16.257
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -206.198055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.322059 (E_RNA)
where:
Base-Base interactions energy: -136.362
where: short stacking energy: -48.290
Base-Backbone interact. energy: 1.510
local terms energy: -71.903810
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -10.809
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -202.571913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.625568 (E_RNA)
where:
Base-Base interactions energy: -137.971
where: short stacking energy: -60.418
Base-Backbone interact. energy: 1.017
local terms energy: -65.671141
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -7.944
tors. eta vs tors. theta energy: -17.869
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: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -174.406601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.406601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.363252 (E_RNA)
where:
Base-Base interactions energy: -116.074
where: short stacking energy: -41.088
Base-Backbone interact. energy: -0.360
local terms energy: -58.929432
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -8.626
flat angles C4'-P-C4' energy: -12.547
flat angles P-C4'-P energy: -9.185
tors. eta vs tors. theta energy: -12.390
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: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -165.489396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.053868 (E_RNA)
where:
Base-Base interactions energy: -103.367
where: short stacking energy: -38.257
Base-Backbone interact. energy: -0.199
local terms energy: -63.488257
where:
bonds (distance) C4'-P energy: -10.324
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -10.495
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -105.919442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.919442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.222093 (E_RNA)
where:
Base-Base interactions energy: -63.464
where: short stacking energy: -28.512
Base-Backbone interact. energy: -0.260
local terms energy: -49.971028
where:
bonds (distance) C4'-P energy: -12.978
bonds (distance) P-C4' energy: -10.584
flat angles C4'-P-C4' energy: -16.930
flat angles P-C4'-P energy: -5.729
tors. eta vs tors. theta energy: -3.751
Dist. restrs. and SS energy: 7.303 (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: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -250.294004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.294004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.519821 (E_RNA)
where:
Base-Base interactions energy: -166.183
where: short stacking energy: -74.156
Base-Backbone interact. energy: -0.055
local terms energy: -84.311877
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -13.510
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 0.226 (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: 8
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -228.079909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.124739 (E_RNA)
where:
Base-Base interactions energy: -152.997
where: short stacking energy: -64.036
Base-Backbone interact. energy: -0.429
local terms energy: -74.698622
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -14.063
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -14.023
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: 3, replica: 5
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -211.217553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.488517 (E_RNA)
where:
Base-Base interactions energy: -144.569
where: short stacking energy: -59.460
Base-Backbone interact. energy: -0.125
local terms energy: -66.795097
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -13.902
flat angles P-C4'-P energy: -8.517
tors. eta vs tors. theta energy: -12.637
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: 4
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -202.907612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.491813 (E_RNA)
where:
Base-Base interactions energy: -136.358
where: short stacking energy: -58.420
Base-Backbone interact. energy: -0.458
local terms energy: -66.675414
where:
bonds (distance) C4'-P energy: -10.303
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -8.779
tors. eta vs tors. theta energy: -18.021
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: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -194.260038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.747348 (E_RNA)
where:
Base-Base interactions energy: -128.354
where: short stacking energy: -46.255
Base-Backbone interact. energy: -0.712
local terms energy: -65.681235
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -11.044
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -10.470
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: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -172.021960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.021960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.249558 (E_RNA)
where:
Base-Base interactions energy: -109.392
where: short stacking energy: -39.250
Base-Backbone interact. energy: -0.426
local terms energy: -65.431012
where:
bonds (distance) C4'-P energy: -11.450
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -10.118
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -166.123599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.123599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.690531 (E_RNA)
where:
Base-Base interactions energy: -116.455
where: short stacking energy: -38.966
Base-Backbone interact. energy: -1.391
local terms energy: -48.844126
where:
bonds (distance) C4'-P energy: -10.615
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -5.603
flat angles P-C4'-P energy: -9.591
tors. eta vs tors. theta energy: -7.529
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -83.429018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.429018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.605432 (E_RNA)
where:
Base-Base interactions energy: -53.463
where: short stacking energy: -21.203
Base-Backbone interact. energy: -0.279
local terms energy: -40.864122
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -14.618
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: 4.986
Dist. restrs. and SS energy: 11.176 (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: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -229.747949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.747949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.546800 (E_RNA)
where:
Base-Base interactions energy: -150.989
where: short stacking energy: -64.920
Base-Backbone interact. energy: -0.611
local terms energy: -78.947291
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -12.342
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -232.817603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.817603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.126070 (E_RNA)
where:
Base-Base interactions energy: -153.246
where: short stacking energy: -70.619
Base-Backbone interact. energy: -0.009
local terms energy: -80.600873
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -21.411
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -208.339155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.432866 (E_RNA)
where:
Base-Base interactions energy: -133.830
where: short stacking energy: -51.745
Base-Backbone interact. energy: -0.028
local terms energy: -74.575216
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -14.088
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -15.894
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: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -195.480345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.683505 (E_RNA)
where:
Base-Base interactions energy: -131.353
where: short stacking energy: -52.044
Base-Backbone interact. energy: 0.405
local terms energy: -65.735444
where:
bonds (distance) C4'-P energy: -12.909
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -14.623
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -13.307
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: 7
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -189.766989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.943004 (E_RNA)
where:
Base-Base interactions energy: -129.252
where: short stacking energy: -43.005
Base-Backbone interact. energy: -0.496
local terms energy: -60.427626
where:
bonds (distance) C4'-P energy: -11.090
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -11.648
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -7.583
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -178.729003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.729003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.504550 (E_RNA)
where:
Base-Base interactions energy: -114.670
where: short stacking energy: -40.825
Base-Backbone interact. energy: -0.401
local terms energy: -66.526797
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -11.410
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -12.438
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -146.499159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.925092 (E_RNA)
where:
Base-Base interactions energy: -102.082
where: short stacking energy: -37.681
Base-Backbone interact. energy: -0.608
local terms energy: -47.234849
where:
bonds (distance) C4'-P energy: -12.345
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -4.457
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -5.204
Dist. restrs. and SS energy: 3.426 (S_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: 84
Temperature: 1.350000
Total energy: -90.006466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.006466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.354079 (E_RNA)
where:
Base-Base interactions energy: -55.433
where: short stacking energy: -24.295
Base-Backbone interact. energy: -0.163
local terms energy: -51.104471
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -2.182
tors. eta vs tors. theta energy: -4.214
Dist. restrs. and SS energy: 14.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -219.543442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.619407 (E_RNA)
where:
Base-Base interactions energy: -140.822
where: short stacking energy: -55.718
Base-Backbone interact. energy: -0.532
local terms energy: -78.266173
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -12.572
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: 2, replica: 3
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -246.506009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.557407 (E_RNA)
where:
Base-Base interactions energy: -164.301
where: short stacking energy: -74.126
Base-Backbone interact. energy: -0.017
local terms energy: -82.239019
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -22.813
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: 5
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -196.700430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.208843 (E_RNA)
where:
Base-Base interactions energy: -127.187
where: short stacking energy: -52.723
Base-Backbone interact. energy: 0.626
local terms energy: -71.648602
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -13.576
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -14.695
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: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -193.985277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.985277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.224954 (E_RNA)
where:
Base-Base interactions energy: -129.662
where: short stacking energy: -48.203
Base-Backbone interact. energy: -0.560
local terms energy: -64.002895
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -9.843
flat angles P-C4'-P energy: -8.536
tors. eta vs tors. theta energy: -10.446
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: 5, replica: 7
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -184.551996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.551996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.385881 (E_RNA)
where:
Base-Base interactions energy: -121.053
where: short stacking energy: -43.229
Base-Backbone interact. energy: -0.654
local terms energy: -64.825542
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -9.824
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -194.376377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.376377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.624932 (E_RNA)
where:
Base-Base interactions energy: -129.927
where: short stacking energy: -48.055
Base-Backbone interact. energy: -0.587
local terms energy: -65.111057
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -11.596
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -13.863
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -154.672792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.672792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.381183 (E_RNA)
where:
Base-Base interactions energy: -99.169
where: short stacking energy: -39.220
Base-Backbone interact. energy: -0.400
local terms energy: -60.812034
where:
bonds (distance) C4'-P energy: -15.566
bonds (distance) P-C4' energy: -13.744
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -8.786
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -120.671248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.671248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.045067 (E_RNA)
where:
Base-Base interactions energy: -84.033
where: short stacking energy: -33.739
Base-Backbone interact. energy: -0.114
local terms energy: -48.995332
where:
bonds (distance) C4'-P energy: -6.568
bonds (distance) P-C4' energy: -15.661
flat angles C4'-P-C4' energy: -13.695
flat angles P-C4'-P energy: -2.159
tors. eta vs tors. theta energy: -10.912
Dist. restrs. and SS energy: 12.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -249.700650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.879276 (E_RNA)
where:
Base-Base interactions energy: -163.736
where: short stacking energy: -75.511
Base-Backbone interact. energy: -0.001
local terms energy: -86.142403
where:
bonds (distance) C4'-P energy: -15.540
bonds (distance) P-C4' energy: -17.324
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -24.347
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: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -218.087836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.087836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.820921 (E_RNA)
where:
Base-Base interactions energy: -140.109
where: short stacking energy: -59.517
Base-Backbone interact. energy: -0.391
local terms energy: -78.321632
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -15.158
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -201.311214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.311214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.548822 (E_RNA)
where:
Base-Base interactions energy: -137.862
where: short stacking energy: -51.574
Base-Backbone interact. energy: -0.438
local terms energy: -63.249620
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: -10.471
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: 5
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -183.446614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.446614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.972761 (E_RNA)
where:
Base-Base interactions energy: -113.553
where: short stacking energy: -47.326
Base-Backbone interact. energy: -0.229
local terms energy: -71.190911
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -10.711
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -192.797505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.271255 (E_RNA)
where:
Base-Base interactions energy: -129.548
where: short stacking energy: -52.561
Base-Backbone interact. energy: -0.361
local terms energy: -63.362010
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -9.514
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -13.718
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -173.410658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.614333 (E_RNA)
where:
Base-Base interactions energy: -118.091
where: short stacking energy: -41.119
Base-Backbone interact. energy: -0.221
local terms energy: -56.302197
where:
bonds (distance) C4'-P energy: -10.062
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -11.201
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -12.268
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -175.434826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.434826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.819229 (E_RNA)
where:
Base-Base interactions energy: -120.802
where: short stacking energy: -53.422
Base-Backbone interact. energy: -0.335
local terms energy: -57.682804
where:
bonds (distance) C4'-P energy: -10.999
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -14.219
flat angles P-C4'-P energy: -1.228
tors. eta vs tors. theta energy: -11.868
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -103.344777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.344777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.646963 (E_RNA)
where:
Base-Base interactions energy: -64.331
where: short stacking energy: -21.637
Base-Backbone interact. energy: -1.177
local terms energy: -47.139700
where:
bonds (distance) C4'-P energy: -12.434
bonds (distance) P-C4' energy: -9.145
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -3.431
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: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -251.102856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.102856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.166930 (E_RNA)
where:
Base-Base interactions energy: -158.367
where: short stacking energy: -70.226
Base-Backbone interact. energy: -0.001
local terms energy: -92.798366
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -23.426
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: -229.613018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.640120 (E_RNA)
where:
Base-Base interactions energy: -149.247
where: short stacking energy: -60.742
Base-Backbone interact. energy: -0.527
local terms energy: -79.867016
where:
bonds (distance) C4'-P energy: -16.956
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -17.946
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -200.234081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.234081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.205615 (E_RNA)
where:
Base-Base interactions energy: -132.128
where: short stacking energy: -47.904
Base-Backbone interact. energy: -0.640
local terms energy: -68.682909
where:
bonds (distance) C4'-P energy: -18.582
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -17.722
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -203.549580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.967437 (E_RNA)
where:
Base-Base interactions energy: -135.215
where: short stacking energy: -53.130
Base-Backbone interact. energy: -0.489
local terms energy: -69.264060
where:
bonds (distance) C4'-P energy: -12.949
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -15.984
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -14.725
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -180.143461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.143461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.992036 (E_RNA)
where:
Base-Base interactions energy: -115.849
where: short stacking energy: -46.957
Base-Backbone interact. energy: -0.126
local terms energy: -66.539293
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -11.683
flat angles C4'-P-C4' energy: -15.346
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -12.541
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -177.864942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.986472 (E_RNA)
where:
Base-Base interactions energy: -121.218
where: short stacking energy: -45.184
Base-Backbone interact. energy: -0.195
local terms energy: -59.573384
where:
bonds (distance) C4'-P energy: -11.197
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -9.655
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -8.652
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -162.029327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.922574 (E_RNA)
where:
Base-Base interactions energy: -106.629
where: short stacking energy: -40.186
Base-Backbone interact. energy: -1.476
local terms energy: -55.817079
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -14.617
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -4.247
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -98.338317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.338317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.803473 (E_RNA)
where:
Base-Base interactions energy: -60.454
where: short stacking energy: -20.878
Base-Backbone interact. energy: -0.432
local terms energy: -43.917503
where:
bonds (distance) C4'-P energy: -11.317
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -16.199
flat angles P-C4'-P energy: -4.133
tors. eta vs tors. theta energy: 1.532
Dist. restrs. and SS energy: 6.465 (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: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -245.905965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.905965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.232539 (E_RNA)
where:
Base-Base interactions energy: -163.597
where: short stacking energy: -69.855
Base-Backbone interact. energy: -0.542
local terms energy: -82.092670
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -12.654
flat angles C4'-P-C4' energy: -20.174
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -18.874
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: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -241.229854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.229854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.603110 (E_RNA)
where:
Base-Base interactions energy: -150.679
where: short stacking energy: -67.092
Base-Backbone interact. energy: -0.004
local terms energy: -90.920721
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -22.325
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: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -191.071006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.071006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.630099 (E_RNA)
where:
Base-Base interactions energy: -125.616
where: short stacking energy: -48.887
Base-Backbone interact. energy: 0.021
local terms energy: -67.035035
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -7.618
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -207.633595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.650763 (E_RNA)
where:
Base-Base interactions energy: -138.310
where: short stacking energy: -55.842
Base-Backbone interact. energy: -0.670
local terms energy: -68.670485
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -7.836
tors. eta vs tors. theta energy: -13.890
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: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -190.798130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.798130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.952594 (E_RNA)
where:
Base-Base interactions energy: -128.814
where: short stacking energy: -43.997
Base-Backbone interact. energy: -0.195
local terms energy: -63.467159
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -11.908
flat angles C4'-P-C4' energy: -11.292
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -13.435
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -180.015030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.015030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.520120 (E_RNA)
where:
Base-Base interactions energy: -115.189
where: short stacking energy: -44.944
Base-Backbone interact. energy: 0.030
local terms energy: -65.360427
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -14.615
flat angles C4'-P-C4' energy: -13.232
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -10.543
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: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -175.144683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.408881 (E_RNA)
where:
Base-Base interactions energy: -118.165
where: short stacking energy: -44.325
Base-Backbone interact. energy: 4.928
local terms energy: -62.171945
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -12.442
flat angles C4'-P-C4' energy: -10.802
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -10.528
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -75.855835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.243078 (E_RNA)
where:
Base-Base interactions energy: -52.439
where: short stacking energy: -19.478
Base-Backbone interact. energy: -1.587
local terms energy: -34.910547
where:
bonds (distance) C4'-P energy: -9.114
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -10.031
flat angles P-C4'-P energy: -5.914
tors. eta vs tors. theta energy: 4.720
Dist. restrs. and SS energy: 12.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -245.166020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.477310 (E_RNA)
where:
Base-Base interactions energy: -165.993
where: short stacking energy: -73.952
Base-Backbone interact. energy: -0.378
local terms energy: -79.106399
where:
bonds (distance) C4'-P energy: -15.695
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -17.663
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: -17.933
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -247.393634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.956456 (E_RNA)
where:
Base-Base interactions energy: -168.646
where: short stacking energy: -77.946
Base-Backbone interact. energy: -0.006
local terms energy: -79.304056
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -13.047
flat angles C4'-P-C4' energy: -11.744
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -26.103
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: 4
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -206.801644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.801644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.150087 (E_RNA)
where:
Base-Base interactions energy: -137.966
where: short stacking energy: -58.750
Base-Backbone interact. energy: -0.573
local terms energy: -68.611409
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -6.545
tors. eta vs tors. theta energy: -14.371
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -207.843858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.843858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.295601 (E_RNA)
where:
Base-Base interactions energy: -142.340
where: short stacking energy: -54.921
Base-Backbone interact. energy: -0.870
local terms energy: -65.085771
where:
bonds (distance) C4'-P energy: -11.090
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -13.351
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: -16.416
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: 5
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -200.062830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.196869 (E_RNA)
where:
Base-Base interactions energy: -130.733
where: short stacking energy: -52.495
Base-Backbone interact. energy: -0.322
local terms energy: -71.933777
where:
bonds (distance) C4'-P energy: -14.772
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -12.142
tors. eta vs tors. theta energy: -12.336
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -178.116826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.773784 (E_RNA)
where:
Base-Base interactions energy: -117.846
where: short stacking energy: -33.715
Base-Backbone interact. energy: -0.228
local terms energy: -62.699529
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -12.901
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -5.867
Dist. restrs. and SS energy: 2.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -173.965431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.465371 (E_RNA)
where:
Base-Base interactions energy: -110.867
where: short stacking energy: -39.857
Base-Backbone interact. energy: -0.917
local terms energy: -63.681397
where:
bonds (distance) C4'-P energy: -9.436
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -67.238945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.238945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.282949 (E_RNA)
where:
Base-Base interactions energy: -38.012
where: short stacking energy: -9.668
Base-Backbone interact. energy: 0.229
local terms energy: -46.500061
where:
bonds (distance) C4'-P energy: -11.536
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -10.164
flat angles P-C4'-P energy: -7.037
tors. eta vs tors. theta energy: 1.778
Dist. restrs. and SS energy: 17.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -270.093738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.093738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.150076 (E_RNA)
where:
Base-Base interactions energy: -182.553
where: short stacking energy: -85.228
Base-Backbone interact. energy: -0.001
local terms energy: -87.596289
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -26.225
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -240.676463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.066245 (E_RNA)
where:
Base-Base interactions energy: -156.512
where: short stacking energy: -71.354
Base-Backbone interact. energy: -0.571
local terms energy: -83.983167
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -15.361
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -18.186
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -230.294994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.294994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.380320 (E_RNA)
where:
Base-Base interactions energy: -152.735
where: short stacking energy: -68.882
Base-Backbone interact. energy: 2.186
local terms energy: -79.831380
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -15.702
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -18.794
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -201.667705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.667705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.772996 (E_RNA)
where:
Base-Base interactions energy: -136.083
where: short stacking energy: -53.334
Base-Backbone interact. energy: -0.086
local terms energy: -65.604586
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -13.235
flat angles C4'-P-C4' energy: -9.681
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -11.984
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: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -182.214401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.236269 (E_RNA)
where:
Base-Base interactions energy: -121.000
where: short stacking energy: -42.864
Base-Backbone interact. energy: -0.284
local terms energy: -61.952790
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -15.140
flat angles P-C4'-P energy: -5.590
tors. eta vs tors. theta energy: -9.291
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: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -180.178315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.178315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.634300 (E_RNA)
where:
Base-Base interactions energy: -114.933
where: short stacking energy: -40.404
Base-Backbone interact. energy: -0.135
local terms energy: -66.566916
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -14.695
flat angles C4'-P-C4' energy: -13.275
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -12.235
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -165.636930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.636930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.244869 (E_RNA)
where:
Base-Base interactions energy: -102.287
where: short stacking energy: -42.122
Base-Backbone interact. energy: -0.829
local terms energy: -63.128965
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -12.662
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -11.413
tors. eta vs tors. theta energy: -11.519
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -108.751415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.909764 (E_RNA)
where:
Base-Base interactions energy: -66.179
where: short stacking energy: -31.491
Base-Backbone interact. energy: -0.193
local terms energy: -53.786080
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -8.164
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: -5.804
Dist. restrs. and SS energy: 10.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -272.840180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.857900 (E_RNA)
where:
Base-Base interactions energy: -178.788
where: short stacking energy: -87.490
Base-Backbone interact. energy: -0.018
local terms energy: -94.051645
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -27.454
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: 2, replica: 8
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -234.420778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.420778 (E_RNA)
where:
Base-Base interactions energy: -153.841
where: short stacking energy: -67.298
Base-Backbone interact. energy: -0.109
local terms energy: -80.471119
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -18.000
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: 4
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -220.508066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.508066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.679175 (E_RNA)
where:
Base-Base interactions energy: -146.938
where: short stacking energy: -65.444
Base-Backbone interact. energy: -0.400
local terms energy: -73.341642
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -12.916
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -16.973
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: 91
Temperature: 1.092857
Total energy: -195.595702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.652832 (E_RNA)
where:
Base-Base interactions energy: -132.195
where: short stacking energy: -49.571
Base-Backbone interact. energy: 1.399
local terms energy: -64.856752
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -11.288
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -12.755
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: 2
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -198.618776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.618776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.168691 (E_RNA)
where:
Base-Base interactions energy: -126.388
where: short stacking energy: -48.381
Base-Backbone interact. energy: 2.119
local terms energy: -74.899795
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -11.678
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: 5
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -179.719917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.719917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.861163 (E_RNA)
where:
Base-Base interactions energy: -128.953
where: short stacking energy: -48.958
Base-Backbone interact. energy: -0.598
local terms energy: -50.311009
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -7.614
flat angles C4'-P-C4' energy: -9.226
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: -9.543
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -148.325920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.325920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.569467 (E_RNA)
where:
Base-Base interactions energy: -92.340
where: short stacking energy: -40.726
Base-Backbone interact. energy: -1.305
local terms energy: -63.924149
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -12.724
flat angles P-C4'-P energy: -6.771
tors. eta vs tors. theta energy: -9.392
Dist. restrs. and SS energy: 9.244 (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: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -115.498588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.717898 (E_RNA)
where:
Base-Base interactions energy: -68.106
where: short stacking energy: -30.353
Base-Backbone interact. energy: -0.246
local terms energy: -58.228412
where:
bonds (distance) C4'-P energy: -12.675
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -7.030
Dist. restrs. and SS energy: 10.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -278.117009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.117009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.533952 (E_RNA)
where:
Base-Base interactions energy: -183.139
where: short stacking energy: -88.404
Base-Backbone interact. energy: -0.001
local terms energy: -95.394262
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -17.068
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -27.606
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -234.505902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.505902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.572930 (E_RNA)
where:
Base-Base interactions energy: -156.013
where: short stacking energy: -68.445
Base-Backbone interact. energy: -0.417
local terms energy: -78.143063
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -15.561
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -16.623
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: 6
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -194.990250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.990250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.110172 (E_RNA)
where:
Base-Base interactions energy: -128.692
where: short stacking energy: -50.283
Base-Backbone interact. energy: -0.054
local terms energy: -67.364183
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -13.635
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -14.032
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -213.538951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.538951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.652893 (E_RNA)
where:
Base-Base interactions energy: -138.267
where: short stacking energy: -59.085
Base-Backbone interact. energy: -0.658
local terms energy: -74.727641
where:
bonds (distance) C4'-P energy: -10.944
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.437
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -17.144
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: 2
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -199.551376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.551376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.965613 (E_RNA)
where:
Base-Base interactions energy: -132.838
where: short stacking energy: -53.052
Base-Backbone interact. energy: -0.698
local terms energy: -66.429999
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -4.755
tors. eta vs tors. theta energy: -10.371
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: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -179.252276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.433825 (E_RNA)
where:
Base-Base interactions energy: -123.503
where: short stacking energy: -45.757
Base-Backbone interact. energy: -0.541
local terms energy: -58.436433
where:
bonds (distance) C4'-P energy: -10.419
bonds (distance) P-C4' energy: -13.488
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: -11.611
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -118.842314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.842314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.320106 (E_RNA)
where:
Base-Base interactions energy: -76.731
where: short stacking energy: -32.574
Base-Backbone interact. energy: -0.403
local terms energy: -50.186481
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -14.923
flat angles C4'-P-C4' energy: -11.673
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: -3.142
Dist. restrs. and SS energy: 8.478 (S_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: 92
Temperature: 1.350000
Total energy: -106.264440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.362118 (E_RNA)
where:
Base-Base interactions energy: -74.496
where: short stacking energy: -26.331
Base-Backbone interact. energy: -0.125
local terms energy: -36.339412
where:
bonds (distance) C4'-P energy: -7.598
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -6.017
flat angles P-C4'-P energy: -4.339
tors. eta vs tors. theta energy: -5.086
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -274.529151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.357844 (E_RNA)
where:
Base-Base interactions energy: -183.540
where: short stacking energy: -87.576
Base-Backbone interact. energy: -0.002
local terms energy: -91.816610
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -26.063
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: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -230.189487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.189487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.190536 (E_RNA)
where:
Base-Base interactions energy: -154.335
where: short stacking energy: -68.093
Base-Backbone interact. energy: 0.047
local terms energy: -76.004766
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -13.938
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -18.680
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -196.418409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.418409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.508877 (E_RNA)
where:
Base-Base interactions energy: -135.272
where: short stacking energy: -58.395
Base-Backbone interact. energy: 2.086
local terms energy: -65.322647
where:
bonds (distance) C4'-P energy: -13.570
bonds (distance) P-C4' energy: -15.450
flat angles C4'-P-C4' energy: -12.445
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -13.016
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -210.650834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.650834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.531844 (E_RNA)
where:
Base-Base interactions energy: -145.298
where: short stacking energy: -63.160
Base-Backbone interact. energy: -0.698
local terms energy: -65.535612
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -13.232
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -14.284
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -212.477585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.477585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.692415 (E_RNA)
where:
Base-Base interactions energy: -146.081
where: short stacking energy: -62.392
Base-Backbone interact. energy: -0.486
local terms energy: -66.125510
where:
bonds (distance) C4'-P energy: -10.990
bonds (distance) P-C4' energy: -15.963
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -13.215
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: 6, replica: 5
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -183.340294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.340294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.899588 (E_RNA)
where:
Base-Base interactions energy: -112.850
where: short stacking energy: -40.556
Base-Backbone interact. energy: -0.542
local terms energy: -73.377962
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -18.601
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: -11.598
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -143.723816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.723816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.174807 (E_RNA)
where:
Base-Base interactions energy: -83.821
where: short stacking energy: -30.004
Base-Backbone interact. energy: -2.223
local terms energy: -61.131057
where:
bonds (distance) C4'-P energy: -14.287
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -0.720
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -129.322739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.322739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.807393 (E_RNA)
where:
Base-Base interactions energy: -77.545
where: short stacking energy: -31.804
Base-Backbone interact. energy: 0.720
local terms energy: -59.982475
where:
bonds (distance) C4'-P energy: -11.122
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -16.156
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -5.562
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -272.657607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.681591 (E_RNA)
where:
Base-Base interactions energy: -180.489
where: short stacking energy: -87.603
Base-Backbone interact. energy: 0.375
local terms energy: -92.567828
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -19.607
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -27.837
Dist. restrs. and SS energy: 0.024 (S_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: -220.505619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.505619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.231636 (E_RNA)
where:
Base-Base interactions energy: -151.296
where: short stacking energy: -64.317
Base-Backbone interact. energy: -0.304
local terms energy: -69.630819
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -9.902
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -16.824
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -210.292746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.292746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.592686 (E_RNA)
where:
Base-Base interactions energy: -145.204
where: short stacking energy: -60.014
Base-Backbone interact. energy: -0.652
local terms energy: -64.736617
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -15.559
flat angles C4'-P-C4' energy: -11.862
flat angles P-C4'-P energy: -7.767
tors. eta vs tors. theta energy: -11.885
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: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -201.643837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.216511 (E_RNA)
where:
Base-Base interactions energy: -133.210
where: short stacking energy: -53.344
Base-Backbone interact. energy: -0.015
local terms energy: -69.991600
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -8.564
tors. eta vs tors. theta energy: -12.544
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -210.393811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.393811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.663113 (E_RNA)
where:
Base-Base interactions energy: -145.558
where: short stacking energy: -55.921
Base-Backbone interact. energy: -0.510
local terms energy: -64.595429
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -10.478
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -14.440
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: 6, replica: 5
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -174.208277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.599232 (E_RNA)
where:
Base-Base interactions energy: -119.161
where: short stacking energy: -41.236
Base-Backbone interact. energy: 0.013
local terms energy: -56.451001
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -3.912
flat angles P-C4'-P energy: -4.355
tors. eta vs tors. theta energy: -12.295
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -152.324874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.324874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.942018 (E_RNA)
where:
Base-Base interactions energy: -94.786
where: short stacking energy: -43.133
Base-Backbone interact. energy: -0.384
local terms energy: -60.771543
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -16.056
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -8.102
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -132.272109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.272109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.580326 (E_RNA)
where:
Base-Base interactions energy: -89.885
where: short stacking energy: -27.732
Base-Backbone interact. energy: -0.153
local terms energy: -47.266047
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -13.921
flat angles C4'-P-C4' energy: -9.307
flat angles P-C4'-P energy: 0.157
tors. eta vs tors. theta energy: -6.105
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -267.522473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.522473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.567420 (E_RNA)
where:
Base-Base interactions energy: -180.280
where: short stacking energy: -82.784
Base-Backbone interact. energy: -0.005
local terms energy: -87.282973
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -12.409
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -27.024
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: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -230.248284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.248284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.415704 (E_RNA)
where:
Base-Base interactions energy: -155.187
where: short stacking energy: -63.366
Base-Backbone interact. energy: 1.342
local terms energy: -76.721052
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -10.887
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -14.028
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -228.556486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.556486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.203901 (E_RNA)
where:
Base-Base interactions energy: -148.361
where: short stacking energy: -64.492
Base-Backbone interact. energy: -0.824
local terms energy: -80.017925
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -16.578
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -198.484362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.484362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.824684 (E_RNA)
where:
Base-Base interactions energy: -124.509
where: short stacking energy: -42.820
Base-Backbone interact. energy: -0.477
local terms energy: -73.838323
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -10.653
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: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -200.280235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.280235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.403348 (E_RNA)
where:
Base-Base interactions energy: -133.979
where: short stacking energy: -56.887
Base-Backbone interact. energy: -0.082
local terms energy: -66.342332
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -13.436
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: 5
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -189.384713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.384713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.822341 (E_RNA)
where:
Base-Base interactions energy: -123.407
where: short stacking energy: -50.570
Base-Backbone interact. energy: -0.692
local terms energy: -65.723799
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -12.769
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -4.349
tors. eta vs tors. theta energy: -16.977
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -139.772866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.772866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.273176 (E_RNA)
where:
Base-Base interactions energy: -92.338
where: short stacking energy: -31.389
Base-Backbone interact. energy: -0.359
local terms energy: -49.575902
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -13.454
flat angles C4'-P-C4' energy: -11.461
flat angles P-C4'-P energy: -3.731
tors. eta vs tors. theta energy: -5.662
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -155.368668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.368668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.002902 (E_RNA)
where:
Base-Base interactions energy: -103.114
where: short stacking energy: -37.763
Base-Backbone interact. energy: -0.049
local terms energy: -56.839833
where:
bonds (distance) C4'-P energy: -13.755
bonds (distance) P-C4' energy: -9.323
flat angles C4'-P-C4' energy: -12.745
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -11.684
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -277.500769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.500769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.568673 (E_RNA)
where:
Base-Base interactions energy: -188.676
where: short stacking energy: -89.866
Base-Backbone interact. energy: -0.001
local terms energy: -88.891577
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -13.987
flat angles C4'-P-C4' energy: -17.693
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -27.135
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: 8
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -234.110033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.110033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.419282 (E_RNA)
where:
Base-Base interactions energy: -158.188
where: short stacking energy: -72.361
Base-Backbone interact. energy: -0.019
local terms energy: -76.211735
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -18.112
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -216.754598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.203444 (E_RNA)
where:
Base-Base interactions energy: -148.559
where: short stacking energy: -66.839
Base-Backbone interact. energy: -0.398
local terms energy: -68.246489
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -12.477
flat angles C4'-P-C4' energy: -15.661
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -13.292
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: 4
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -196.468192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.468192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.511234 (E_RNA)
where:
Base-Base interactions energy: -139.854
where: short stacking energy: -54.735
Base-Backbone interact. energy: 0.035
local terms energy: -56.691595
where:
bonds (distance) C4'-P energy: -10.769
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -9.202
flat angles P-C4'-P energy: -10.688
tors. eta vs tors. theta energy: -10.650
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: 6
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -209.387340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.387340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.467048 (E_RNA)
where:
Base-Base interactions energy: -146.164
where: short stacking energy: -55.634
Base-Backbone interact. energy: -0.087
local terms energy: -63.215589
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -13.841
flat angles C4'-P-C4' energy: -11.784
flat angles P-C4'-P energy: -8.053
tors. eta vs tors. theta energy: -14.458
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: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -197.447936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.753004 (E_RNA)
where:
Base-Base interactions energy: -136.619
where: short stacking energy: -54.754
Base-Backbone interact. energy: 0.164
local terms energy: -61.726968
where:
bonds (distance) C4'-P energy: -8.477
bonds (distance) P-C4' energy: -10.583
flat angles C4'-P-C4' energy: -14.205
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -13.865
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -147.429582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.429582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.577657 (E_RNA)
where:
Base-Base interactions energy: -92.465
where: short stacking energy: -33.011
Base-Backbone interact. energy: 2.125
local terms energy: -60.310679
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -7.619
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -151.115237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.115237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.571251 (E_RNA)
where:
Base-Base interactions energy: -103.497
where: short stacking energy: -39.412
Base-Backbone interact. energy: 0.709
local terms energy: -49.783209
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -12.687
flat angles C4'-P-C4' energy: -8.946
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -6.992
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -277.158375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.293144 (E_RNA)
where:
Base-Base interactions energy: -181.480
where: short stacking energy: -87.974
Base-Backbone interact. energy: -0.001
local terms energy: -95.812445
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -24.818
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: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -238.468156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.468156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.485921 (E_RNA)
where:
Base-Base interactions energy: -159.752
where: short stacking energy: -70.909
Base-Backbone interact. energy: -0.447
local terms energy: -78.798181
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -7.609
tors. eta vs tors. theta energy: -19.751
Dist. restrs. and SS energy: 0.018 (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: 2
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -224.631070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.962484 (E_RNA)
where:
Base-Base interactions energy: -151.764
where: short stacking energy: -62.492
Base-Backbone interact. energy: 0.001
local terms energy: -73.199530
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -9.845
tors. eta vs tors. theta energy: -13.784
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -227.443234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.443234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.653818 (E_RNA)
where:
Base-Base interactions energy: -144.705
where: short stacking energy: -62.823
Base-Backbone interact. energy: -0.106
local terms energy: -82.842173
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -16.289
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -22.772
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: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -210.664267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.006752 (E_RNA)
where:
Base-Base interactions energy: -139.605
where: short stacking energy: -58.096
Base-Backbone interact. energy: -0.415
local terms energy: -70.987530
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -11.197
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -185.658473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.371686 (E_RNA)
where:
Base-Base interactions energy: -129.886
where: short stacking energy: -52.786
Base-Backbone interact. energy: -0.470
local terms energy: -56.428487
where:
bonds (distance) C4'-P energy: -10.961
bonds (distance) P-C4' energy: -12.528
flat angles C4'-P-C4' energy: -14.140
flat angles P-C4'-P energy: -9.353
tors. eta vs tors. theta energy: -9.447
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -133.844399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.213495 (E_RNA)
where:
Base-Base interactions energy: -87.323
where: short stacking energy: -25.282
Base-Backbone interact. energy: -0.261
local terms energy: -52.628830
where:
bonds (distance) C4'-P energy: -7.739
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -9.343
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -6.298
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -145.652856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.354622 (E_RNA)
where:
Base-Base interactions energy: -95.458
where: short stacking energy: -30.876
Base-Backbone interact. energy: 2.125
local terms energy: -54.021538
where:
bonds (distance) C4'-P energy: -8.920
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -10.745
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -6.724
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -281.419345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.419345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.437589 (E_RNA)
where:
Base-Base interactions energy: -191.147
where: short stacking energy: -90.975
Base-Backbone interact. energy: -0.000
local terms energy: -90.290024
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -14.775
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -25.446
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: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -228.559783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.313385 (E_RNA)
where:
Base-Base interactions energy: -150.634
where: short stacking energy: -71.740
Base-Backbone interact. energy: -0.439
local terms energy: -78.240703
where:
bonds (distance) C4'-P energy: -13.540
bonds (distance) P-C4' energy: -15.915
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -19.406
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: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -237.604522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.860554 (E_RNA)
where:
Base-Base interactions energy: -155.263
where: short stacking energy: -66.270
Base-Backbone interact. energy: -0.241
local terms energy: -82.357294
where:
bonds (distance) C4'-P energy: -14.687
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -17.459
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -22.227
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: 4, replica: 2
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -211.613840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.613840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.798123 (E_RNA)
where:
Base-Base interactions energy: -139.015
where: short stacking energy: -51.781
Base-Backbone interact. energy: -0.289
local terms energy: -72.493281
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -12.453
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -11.640
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: 4
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -204.909441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.192135 (E_RNA)
where:
Base-Base interactions energy: -147.112
where: short stacking energy: -54.938
Base-Backbone interact. energy: -0.516
local terms energy: -57.564345
where:
bonds (distance) C4'-P energy: -7.554
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -12.573
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: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -193.613365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.613365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.946064 (E_RNA)
where:
Base-Base interactions energy: -125.121
where: short stacking energy: -48.647
Base-Backbone interact. energy: -0.341
local terms energy: -69.489103
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -16.106
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -165.568111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.568111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.831424 (E_RNA)
where:
Base-Base interactions energy: -106.328
where: short stacking energy: -39.462
Base-Backbone interact. energy: -0.744
local terms energy: -59.759348
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -7.271
tors. eta vs tors. theta energy: -5.871
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: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -148.654533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.654533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.288920 (E_RNA)
where:
Base-Base interactions energy: -105.956
where: short stacking energy: -32.442
Base-Backbone interact. energy: 3.408
local terms energy: -50.740518
where:
bonds (distance) C4'-P energy: -11.369
bonds (distance) P-C4' energy: -11.110
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -4.217
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -273.166884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.183554 (E_RNA)
where:
Base-Base interactions energy: -181.757
where: short stacking energy: -89.367
Base-Backbone interact. energy: -0.000
local terms energy: -91.426391
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -18.295
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -25.791
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: 8
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -230.760350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.084404 (E_RNA)
where:
Base-Base interactions energy: -157.851
where: short stacking energy: -66.438
Base-Backbone interact. energy: -0.303
local terms energy: -74.247462
where:
bonds (distance) C4'-P energy: -16.296
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -12.091
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -13.749
Dist. restrs. and SS energy: 0.324 (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: 6
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -237.656490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.736255 (E_RNA)
where:
Base-Base interactions energy: -154.607
where: short stacking energy: -67.510
Base-Backbone interact. energy: -0.044
local terms energy: -83.085264
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -19.337
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: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -217.085431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.285781 (E_RNA)
where:
Base-Base interactions energy: -148.372
where: short stacking energy: -60.308
Base-Backbone interact. energy: -0.264
local terms energy: -68.649626
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -9.130
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -15.561
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -202.782501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.782501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.144821 (E_RNA)
where:
Base-Base interactions energy: -133.134
where: short stacking energy: -52.533
Base-Backbone interact. energy: -0.270
local terms energy: -69.740879
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -8.570
tors. eta vs tors. theta energy: -12.937
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: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -173.400517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.400517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.166055 (E_RNA)
where:
Base-Base interactions energy: -106.720
where: short stacking energy: -45.291
Base-Backbone interact. energy: -0.254
local terms energy: -71.191794
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -13.349
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -12.260
Dist. restrs. and SS energy: 4.766 (S_DIST_RNA)
chem. 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: -183.394535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.394535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.279715 (E_RNA)
where:
Base-Base interactions energy: -112.984
where: short stacking energy: -41.795
Base-Backbone interact. energy: -0.957
local terms energy: -70.753571
where:
bonds (distance) C4'-P energy: -11.485
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -12.904
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -139.963601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.786331 (E_RNA)
where:
Base-Base interactions energy: -97.872
where: short stacking energy: -37.314
Base-Backbone interact. energy: -0.041
local terms energy: -48.873559
where:
bonds (distance) C4'-P energy: -5.698
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -8.857
tors. eta vs tors. theta energy: -5.037
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -267.391657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.564625 (E_RNA)
where:
Base-Base interactions energy: -178.616
where: short stacking energy: -85.838
Base-Backbone interact. energy: -0.052
local terms energy: -88.896189
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -17.460
flat angles C4'-P-C4' energy: -20.284
flat angles P-C4'-P energy: -9.759
tors. eta vs tors. theta energy: -24.756
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -233.831044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.831044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.027234 (E_RNA)
where:
Base-Base interactions energy: -155.928
where: short stacking energy: -67.030
Base-Backbone interact. energy: -0.500
local terms energy: -77.598635
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -13.244
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -17.644
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: 6
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -220.543666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.543666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.597294 (E_RNA)
where:
Base-Base interactions energy: -145.628
where: short stacking energy: -59.235
Base-Backbone interact. energy: 0.905
local terms energy: -75.874000
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -16.018
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: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -207.456885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.456885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.597322 (E_RNA)
where:
Base-Base interactions energy: -140.143
where: short stacking energy: -61.593
Base-Backbone interact. energy: -0.278
local terms energy: -67.176034
where:
bonds (distance) C4'-P energy: -14.718
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -16.597
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: 2
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -206.022031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.022031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.283722 (E_RNA)
where:
Base-Base interactions energy: -140.071
where: short stacking energy: -58.707
Base-Backbone interact. energy: 0.158
local terms energy: -66.370331
where:
bonds (distance) C4'-P energy: -9.943
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -15.884
flat angles P-C4'-P energy: -9.315
tors. eta vs tors. theta energy: -14.954
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: 7
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -169.784633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.784633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.230604 (E_RNA)
where:
Base-Base interactions energy: -112.067
where: short stacking energy: -36.621
Base-Backbone interact. energy: -0.650
local terms energy: -60.514119
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -8.817
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -11.105
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -183.521478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.521478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.706588 (E_RNA)
where:
Base-Base interactions energy: -126.817
where: short stacking energy: -48.985
Base-Backbone interact. energy: -0.398
local terms energy: -56.490962
where:
bonds (distance) C4'-P energy: -11.539
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -7.555
tors. eta vs tors. theta energy: -8.992
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: 8, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -127.392254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.392254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.867137 (E_RNA)
where:
Base-Base interactions energy: -74.995
where: short stacking energy: -19.120
Base-Backbone interact. energy: -0.273
local terms energy: -57.766558
where:
bonds (distance) C4'-P energy: -14.356
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -8.646
tors. eta vs tors. theta energy: -5.117
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -271.044645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.044645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.114711 (E_RNA)
where:
Base-Base interactions energy: -177.103
where: short stacking energy: -81.999
Base-Backbone interact. energy: -0.004
local terms energy: -94.007347
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -18.499
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -26.841
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: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -236.144856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.349294 (E_RNA)
where:
Base-Base interactions energy: -155.051
where: short stacking energy: -66.966
Base-Backbone interact. energy: -0.230
local terms energy: -81.254106
where:
bonds (distance) C4'-P energy: -17.496
bonds (distance) P-C4' energy: -13.038
flat angles C4'-P-C4' energy: -19.754
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -20.538
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -221.265788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.265788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.688005 (E_RNA)
where:
Base-Base interactions energy: -146.081
where: short stacking energy: -62.879
Base-Backbone interact. energy: -0.474
local terms energy: -75.132990
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -16.297
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: 2
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -220.846156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.846156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.621518 (E_RNA)
where:
Base-Base interactions energy: -139.622
where: short stacking energy: -56.379
Base-Backbone interact. energy: -0.669
local terms energy: -81.330049
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -14.456
flat angles C4'-P-C4' energy: -19.997
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -15.033
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -203.235654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.235654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.418737 (E_RNA)
where:
Base-Base interactions energy: -131.661
where: short stacking energy: -47.322
Base-Backbone interact. energy: 0.476
local terms energy: -72.233626
where:
bonds (distance) C4'-P energy: -16.351
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -19.054
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -14.402
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -176.737649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.737649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.491423 (E_RNA)
where:
Base-Base interactions energy: -109.735
where: short stacking energy: -41.436
Base-Backbone interact. energy: -0.531
local terms energy: -70.271898
where:
bonds (distance) C4'-P energy: -17.640
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -11.009
Dist. restrs. and SS energy: 1.754 (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: 7
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -167.617123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.617123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.524538 (E_RNA)
where:
Base-Base interactions energy: -106.874
where: short stacking energy: -37.099
Base-Backbone interact. energy: -0.573
local terms energy: -63.077790
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -13.649
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -6.426
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -122.593428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.741062 (E_RNA)
where:
Base-Base interactions energy: -84.047
where: short stacking energy: -37.443
Base-Backbone interact. energy: -0.043
local terms energy: -46.650741
where:
bonds (distance) C4'-P energy: -12.086
bonds (distance) P-C4' energy: -14.105
flat angles C4'-P-C4' energy: -8.337
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -8.044
Dist. restrs. and SS energy: 8.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -271.375249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.454512 (E_RNA)
where:
Base-Base interactions energy: -183.316
where: short stacking energy: -88.269
Base-Backbone interact. energy: -0.022
local terms energy: -88.116900
where:
bonds (distance) C4'-P energy: -11.031
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -27.094
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: 6
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -229.384601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.384601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.091418 (E_RNA)
where:
Base-Base interactions energy: -155.718
where: short stacking energy: -59.947
Base-Backbone interact. energy: -0.132
local terms energy: -74.241393
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -11.714
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -17.020
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: 8
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -214.425228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.425228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.749804 (E_RNA)
where:
Base-Base interactions energy: -142.146
where: short stacking energy: -56.198
Base-Backbone interact. energy: -0.262
local terms energy: -72.342262
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -7.957
tors. eta vs tors. theta energy: -16.455
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: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -204.862035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.863284 (E_RNA)
where:
Base-Base interactions energy: -145.662
where: short stacking energy: -65.278
Base-Backbone interact. energy: -0.642
local terms energy: -58.663574
where:
bonds (distance) C4'-P energy: -10.520
bonds (distance) P-C4' energy: -12.281
flat angles C4'-P-C4' energy: -12.709
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -14.207
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -194.487990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.487990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.026355 (E_RNA)
where:
Base-Base interactions energy: -126.563
where: short stacking energy: -43.148
Base-Backbone interact. energy: -0.289
local terms energy: -69.427333
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -12.676
flat angles C4'-P-C4' energy: -15.846
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -9.716
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -187.363297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.363297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.052149 (E_RNA)
where:
Base-Base interactions energy: -122.172
where: short stacking energy: -51.635
Base-Backbone interact. energy: -0.306
local terms energy: -65.573705
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -11.081
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -12.119
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -176.802526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.802526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.534700 (E_RNA)
where:
Base-Base interactions energy: -123.833
where: short stacking energy: -36.364
Base-Backbone interact. energy: -0.767
local terms energy: -52.934381
where:
bonds (distance) C4'-P energy: -12.158
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -12.946
flat angles P-C4'-P energy: -6.304
tors. eta vs tors. theta energy: -5.950
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: 8, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -130.015185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.005813 (E_RNA)
where:
Base-Base interactions energy: -81.226
where: short stacking energy: -26.414
Base-Backbone interact. energy: -0.397
local terms energy: -49.382637
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -5.289
tors. eta vs tors. theta energy: -2.050
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -274.881773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.881773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.111584 (E_RNA)
where:
Base-Base interactions energy: -180.673
where: short stacking energy: -84.469
Base-Backbone interact. energy: -0.000
local terms energy: -94.438114
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -27.036
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: 2, replica: 6
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -234.665239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.665239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.109388 (E_RNA)
where:
Base-Base interactions energy: -158.608
where: short stacking energy: -71.326
Base-Backbone interact. energy: -0.062
local terms energy: -76.438945
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -8.464
tors. eta vs tors. theta energy: -19.035
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: 8
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -198.665079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.147329 (E_RNA)
where:
Base-Base interactions energy: -131.810
where: short stacking energy: -52.026
Base-Backbone interact. energy: -0.137
local terms energy: -69.483684
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -17.093
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -11.210
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -207.695108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.812111 (E_RNA)
where:
Base-Base interactions energy: -139.481
where: short stacking energy: -58.400
Base-Backbone interact. energy: -0.704
local terms energy: -67.626993
where:
bonds (distance) C4'-P energy: -8.435
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -14.323
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: 5, replica: 5
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -199.754498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.309525 (E_RNA)
where:
Base-Base interactions energy: -136.388
where: short stacking energy: -62.628
Base-Backbone interact. energy: -0.453
local terms energy: -63.469055
where:
bonds (distance) C4'-P energy: -12.464
bonds (distance) P-C4' energy: -12.832
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -6.640
tors. eta vs tors. theta energy: -13.635
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: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -187.471703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.471703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.839239 (E_RNA)
where:
Base-Base interactions energy: -132.100
where: short stacking energy: -49.312
Base-Backbone interact. energy: -0.142
local terms energy: -55.597139
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -8.726
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -10.569
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -182.398333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.119689 (E_RNA)
where:
Base-Base interactions energy: -114.337
where: short stacking energy: -47.382
Base-Backbone interact. energy: -0.138
local terms energy: -70.771458
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -15.981
flat angles C4'-P-C4' energy: -13.596
flat angles P-C4'-P energy: -12.256
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -148.574216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.574216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.114913 (E_RNA)
where:
Base-Base interactions energy: -88.859
where: short stacking energy: -35.966
Base-Backbone interact. energy: -0.113
local terms energy: -64.234458
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -9.466
flat angles C4'-P-C4' energy: -15.834
flat angles P-C4'-P energy: -10.073
tors. eta vs tors. theta energy: -11.647
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -280.701470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.701470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.788697 (E_RNA)
where:
Base-Base interactions energy: -189.852
where: short stacking energy: -88.828
Base-Backbone interact. energy: -0.000
local terms energy: -90.936520
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -27.763
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -239.558149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.558149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.096632 (E_RNA)
where:
Base-Base interactions energy: -156.773
where: short stacking energy: -70.916
Base-Backbone interact. energy: -0.216
local terms energy: -83.107595
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -13.451
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -23.378
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: 3, replica: 2
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -214.577569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.577569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.774035 (E_RNA)
where:
Base-Base interactions energy: -137.325
where: short stacking energy: -56.297
Base-Backbone interact. energy: -0.519
local terms energy: -76.930091
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -11.649
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: 104
Temperature: 1.092857
Total energy: -199.327457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.194351 (E_RNA)
where:
Base-Base interactions energy: -128.272
where: short stacking energy: -50.387
Base-Backbone interact. energy: 0.026
local terms energy: -71.948429
where:
bonds (distance) C4'-P energy: -13.207
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -16.765
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -12.731
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -189.011941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.011941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.308503 (E_RNA)
where:
Base-Base interactions energy: -121.438
where: short stacking energy: -39.261
Base-Backbone interact. energy: -0.886
local terms energy: -67.983921
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -7.432
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -206.291561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.291561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.467400 (E_RNA)
where:
Base-Base interactions energy: -138.881
where: short stacking energy: -57.954
Base-Backbone interact. energy: -0.661
local terms energy: -66.925266
where:
bonds (distance) C4'-P energy: -16.273
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -8.702
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -14.962
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: 7, replica: 4
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -176.041604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.982680 (E_RNA)
where:
Base-Base interactions energy: -114.688
where: short stacking energy: -49.968
Base-Backbone interact. energy: -0.168
local terms energy: -62.126538
where:
bonds (distance) C4'-P energy: -12.913
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -10.812
flat angles P-C4'-P energy: -7.152
tors. eta vs tors. theta energy: -12.308
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -120.184746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.184746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.823819 (E_RNA)
where:
Base-Base interactions energy: -75.559
where: short stacking energy: -25.534
Base-Backbone interact. energy: -0.507
local terms energy: -49.757884
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -13.982
flat angles C4'-P-C4' energy: -9.488
flat angles P-C4'-P energy: -8.187
tors. eta vs tors. theta energy: -2.363
Dist. restrs. and SS energy: 5.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -277.163034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.163034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.707116 (E_RNA)
where:
Base-Base interactions energy: -189.040
where: short stacking energy: -90.510
Base-Backbone interact. energy: -0.001
local terms energy: -88.665939
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -19.075
flat angles C4'-P-C4' energy: -16.139
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -26.438
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -222.571588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.571588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.766984 (E_RNA)
where:
Base-Base interactions energy: -152.399
where: short stacking energy: -63.464
Base-Backbone interact. energy: -0.211
local terms energy: -70.157675
where:
bonds (distance) C4'-P energy: -11.985
bonds (distance) P-C4' energy: -18.900
flat angles C4'-P-C4' energy: -10.418
flat angles P-C4'-P energy: -9.728
tors. eta vs tors. theta energy: -19.127
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: 6
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -217.099954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.099954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.523665 (E_RNA)
where:
Base-Base interactions energy: -144.739
where: short stacking energy: -59.604
Base-Backbone interact. energy: -0.043
local terms energy: -73.330373
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -17.434
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -14.672
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -203.234106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.234106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.092873 (E_RNA)
where:
Base-Base interactions energy: -148.736
where: short stacking energy: -64.198
Base-Backbone interact. energy: -0.311
local terms energy: -55.515103
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -10.367
flat angles C4'-P-C4' energy: -13.441
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -10.229
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -193.897189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.829673 (E_RNA)
where:
Base-Base interactions energy: -128.676
where: short stacking energy: -46.931
Base-Backbone interact. energy: -1.130
local terms energy: -66.023155
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -15.485
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -9.936
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -188.548857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.548857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.572956 (E_RNA)
where:
Base-Base interactions energy: -131.878
where: short stacking energy: -51.367
Base-Backbone interact. energy: -0.134
local terms energy: -57.560619
where:
bonds (distance) C4'-P energy: -13.438
bonds (distance) P-C4' energy: -13.465
flat angles C4'-P-C4' energy: -11.151
flat angles P-C4'-P energy: -6.461
tors. eta vs tors. theta energy: -13.046
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: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -182.612968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.612968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.775847 (E_RNA)
where:
Base-Base interactions energy: -121.908
where: short stacking energy: -47.419
Base-Backbone interact. energy: -0.410
local terms energy: -62.457886
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -11.385
flat angles C4'-P-C4' energy: -13.723
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -14.298
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -105.544772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.034251 (E_RNA)
where:
Base-Base interactions energy: -76.173
where: short stacking energy: -24.179
Base-Backbone interact. energy: -0.027
local terms energy: -38.834120
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -14.180
flat angles C4'-P-C4' energy: -7.731
flat angles P-C4'-P energy: -3.153
tors. eta vs tors. theta energy: -0.382
Dist. restrs. and SS energy: 9.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -272.384311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.384311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.450568 (E_RNA)
where:
Base-Base interactions energy: -177.440
where: short stacking energy: -86.157
Base-Backbone interact. energy: -0.000
local terms energy: -95.010232
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -28.117
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: 2, replica: 2
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -224.612060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.612060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.790853 (E_RNA)
where:
Base-Base interactions energy: -146.347
where: short stacking energy: -62.225
Base-Backbone interact. energy: 0.218
local terms energy: -78.661994
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -17.165
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: 6
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -221.607516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.607516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.437442 (E_RNA)
where:
Base-Base interactions energy: -144.396
where: short stacking energy: -61.949
Base-Backbone interact. energy: -0.064
local terms energy: -78.268052
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -15.405
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -10.346
tors. eta vs tors. theta energy: -14.168
Dist. restrs. and SS energy: 0.830 (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: 8
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -209.942739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.942739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.127921 (E_RNA)
where:
Base-Base interactions energy: -142.000
where: short stacking energy: -53.780
Base-Backbone interact. energy: -0.241
local terms energy: -67.887026
where:
bonds (distance) C4'-P energy: -12.037
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -14.886
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: 4
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -194.162024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.162024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.264149 (E_RNA)
where:
Base-Base interactions energy: -127.787
where: short stacking energy: -51.676
Base-Backbone interact. energy: -0.316
local terms energy: -66.161626
where:
bonds (distance) C4'-P energy: -10.620
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -7.718
tors. eta vs tors. theta energy: -13.695
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: 6, replica: 7
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -195.727340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.727340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.986160 (E_RNA)
where:
Base-Base interactions energy: -132.682
where: short stacking energy: -51.977
Base-Backbone interact. energy: -0.120
local terms energy: -63.183808
where:
bonds (distance) C4'-P energy: -13.652
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -14.541
flat angles P-C4'-P energy: -6.464
tors. eta vs tors. theta energy: -11.507
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -179.110235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.512277 (E_RNA)
where:
Base-Base interactions energy: -118.568
where: short stacking energy: -44.076
Base-Backbone interact. energy: -0.592
local terms energy: -62.604476
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -12.792
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -11.093
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -96.955933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.410767 (E_RNA)
where:
Base-Base interactions energy: -53.711
where: short stacking energy: -20.678
Base-Backbone interact. energy: 0.565
local terms energy: -53.264312
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -7.624
tors. eta vs tors. theta energy: -3.044
Dist. restrs. and SS energy: 9.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -278.897752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.897752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.079369 (E_RNA)
where:
Base-Base interactions energy: -185.136
where: short stacking energy: -89.226
Base-Backbone interact. energy: -0.000
local terms energy: -93.942837
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -28.441
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -209.904454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.904454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.442538 (E_RNA)
where:
Base-Base interactions energy: -136.944
where: short stacking energy: -52.252
Base-Backbone interact. energy: -0.241
local terms energy: -73.286644
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -16.012
flat angles P-C4'-P energy: -8.933
tors. eta vs tors. theta energy: -14.261
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -215.984785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.984785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.398593 (E_RNA)
where:
Base-Base interactions energy: -138.376
where: short stacking energy: -52.042
Base-Backbone interact. energy: -0.725
local terms energy: -77.297746
where:
bonds (distance) C4'-P energy: -15.739
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -19.861
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -14.568
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: 4, replica: 4
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -199.097043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.097043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.618600 (E_RNA)
where:
Base-Base interactions energy: -129.316
where: short stacking energy: -53.103
Base-Backbone interact. energy: -0.293
local terms energy: -70.009113
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -8.699
tors. eta vs tors. theta energy: -12.970
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -219.300952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.337005 (E_RNA)
where:
Base-Base interactions energy: -147.171
where: short stacking energy: -59.763
Base-Backbone interact. energy: -0.341
local terms energy: -71.941605
where:
bonds (distance) C4'-P energy: -13.752
bonds (distance) P-C4' energy: -14.214
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -8.600
tors. eta vs tors. theta energy: -16.592
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -190.137008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.137008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.225989 (E_RNA)
where:
Base-Base interactions energy: -136.352
where: short stacking energy: -54.672
Base-Backbone interact. energy: 1.115
local terms energy: -55.989545
where:
bonds (distance) C4'-P energy: -8.178
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -13.500
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -14.461
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -170.023152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.023152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.121640 (E_RNA)
where:
Base-Base interactions energy: -110.384
where: short stacking energy: -39.843
Base-Backbone interact. energy: -1.012
local terms energy: -61.724990
where:
bonds (distance) C4'-P energy: -13.123
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -11.585
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -10.721
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -93.148599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.148599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.039048 (E_RNA)
where:
Base-Base interactions energy: -62.388
where: short stacking energy: -22.457
Base-Backbone interact. energy: -0.707
local terms energy: -37.943891
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -13.856
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -2.584
tors. eta vs tors. theta energy: -0.533
Dist. restrs. and SS energy: 7.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -270.400658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.400658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.673328 (E_RNA)
where:
Base-Base interactions energy: -177.147
where: short stacking energy: -84.744
Base-Backbone interact. energy: -0.000
local terms energy: -93.525880
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -19.322
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -27.851
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: 2, replica: 6
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -219.516510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.516510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.640238 (E_RNA)
where:
Base-Base interactions energy: -145.082
where: short stacking energy: -61.456
Base-Backbone interact. energy: -0.054
local terms energy: -74.503504
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -211.740640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.740640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.227669 (E_RNA)
where:
Base-Base interactions energy: -139.100
where: short stacking energy: -59.882
Base-Backbone interact. energy: -0.107
local terms energy: -73.020155
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -12.454
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: 2
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -215.682050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.682050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.814301 (E_RNA)
where:
Base-Base interactions energy: -139.071
where: short stacking energy: -60.077
Base-Backbone interact. energy: -0.613
local terms energy: -76.130089
where:
bonds (distance) C4'-P energy: -17.809
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -13.398
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -14.022
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: 5, replica: 8
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -216.803295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.042182 (E_RNA)
where:
Base-Base interactions energy: -143.026
where: short stacking energy: -55.838
Base-Backbone interact. energy: -0.550
local terms energy: -73.722576
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -15.279
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -189.375429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.427711 (E_RNA)
where:
Base-Base interactions energy: -134.178
where: short stacking energy: -45.942
Base-Backbone interact. energy: 1.190
local terms energy: -56.439401
where:
bonds (distance) C4'-P energy: -9.317
bonds (distance) P-C4' energy: -9.795
flat angles C4'-P-C4' energy: -13.275
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -14.289
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: 7, replica: 7
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -183.840764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.840764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.391205 (E_RNA)
where:
Base-Base interactions energy: -116.238
where: short stacking energy: -43.813
Base-Backbone interact. energy: -0.302
local terms energy: -67.851355
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -12.647
flat angles C4'-P-C4' energy: -11.808
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -12.450
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: 8, replica: 1
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -102.898320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.898320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.820203 (E_RNA)
where:
Base-Base interactions energy: -62.818
where: short stacking energy: -23.414
Base-Backbone interact. energy: -1.156
local terms energy: -47.845940
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -9.844
flat angles C4'-P-C4' energy: -11.072
flat angles P-C4'-P energy: -9.117
tors. eta vs tors. theta energy: -3.002
Dist. restrs. and SS energy: 8.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -275.811036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.811036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.899125 (E_RNA)
where:
Base-Base interactions energy: -182.537
where: short stacking energy: -88.246
Base-Backbone interact. energy: -0.001
local terms energy: -93.361480
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -27.885
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -224.660159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.962236 (E_RNA)
where:
Base-Base interactions energy: -151.488
where: short stacking energy: -69.269
Base-Backbone interact. energy: -0.521
local terms energy: -72.953254
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -15.197
flat angles C4'-P-C4' energy: -19.052
flat angles P-C4'-P energy: -4.423
tors. eta vs tors. theta energy: -19.681
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: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -223.143473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.143473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.410326 (E_RNA)
where:
Base-Base interactions energy: -147.933
where: short stacking energy: -65.333
Base-Backbone interact. energy: -0.352
local terms energy: -75.125997
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -17.755
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -15.970
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: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -193.982944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.388321 (E_RNA)
where:
Base-Base interactions energy: -122.600
where: short stacking energy: -47.810
Base-Backbone interact. energy: -0.310
local terms energy: -71.478336
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -12.245
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -14.653
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -199.275027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.275027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.323472 (E_RNA)
where:
Base-Base interactions energy: -134.563
where: short stacking energy: -47.650
Base-Backbone interact. energy: -0.394
local terms energy: -65.365973
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -12.556
flat angles C4'-P-C4' energy: -13.391
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -11.599
Dist. restrs. and SS energy: 1.048 (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: 109
Temperature: 1.221429
Total energy: -185.238671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.556656 (E_RNA)
where:
Base-Base interactions energy: -127.274
where: short stacking energy: -45.444
Base-Backbone interact. energy: -0.204
local terms energy: -58.759581
where:
bonds (distance) C4'-P energy: -12.271
bonds (distance) P-C4' energy: -13.266
flat angles C4'-P-C4' energy: -15.118
flat angles P-C4'-P energy: -6.244
tors. eta vs tors. theta energy: -11.862
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -163.272079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.272079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.446631 (E_RNA)
where:
Base-Base interactions energy: -106.960
where: short stacking energy: -42.351
Base-Backbone interact. energy: -0.486
local terms energy: -57.001100
where:
bonds (distance) C4'-P energy: -13.663
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -8.391
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: 1
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -98.298056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.298056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.645830 (E_RNA)
where:
Base-Base interactions energy: -55.590
where: short stacking energy: -24.127
Base-Backbone interact. energy: -0.085
local terms energy: -48.970844
where:
bonds (distance) C4'-P energy: -10.945
bonds (distance) P-C4' energy: -11.384
flat angles C4'-P-C4' energy: -10.596
flat angles P-C4'-P energy: -6.786
tors. eta vs tors. theta energy: -9.259
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -272.217880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.653793 (E_RNA)
where:
Base-Base interactions energy: -178.963
where: short stacking energy: -86.601
Base-Backbone interact. energy: -0.000
local terms energy: -93.690099
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -28.126
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: 4
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -219.502507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.502507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.552458 (E_RNA)
where:
Base-Base interactions energy: -147.192
where: short stacking energy: -66.204
Base-Backbone interact. energy: -0.384
local terms energy: -71.975891
where:
bonds (distance) C4'-P energy: -14.728
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -11.150
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -14.265
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -209.973611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.539235 (E_RNA)
where:
Base-Base interactions energy: -144.284
where: short stacking energy: -55.393
Base-Backbone interact. energy: -0.778
local terms energy: -65.477113
where:
bonds (distance) C4'-P energy: -8.522
bonds (distance) P-C4' energy: -17.051
flat angles C4'-P-C4' energy: -12.366
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -15.251
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: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -216.082609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.082609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.379770 (E_RNA)
where:
Base-Base interactions energy: -146.014
where: short stacking energy: -59.848
Base-Backbone interact. energy: -0.078
local terms energy: -70.287928
where:
bonds (distance) C4'-P energy: -8.664
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -17.941
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: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -196.912627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.289921 (E_RNA)
where:
Base-Base interactions energy: -127.353
where: short stacking energy: -47.906
Base-Backbone interact. energy: -0.262
local terms energy: -71.054999
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -20.626
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -13.308
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -207.679844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.679844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.747846 (E_RNA)
where:
Base-Base interactions energy: -130.473
where: short stacking energy: -56.810
Base-Backbone interact. energy: -0.249
local terms energy: -78.025404
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -13.213
flat angles C4'-P-C4' energy: -18.558
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -15.188
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -112.343148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.343148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.358389 (E_RNA)
where:
Base-Base interactions energy: -68.189
where: short stacking energy: -19.983
Base-Backbone interact. energy: -0.079
local terms energy: -50.091099
where:
bonds (distance) C4'-P energy: -16.596
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -5.067
flat angles P-C4'-P energy: -5.178
tors. eta vs tors. theta energy: -5.474
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -142.682720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.682720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.574566 (E_RNA)
where:
Base-Base interactions energy: -94.412
where: short stacking energy: -29.801
Base-Backbone interact. energy: -0.980
local terms energy: -49.182251
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -14.017
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -9.005
tors. eta vs tors. theta energy: -5.455
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -269.484037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.484037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.620279 (E_RNA)
where:
Base-Base interactions energy: -183.748
where: short stacking energy: -86.999
Base-Backbone interact. energy: -0.001
local terms energy: -85.871321
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -15.727
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -28.171
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: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -210.621581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.621581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.311428 (E_RNA)
where:
Base-Base interactions energy: -135.471
where: short stacking energy: -58.447
Base-Backbone interact. energy: -0.583
local terms energy: -77.258091
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -12.804
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -206.593234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.593234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.099027 (E_RNA)
where:
Base-Base interactions energy: -134.440
where: short stacking energy: -55.449
Base-Backbone interact. energy: -0.456
local terms energy: -72.203204
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -20.421
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -13.381
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -203.520422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.520422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.819264 (E_RNA)
where:
Base-Base interactions energy: -142.086
where: short stacking energy: -48.281
Base-Backbone interact. energy: -0.585
local terms energy: -61.703432
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -6.209
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -9.204
tors. eta vs tors. theta energy: -11.752
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -208.636017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.636017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.159145 (E_RNA)
where:
Base-Base interactions energy: -140.036
where: short stacking energy: -59.881
Base-Backbone interact. energy: -0.108
local terms energy: -69.015451
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -12.042
flat angles C4'-P-C4' energy: -18.668
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -12.853
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -187.053962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.053962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.012826 (E_RNA)
where:
Base-Base interactions energy: -118.729
where: short stacking energy: -39.481
Base-Backbone interact. energy: -0.280
local terms energy: -69.003679
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -10.352
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -123.873242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.873242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.907934 (E_RNA)
where:
Base-Base interactions energy: -78.309
where: short stacking energy: -28.979
Base-Backbone interact. energy: -0.209
local terms energy: -48.389790
where:
bonds (distance) C4'-P energy: -7.575
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -15.010
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -5.404
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -166.055855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.055855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.410851 (E_RNA)
where:
Base-Base interactions energy: -118.861
where: short stacking energy: -49.854
Base-Backbone interact. energy: 0.511
local terms energy: -48.060809
where:
bonds (distance) C4'-P energy: -7.545
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -0.672
tors. eta vs tors. theta energy: -9.332
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: 1, replica: 3
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -271.645936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.645936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.834590 (E_RNA)
where:
Base-Base interactions energy: -183.167
where: short stacking energy: -89.047
Base-Backbone interact. energy: -0.001
local terms energy: -88.666411
where:
bonds (distance) C4'-P energy: -12.637
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -26.086
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -213.054504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.865387 (E_RNA)
where:
Base-Base interactions energy: -137.877
where: short stacking energy: -56.120
Base-Backbone interact. energy: -0.543
local terms energy: -77.246127
where:
bonds (distance) C4'-P energy: -11.734
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -18.118
flat angles P-C4'-P energy: -9.444
tors. eta vs tors. theta energy: -18.588
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -193.059819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.072593 (E_RNA)
where:
Base-Base interactions energy: -129.586
where: short stacking energy: -53.602
Base-Backbone interact. energy: -0.332
local terms energy: -67.323832
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -16.175
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -12.929
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -203.306018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.306018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.623973 (E_RNA)
where:
Base-Base interactions energy: -136.684
where: short stacking energy: -53.448
Base-Backbone interact. energy: -0.506
local terms energy: -66.433823
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -13.758
flat angles P-C4'-P energy: -6.091
tors. eta vs tors. theta energy: -12.159
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -193.897635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.897635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.492192 (E_RNA)
where:
Base-Base interactions energy: -127.348
where: short stacking energy: -50.204
Base-Backbone interact. energy: -0.085
local terms energy: -68.436710
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -13.028
flat angles C4'-P-C4' energy: -14.714
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -11.354
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -184.546050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.943185 (E_RNA)
where:
Base-Base interactions energy: -120.794
where: short stacking energy: -42.872
Base-Backbone interact. energy: -0.382
local terms energy: -64.767648
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -10.665
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -10.465
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -141.310815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.322595 (E_RNA)
where:
Base-Base interactions energy: -95.430
where: short stacking energy: -32.180
Base-Backbone interact. energy: -0.260
local terms energy: -50.632223
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -9.333
flat angles P-C4'-P energy: -4.306
tors. eta vs tors. theta energy: -7.964
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -132.284725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.900339 (E_RNA)
where:
Base-Base interactions energy: -92.584
where: short stacking energy: -27.902
Base-Backbone interact. energy: 0.571
local terms energy: -45.887586
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -8.027
tors. eta vs tors. theta energy: -3.895
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: 1, replica: 3
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -274.744451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.865312 (E_RNA)
where:
Base-Base interactions energy: -182.972
where: short stacking energy: -85.561
Base-Backbone interact. energy: -0.001
local terms energy: -91.892171
where:
bonds (distance) C4'-P energy: -15.363
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -27.223
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: 8
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -208.461901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.461901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.886385 (E_RNA)
where:
Base-Base interactions energy: -133.554
where: short stacking energy: -56.886
Base-Backbone interact. energy: -0.297
local terms energy: -76.489815
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -17.657
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -191.094966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.094966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.401013 (E_RNA)
where:
Base-Base interactions energy: -118.982
where: short stacking energy: -43.158
Base-Backbone interact. energy: -0.315
local terms energy: -73.103642
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -13.886
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -9.851
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -225.229185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.229185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.846817 (E_RNA)
where:
Base-Base interactions energy: -153.083
where: short stacking energy: -66.778
Base-Backbone interact. energy: 0.429
local terms energy: -73.261639
where:
bonds (distance) C4'-P energy: -15.522
bonds (distance) P-C4' energy: -13.138
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -8.983
tors. eta vs tors. theta energy: -19.524
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -200.159235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.159235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.833790 (E_RNA)
where:
Base-Base interactions energy: -136.415
where: short stacking energy: -50.001
Base-Backbone interact. energy: -0.341
local terms energy: -65.078017
where:
bonds (distance) C4'-P energy: -13.280
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -10.954
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -13.506
Dist. restrs. and SS energy: 1.675 (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: 1
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -151.320326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.320326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.822113 (E_RNA)
where:
Base-Base interactions energy: -90.245
where: short stacking energy: -37.948
Base-Backbone interact. energy: -0.074
local terms energy: -67.503801
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -9.346
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -11.884
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -181.202697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.624227 (E_RNA)
where:
Base-Base interactions energy: -118.210
where: short stacking energy: -41.141
Base-Backbone interact. energy: -0.236
local terms energy: -63.177463
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -11.895
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -9.871
tors. eta vs tors. theta energy: -9.620
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: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -144.665225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.665225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.980679 (E_RNA)
where:
Base-Base interactions energy: -100.987
where: short stacking energy: -33.613
Base-Backbone interact. energy: -1.441
local terms energy: -44.552284
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -3.775
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -6.929
tors. eta vs tors. theta energy: -5.887
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -269.377442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.377442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.435728 (E_RNA)
where:
Base-Base interactions energy: -179.703
where: short stacking energy: -86.415
Base-Backbone interact. energy: -0.002
local terms energy: -89.730954
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -15.771
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -26.440
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: 8
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -209.052628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.052628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.352239 (E_RNA)
where:
Base-Base interactions energy: -136.693
where: short stacking energy: -53.509
Base-Backbone interact. energy: -0.638
local terms energy: -72.021149
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -13.437
flat angles P-C4'-P energy: -8.177
tors. eta vs tors. theta energy: -17.455
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: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -219.306239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.306239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.702007 (E_RNA)
where:
Base-Base interactions energy: -143.584
where: short stacking energy: -62.020
Base-Backbone interact. energy: 1.870
local terms energy: -77.987839
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -16.619
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -196.254386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.254386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.612334 (E_RNA)
where:
Base-Base interactions energy: -133.002
where: short stacking energy: -53.076
Base-Backbone interact. energy: -0.435
local terms energy: -63.174742
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -12.249
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -6.165
tors. eta vs tors. theta energy: -10.462
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -200.428648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.428648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.771731 (E_RNA)
where:
Base-Base interactions energy: -135.837
where: short stacking energy: -50.786
Base-Backbone interact. energy: -0.395
local terms energy: -65.539231
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -10.987
flat angles C4'-P-C4' energy: -15.481
flat angles P-C4'-P energy: -9.631
tors. eta vs tors. theta energy: -11.954
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -148.109553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.565946 (E_RNA)
where:
Base-Base interactions energy: -106.525
where: short stacking energy: -44.892
Base-Backbone interact. energy: 0.257
local terms energy: -46.356457
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -12.527
flat angles C4'-P-C4' energy: -7.202
flat angles P-C4'-P energy: -3.945
tors. eta vs tors. theta energy: -9.597
Dist. restrs. and SS energy: 4.456 (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: 7
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -167.329500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.329500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.358059 (E_RNA)
where:
Base-Base interactions energy: -108.516
where: short stacking energy: -33.984
Base-Backbone interact. energy: -0.263
local terms energy: -59.578886
where:
bonds (distance) C4'-P energy: -10.562
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -167.139577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.139577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.751033 (E_RNA)
where:
Base-Base interactions energy: -109.868
where: short stacking energy: -43.316
Base-Backbone interact. energy: -0.101
local terms energy: -58.248238
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -11.414
flat angles C4'-P-C4' energy: -15.743
flat angles P-C4'-P energy: -9.298
tors. eta vs tors. theta energy: -7.683
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -273.458468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.458468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.568671 (E_RNA)
where:
Base-Base interactions energy: -181.810
where: short stacking energy: -89.078
Base-Backbone interact. energy: -0.000
local terms energy: -91.758280
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -27.208
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -221.814670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.814670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.631941 (E_RNA)
where:
Base-Base interactions energy: -144.199
where: short stacking energy: -64.071
Base-Backbone interact. energy: -0.094
local terms energy: -78.339416
where:
bonds (distance) C4'-P energy: -18.644
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -21.106
Dist. restrs. and SS energy: 0.817 (S_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: 115
Temperature: 1.028571
Total energy: -216.177058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.177058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.319547 (E_RNA)
where:
Base-Base interactions energy: -139.694
where: short stacking energy: -58.798
Base-Backbone interact. energy: -1.021
local terms energy: -75.893536
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -6.622
tors. eta vs tors. theta energy: -15.090
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -207.591228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.401814 (E_RNA)
where:
Base-Base interactions energy: -130.596
where: short stacking energy: -53.743
Base-Backbone interact. energy: 0.345
local terms energy: -78.408883
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -18.046
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -15.445
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -195.128582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.128582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.411688 (E_RNA)
where:
Base-Base interactions energy: -133.007
where: short stacking energy: -45.384
Base-Backbone interact. energy: -0.473
local terms energy: -61.931869
where:
bonds (distance) C4'-P energy: -15.734
bonds (distance) P-C4' energy: -14.915
flat angles C4'-P-C4' energy: -7.737
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -11.823
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: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -169.120435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.641542 (E_RNA)
where:
Base-Base interactions energy: -115.633
where: short stacking energy: -44.510
Base-Backbone interact. energy: 0.217
local terms energy: -55.225550
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -8.252
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -9.169
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -177.548564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.548564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.610137 (E_RNA)
where:
Base-Base interactions energy: -124.763
where: short stacking energy: -36.648
Base-Backbone interact. energy: -0.590
local terms energy: -60.256303
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -15.099
flat angles C4'-P-C4' energy: -14.245
flat angles P-C4'-P energy: -8.429
tors. eta vs tors. theta energy: -5.960
Dist. restrs. and SS energy: 8.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -155.706379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.645161 (E_RNA)
where:
Base-Base interactions energy: -90.346
where: short stacking energy: -33.723
Base-Backbone interact. energy: -0.333
local terms energy: -66.966717
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: -9.960
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -236.258261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.804808 (E_RNA)
where:
Base-Base interactions energy: -150.108
where: short stacking energy: -65.779
Base-Backbone interact. energy: -0.135
local terms energy: -87.423629
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -21.135
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -18.930
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -261.799691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.799691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.344208 (E_RNA)
where:
Base-Base interactions energy: -178.362
where: short stacking energy: -85.367
Base-Backbone interact. energy: -0.002
local terms energy: -83.980718
where:
bonds (distance) C4'-P energy: -17.689
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -25.087
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: 5
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -207.425083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.578097 (E_RNA)
where:
Base-Base interactions energy: -130.821
where: short stacking energy: -58.768
Base-Backbone interact. energy: -0.293
local terms energy: -77.399584
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -16.070
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -16.243
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -201.926733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.926733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.663644 (E_RNA)
where:
Base-Base interactions energy: -133.763
where: short stacking energy: -52.719
Base-Backbone interact. energy: -1.420
local terms energy: -67.481527
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -12.047
flat angles P-C4'-P energy: -6.495
tors. eta vs tors. theta energy: -12.830
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -204.433861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.433861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.602622 (E_RNA)
where:
Base-Base interactions energy: -137.298
where: short stacking energy: -57.885
Base-Backbone interact. energy: -0.414
local terms energy: -66.890737
where:
bonds (distance) C4'-P energy: -16.633
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -13.445
flat angles P-C4'-P energy: -8.456
tors. eta vs tors. theta energy: -12.797
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: 6, replica: 7
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -185.175281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.175281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.301349 (E_RNA)
where:
Base-Base interactions energy: -123.465
where: short stacking energy: -48.090
Base-Backbone interact. energy: -1.745
local terms energy: -61.091842
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -15.185
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -4.597
tors. eta vs tors. theta energy: -10.433
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -177.395977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.395977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.063434 (E_RNA)
where:
Base-Base interactions energy: -120.384
where: short stacking energy: -45.373
Base-Backbone interact. energy: -0.253
local terms energy: -58.143985
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -12.859
flat angles C4'-P-C4' energy: -11.834
flat angles P-C4'-P energy: -5.233
tors. eta vs tors. theta energy: -15.335
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -141.833377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.833377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.275731 (E_RNA)
where:
Base-Base interactions energy: -96.669
where: short stacking energy: -40.057
Base-Backbone interact. energy: -0.399
local terms energy: -55.626387
where:
bonds (distance) C4'-P energy: -9.984
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -8.338
flat angles P-C4'-P energy: -10.648
tors. eta vs tors. theta energy: -9.958
Dist. restrs. and SS energy: 10.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -235.895521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.895521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.057085 (E_RNA)
where:
Base-Base interactions energy: -156.790
where: short stacking energy: -68.670
Base-Backbone interact. energy: -0.039
local terms energy: -80.386357
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -17.122
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -269.534169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.534169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.593328 (E_RNA)
where:
Base-Base interactions energy: -183.566
where: short stacking energy: -87.571
Base-Backbone interact. energy: -0.034
local terms energy: -85.993223
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -14.825
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -25.393
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: 3, replica: 5
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -221.290741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.290741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.435293 (E_RNA)
where:
Base-Base interactions energy: -147.856
where: short stacking energy: -65.143
Base-Backbone interact. energy: -0.262
local terms energy: -74.133047
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -204.015909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.015909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.799803 (E_RNA)
where:
Base-Base interactions energy: -134.495
where: short stacking energy: -56.290
Base-Backbone interact. energy: -0.288
local terms energy: -72.016637
where:
bonds (distance) C4'-P energy: -11.694
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -15.323
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -208.522335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.596818 (E_RNA)
where:
Base-Base interactions energy: -129.001
where: short stacking energy: -59.414
Base-Backbone interact. energy: 0.803
local terms energy: -81.590585
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -17.772
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -13.664
Dist. restrs. and SS energy: 1.074 (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: 2
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -180.199856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.199856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.401167 (E_RNA)
where:
Base-Base interactions energy: -122.572
where: short stacking energy: -51.855
Base-Backbone interact. energy: -0.277
local terms energy: -60.551674
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -173.568972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.389943 (E_RNA)
where:
Base-Base interactions energy: -117.962
where: short stacking energy: -46.089
Base-Backbone interact. energy: -0.278
local terms energy: -57.149643
where:
bonds (distance) C4'-P energy: -9.288
bonds (distance) P-C4' energy: -14.482
flat angles C4'-P-C4' energy: -14.124
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: -12.975
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: 1
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -111.180696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.418011 (E_RNA)
where:
Base-Base interactions energy: -77.204
where: short stacking energy: -25.413
Base-Backbone interact. energy: -0.281
local terms energy: -45.368874
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -13.087
flat angles C4'-P-C4' energy: -9.435
flat angles P-C4'-P energy: -5.981
tors. eta vs tors. theta energy: -6.409
Dist. restrs. and SS energy: 11.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -268.447069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.447069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.450900 (E_RNA)
where:
Base-Base interactions energy: -178.466
where: short stacking energy: -82.683
Base-Backbone interact. energy: -0.021
local terms energy: -89.964158
where:
bonds (distance) C4'-P energy: -13.708
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -25.497
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -223.261616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.261616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.564823 (E_RNA)
where:
Base-Base interactions energy: -142.969
where: short stacking energy: -57.825
Base-Backbone interact. energy: -0.099
local terms energy: -80.497253
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -19.013
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -12.583
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: 3, replica: 5
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -217.892529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.892529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.148711 (E_RNA)
where:
Base-Base interactions energy: -139.083
where: short stacking energy: -62.693
Base-Backbone interact. energy: -0.144
local terms energy: -78.922168
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -19.374
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: 4, replica: 4
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -205.699312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.997234 (E_RNA)
where:
Base-Base interactions energy: -130.176
where: short stacking energy: -52.070
Base-Backbone interact. energy: -0.162
local terms energy: -75.659653
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -20.498
flat angles C4'-P-C4' energy: -12.220
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -12.632
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: 8
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -200.976959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.976959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.623544 (E_RNA)
where:
Base-Base interactions energy: -127.979
where: short stacking energy: -44.252
Base-Backbone interact. energy: 0.047
local terms energy: -73.733992
where:
bonds (distance) C4'-P energy: -15.558
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -16.051
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -14.159
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -177.505217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.899146 (E_RNA)
where:
Base-Base interactions energy: -120.903
where: short stacking energy: -49.014
Base-Backbone interact. energy: -0.094
local terms energy: -58.902798
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -7.611
flat angles P-C4'-P energy: -9.789
tors. eta vs tors. theta energy: -9.444
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -161.107136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.361150 (E_RNA)
where:
Base-Base interactions energy: -103.362
where: short stacking energy: -47.076
Base-Backbone interact. energy: -0.822
local terms energy: -62.177335
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -14.183
flat angles C4'-P-C4' energy: -11.661
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -15.447
Dist. restrs. and SS energy: 5.254 (S_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: 118
Temperature: 1.350000
Total energy: -146.536914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.830688 (E_RNA)
where:
Base-Base interactions energy: -85.043
where: short stacking energy: -26.259
Base-Backbone interact. energy: -0.349
local terms energy: -64.438201
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -12.231
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -3.893
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: 1, replica: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -275.566166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.566166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.820497 (E_RNA)
where:
Base-Base interactions energy: -183.513
where: short stacking energy: -90.677
Base-Backbone interact. energy: -0.001
local terms energy: -92.306232
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -26.568
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -209.660774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.660774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.106700 (E_RNA)
where:
Base-Base interactions energy: -140.303
where: short stacking energy: -61.408
Base-Backbone interact. energy: -0.283
local terms energy: -69.921398
where:
bonds (distance) C4'-P energy: -11.599
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -13.635
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -13.386
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -213.695287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.695287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.007686 (E_RNA)
where:
Base-Base interactions energy: -146.907
where: short stacking energy: -65.032
Base-Backbone interact. energy: -0.346
local terms energy: -67.116831
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -13.997
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -16.308
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -210.244568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.244568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.046541 (E_RNA)
where:
Base-Base interactions energy: -139.662
where: short stacking energy: -57.971
Base-Backbone interact. energy: -0.298
local terms energy: -71.086383
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -14.542
flat angles C4'-P-C4' energy: -14.938
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -203.454805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.534454 (E_RNA)
where:
Base-Base interactions energy: -139.628
where: short stacking energy: -57.212
Base-Backbone interact. energy: -0.609
local terms energy: -64.924070
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -14.966
flat angles C4'-P-C4' energy: -12.564
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -14.893
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -158.681440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.681440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.203658 (E_RNA)
where:
Base-Base interactions energy: -103.835
where: short stacking energy: -35.104
Base-Backbone interact. energy: -0.054
local terms energy: -55.314509
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -11.805
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -158.898758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.898758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.189555 (E_RNA)
where:
Base-Base interactions energy: -107.062
where: short stacking energy: -31.101
Base-Backbone interact. energy: -0.486
local terms energy: -51.641745
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -10.641
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -5.698
tors. eta vs tors. theta energy: -3.695
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: 8, replica: 1
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -136.292521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.680710 (E_RNA)
where:
Base-Base interactions energy: -88.424
where: short stacking energy: -28.934
Base-Backbone interact. energy: -0.269
local terms energy: -53.987423
where:
bonds (distance) C4'-P energy: -16.172
bonds (distance) P-C4' energy: -11.974
flat angles C4'-P-C4' energy: -7.751
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 6.388 (S_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: 120
Temperature: 0.900000
Total energy: -279.437802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.437802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.450752 (E_RNA)
where:
Base-Base interactions energy: -187.213
where: short stacking energy: -92.558
Base-Backbone interact. energy: -0.000
local terms energy: -92.237154
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -213.278680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.278680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.693976 (E_RNA)
where:
Base-Base interactions energy: -143.983
where: short stacking energy: -53.178
Base-Backbone interact. energy: -0.162
local terms energy: -69.548816
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -10.717
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: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -210.319190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.319190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.913193 (E_RNA)
where:
Base-Base interactions energy: -136.125
where: short stacking energy: -57.922
Base-Backbone interact. energy: -0.276
local terms energy: -74.511768
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -14.887
flat angles P-C4'-P energy: -10.275
tors. eta vs tors. theta energy: -12.639
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: 4, replica: 4
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -193.359551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.359551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.796118 (E_RNA)
where:
Base-Base interactions energy: -124.552
where: short stacking energy: -52.581
Base-Backbone interact. energy: -0.300
local terms energy: -71.525773
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -12.313
flat angles P-C4'-P energy: -14.166
tors. eta vs tors. theta energy: -11.470
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -191.914249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.914249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.971688 (E_RNA)
where:
Base-Base interactions energy: -127.973
where: short stacking energy: -48.249
Base-Backbone interact. energy: 0.787
local terms energy: -64.785298
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -14.477
flat angles C4'-P-C4' energy: -11.863
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -10.767
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -178.637640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.637640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.280120 (E_RNA)
where:
Base-Base interactions energy: -126.686
where: short stacking energy: -48.452
Base-Backbone interact. energy: 0.551
local terms energy: -53.145195
where:
bonds (distance) C4'-P energy: -11.036
bonds (distance) P-C4' energy: -14.227
flat angles C4'-P-C4' energy: -12.210
flat angles P-C4'-P energy: -8.096
tors. eta vs tors. theta energy: -7.577
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: 7, replica: 1
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -133.609737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.609737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.977810 (E_RNA)
where:
Base-Base interactions energy: -83.213
where: short stacking energy: -25.016
Base-Backbone interact. energy: -0.410
local terms energy: -56.354783
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -13.040
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -7.429
tors. eta vs tors. theta energy: -6.295
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -154.914185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.581869 (E_RNA)
where:
Base-Base interactions energy: -106.058
where: short stacking energy: -34.983
Base-Backbone interact. energy: -1.037
local terms energy: -49.988755
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -8.519
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -5.004
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -275.241239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.241239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.978581 (E_RNA)
where:
Base-Base interactions energy: -185.231
where: short stacking energy: -94.347
Base-Backbone interact. energy: -0.002
local terms energy: -90.745719
where:
bonds (distance) C4'-P energy: -16.415
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -27.773
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -214.204435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.204435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.342128 (E_RNA)
where:
Base-Base interactions energy: -139.385
where: short stacking energy: -62.919
Base-Backbone interact. energy: 0.026
local terms energy: -77.345970
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -15.621
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -198.147799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.147799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.060579 (E_RNA)
where:
Base-Base interactions energy: -128.410
where: short stacking energy: -52.143
Base-Backbone interact. energy: -0.559
local terms energy: -71.456507
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -8.873
tors. eta vs tors. theta energy: -12.402
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -208.978379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.049894 (E_RNA)
where:
Base-Base interactions energy: -137.797
where: short stacking energy: -58.819
Base-Backbone interact. energy: 0.037
local terms energy: -72.546053
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -14.682
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -12.728
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -189.798873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.343758 (E_RNA)
where:
Base-Base interactions energy: -125.802
where: short stacking energy: -47.517
Base-Backbone interact. energy: -0.144
local terms energy: -67.054067
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -12.972
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -8.350
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -179.226585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.226585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.451503 (E_RNA)
where:
Base-Base interactions energy: -122.428
where: short stacking energy: -44.350
Base-Backbone interact. energy: 0.928
local terms energy: -57.951993
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -10.662
flat angles C4'-P-C4' energy: -14.577
flat angles P-C4'-P energy: -7.243
tors. eta vs tors. theta energy: -11.238
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: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -141.223333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.272013 (E_RNA)
where:
Base-Base interactions energy: -108.048
where: short stacking energy: -41.491
Base-Backbone interact. energy: -0.407
local terms energy: -34.817100
where:
bonds (distance) C4'-P energy: -13.119
bonds (distance) P-C4' energy: -7.059
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -0.828
tors. eta vs tors. theta energy: -6.447
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -173.065894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.065894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.630540 (E_RNA)
where:
Base-Base interactions energy: -124.066
where: short stacking energy: -39.279
Base-Backbone interact. energy: 2.174
local terms energy: -51.738456
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -7.672
flat angles C4'-P-C4' energy: -12.427
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -8.508
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: 1, replica: 3
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -267.592625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.592625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.993874 (E_RNA)
where:
Base-Base interactions energy: -178.291
where: short stacking energy: -82.739
Base-Backbone interact. energy: -0.000
local terms energy: -89.702261
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -12.487
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -25.899
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: 2, replica: 5
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -215.217500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.217500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.268286 (E_RNA)
where:
Base-Base interactions energy: -141.277
where: short stacking energy: -56.688
Base-Backbone interact. energy: -0.290
local terms energy: -75.752913
where:
bonds (distance) C4'-P energy: -13.606
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -14.565
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -218.052362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.052362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.338845 (E_RNA)
where:
Base-Base interactions energy: -141.799
where: short stacking energy: -57.071
Base-Backbone interact. energy: -1.189
local terms energy: -75.473467
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -14.441
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -198.978762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.626497 (E_RNA)
where:
Base-Base interactions energy: -132.802
where: short stacking energy: -52.801
Base-Backbone interact. energy: -0.103
local terms energy: -67.252821
where:
bonds (distance) C4'-P energy: -11.429
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -14.529
flat angles P-C4'-P energy: -10.068
tors. eta vs tors. theta energy: -14.476
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -194.208791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.038721 (E_RNA)
where:
Base-Base interactions energy: -123.413
where: short stacking energy: -54.426
Base-Backbone interact. energy: -1.007
local terms energy: -71.618240
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -5.153
tors. eta vs tors. theta energy: -14.151
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -189.948942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.948942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.543295 (E_RNA)
where:
Base-Base interactions energy: -120.933
where: short stacking energy: -50.429
Base-Backbone interact. energy: -0.119
local terms energy: -69.671939
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -10.065
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -162.429424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.429424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.616263 (E_RNA)
where:
Base-Base interactions energy: -105.078
where: short stacking energy: -37.004
Base-Backbone interact. energy: -0.731
local terms energy: -58.181855
where:
bonds (distance) C4'-P energy: -10.286
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -10.622
Dist. restrs. and SS energy: 1.187 (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: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -137.022445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.020536 (E_RNA)
where:
Base-Base interactions energy: -76.261
where: short stacking energy: -27.925
Base-Backbone interact. energy: 0.404
local terms energy: -69.163462
where:
bonds (distance) C4'-P energy: -16.238
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -5.303
Dist. restrs. and SS energy: 7.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -272.609668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.759767 (E_RNA)
where:
Base-Base interactions energy: -177.499
where: short stacking energy: -79.221
Base-Backbone interact. energy: -0.000
local terms energy: -95.260570
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -25.074
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: 123
Temperature: 0.964286
Total energy: -214.135864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.135864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.327421 (E_RNA)
where:
Base-Base interactions energy: -141.671
where: short stacking energy: -59.412
Base-Backbone interact. energy: 0.477
local terms energy: -73.777657
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -12.170
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -13.588
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -217.547991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.547991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.710431 (E_RNA)
where:
Base-Base interactions energy: -148.261
where: short stacking energy: -61.419
Base-Backbone interact. energy: -0.487
local terms energy: -71.263444
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -13.375
flat angles P-C4'-P energy: -8.078
tors. eta vs tors. theta energy: -17.236
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -206.510490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.717786 (E_RNA)
where:
Base-Base interactions energy: -133.034
where: short stacking energy: -49.751
Base-Backbone interact. energy: -0.446
local terms energy: -73.238544
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -14.466
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -13.130
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: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -202.415468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.629501 (E_RNA)
where:
Base-Base interactions energy: -130.312
where: short stacking energy: -51.658
Base-Backbone interact. energy: -0.272
local terms energy: -72.134677
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -18.470
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -10.221
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -172.181446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.181446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.127066 (E_RNA)
where:
Base-Base interactions energy: -117.164
where: short stacking energy: -39.442
Base-Backbone interact. energy: -0.624
local terms energy: -56.667527
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -13.036
flat angles C4'-P-C4' energy: -11.266
flat angles P-C4'-P energy: -7.966
tors. eta vs tors. theta energy: -10.951
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -181.650199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.650199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.641704 (E_RNA)
where:
Base-Base interactions energy: -123.982
where: short stacking energy: -43.970
Base-Backbone interact. energy: -0.144
local terms energy: -58.515162
where:
bonds (distance) C4'-P energy: -8.857
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -8.844
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: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -118.297972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.297972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.502221 (E_RNA)
where:
Base-Base interactions energy: -80.008
where: short stacking energy: -20.722
Base-Backbone interact. energy: -0.397
local terms energy: -43.097242
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -5.644
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -3.961
Dist. restrs. and SS energy: 5.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -267.336727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.967467 (E_RNA)
where:
Base-Base interactions energy: -177.220
where: short stacking energy: -86.163
Base-Backbone interact. energy: -0.012
local terms energy: -90.735396
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -26.072
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -199.399360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.399360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.529018 (E_RNA)
where:
Base-Base interactions energy: -139.226
where: short stacking energy: -53.351
Base-Backbone interact. energy: -1.039
local terms energy: -59.263345
where:
bonds (distance) C4'-P energy: -11.216
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -8.204
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -13.638
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: 7
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -210.224850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.224850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.912925 (E_RNA)
where:
Base-Base interactions energy: -134.273
where: short stacking energy: -48.912
Base-Backbone interact. energy: -0.539
local terms energy: -76.101291
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -10.825
tors. eta vs tors. theta energy: -16.490
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -210.525626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.654780 (E_RNA)
where:
Base-Base interactions energy: -142.531
where: short stacking energy: -51.805
Base-Backbone interact. energy: -0.162
local terms energy: -67.961358
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -15.313
flat angles C4'-P-C4' energy: -12.214
flat angles P-C4'-P energy: -10.960
tors. eta vs tors. theta energy: -14.254
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: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -168.981119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.981119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.502644 (E_RNA)
where:
Base-Base interactions energy: -118.799
where: short stacking energy: -41.711
Base-Backbone interact. energy: -0.731
local terms energy: -51.972150
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -3.635
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -186.302970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.302970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.586161 (E_RNA)
where:
Base-Base interactions energy: -125.167
where: short stacking energy: -45.402
Base-Backbone interact. energy: -0.222
local terms energy: -61.197295
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -9.666
flat angles C4'-P-C4' energy: -12.341
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -10.317
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -121.914871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.914871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.484403 (E_RNA)
where:
Base-Base interactions energy: -77.315
where: short stacking energy: -22.738
Base-Backbone interact. energy: -0.155
local terms energy: -47.071309
where:
bonds (distance) C4'-P energy: -11.306
bonds (distance) P-C4' energy: -8.794
flat angles C4'-P-C4' energy: -12.620
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -4.693
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -178.969348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.969348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.731857 (E_RNA)
where:
Base-Base interactions energy: -118.317
where: short stacking energy: -49.197
Base-Backbone interact. energy: -0.310
local terms energy: -61.105310
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -12.377
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -9.764
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -275.691465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.691465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.998078 (E_RNA)
where:
Base-Base interactions energy: -181.398
where: short stacking energy: -84.248
Base-Backbone interact. energy: -0.000
local terms energy: -94.599951
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -19.489
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -28.023
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: 7
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -235.295421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.295421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.551991 (E_RNA)
where:
Base-Base interactions energy: -151.022
where: short stacking energy: -61.483
Base-Backbone interact. energy: -0.358
local terms energy: -84.171820
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -16.133
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: 8
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -207.555161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.555161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.752350 (E_RNA)
where:
Base-Base interactions energy: -139.950
where: short stacking energy: -54.511
Base-Backbone interact. energy: 1.185
local terms energy: -69.336287
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -13.405
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -14.260
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -217.969032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.969032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.125874 (E_RNA)
where:
Base-Base interactions energy: -144.826
where: short stacking energy: -62.544
Base-Backbone interact. energy: -0.346
local terms energy: -72.954465
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -15.141
flat angles P-C4'-P energy: -10.754
tors. eta vs tors. theta energy: -15.049
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: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -197.310308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.310308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.370678 (E_RNA)
where:
Base-Base interactions energy: -127.187
where: short stacking energy: -41.982
Base-Backbone interact. energy: -0.855
local terms energy: -69.329001
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -10.118
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -11.063
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: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -174.091860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.895434 (E_RNA)
where:
Base-Base interactions energy: -118.172
where: short stacking energy: -47.492
Base-Backbone interact. energy: -0.227
local terms energy: -60.293488
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -8.456
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -8.897
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -133.894762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.894762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.692316 (E_RNA)
where:
Base-Base interactions energy: -80.367
where: short stacking energy: -25.056
Base-Backbone interact. energy: -0.174
local terms energy: -58.151713
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -17.400
flat angles C4'-P-C4' energy: -12.937
flat angles P-C4'-P energy: -8.682
tors. eta vs tors. theta energy: -3.929
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -171.406039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.406039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.823331 (E_RNA)
where:
Base-Base interactions energy: -113.167
where: short stacking energy: -38.653
Base-Backbone interact. energy: -0.445
local terms energy: -58.210605
where:
bonds (distance) C4'-P energy: -10.349
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -7.394
tors. eta vs tors. theta energy: -12.162
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -272.339028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.339028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.439318 (E_RNA)
where:
Base-Base interactions energy: -177.833
where: short stacking energy: -88.686
Base-Backbone interact. energy: -0.000
local terms energy: -94.606688
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -17.533
flat angles C4'-P-C4' energy: -19.819
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -26.029
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: 2, replica: 7
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -219.487898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.611497 (E_RNA)
where:
Base-Base interactions energy: -142.299
where: short stacking energy: -56.406
Base-Backbone interact. energy: -0.542
local terms energy: -76.769973
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -16.522
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -17.164
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -202.738156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.738156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.857957 (E_RNA)
where:
Base-Base interactions energy: -127.890
where: short stacking energy: -51.714
Base-Backbone interact. energy: -0.263
local terms energy: -74.704596
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -9.578
tors. eta vs tors. theta energy: -15.242
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: 5
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -211.936347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.366679 (E_RNA)
where:
Base-Base interactions energy: -141.957
where: short stacking energy: -57.768
Base-Backbone interact. energy: -0.228
local terms energy: -70.181424
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -19.102
flat angles C4'-P-C4' energy: -14.304
flat angles P-C4'-P energy: -6.334
tors. eta vs tors. theta energy: -13.812
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: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -194.460566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.460566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.072693 (E_RNA)
where:
Base-Base interactions energy: -124.508
where: short stacking energy: -51.688
Base-Backbone interact. energy: 0.879
local terms energy: -72.838162
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -13.564
flat angles C4'-P-C4' energy: -17.254
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -180.047781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.047781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.125859 (E_RNA)
where:
Base-Base interactions energy: -118.385
where: short stacking energy: -40.530
Base-Backbone interact. energy: -1.008
local terms energy: -60.732856
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -12.266
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -8.629
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: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -168.564684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.093670 (E_RNA)
where:
Base-Base interactions energy: -116.888
where: short stacking energy: -38.233
Base-Backbone interact. energy: -0.535
local terms energy: -51.670383
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -13.298
flat angles C4'-P-C4' energy: -8.990
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -9.786
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -141.537967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.537967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.966187 (E_RNA)
where:
Base-Base interactions energy: -81.115
where: short stacking energy: -27.753
Base-Backbone interact. energy: -0.545
local terms energy: -64.082504
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -10.918
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -8.692
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -274.189173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.189173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.435085 (E_RNA)
where:
Base-Base interactions energy: -176.645
where: short stacking energy: -87.245
Base-Backbone interact. energy: -0.001
local terms energy: -97.789551
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -17.172
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -26.632
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -211.931468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.931468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.119541 (E_RNA)
where:
Base-Base interactions energy: -135.084
where: short stacking energy: -55.771
Base-Backbone interact. energy: -0.531
local terms energy: -79.505089
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -18.741
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -208.294776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.294776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.411854 (E_RNA)
where:
Base-Base interactions energy: -137.287
where: short stacking energy: -53.365
Base-Backbone interact. energy: -0.241
local terms energy: -70.884689
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -12.980
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -210.288362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.288362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.716862 (E_RNA)
where:
Base-Base interactions energy: -132.565
where: short stacking energy: -45.059
Base-Backbone interact. energy: -0.296
local terms energy: -77.856576
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -17.370
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -13.806
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -197.126755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.126755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.390455 (E_RNA)
where:
Base-Base interactions energy: -130.477
where: short stacking energy: -51.324
Base-Backbone interact. energy: -0.167
local terms energy: -66.746495
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -12.824
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -12.691
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -195.871494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.871494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.308724 (E_RNA)
where:
Base-Base interactions energy: -130.555
where: short stacking energy: -48.556
Base-Backbone interact. energy: 0.273
local terms energy: -66.235280
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -19.222
flat angles C4'-P-C4' energy: -12.013
flat angles P-C4'-P energy: -4.843
tors. eta vs tors. theta energy: -12.469
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -190.401368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.548458 (E_RNA)
where:
Base-Base interactions energy: -137.403
where: short stacking energy: -51.791
Base-Backbone interact. energy: -0.703
local terms energy: -52.442531
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -7.093
flat angles C4'-P-C4' energy: -12.784
flat angles P-C4'-P energy: -8.136
tors. eta vs tors. theta energy: -11.193
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: 8, replica: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -129.585850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.585850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.566498 (E_RNA)
where:
Base-Base interactions energy: -81.758
where: short stacking energy: -29.378
Base-Backbone interact. energy: 0.217
local terms energy: -56.435086
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -10.257
flat angles P-C4'-P energy: -5.456
tors. eta vs tors. theta energy: -8.091
Dist. restrs. and SS energy: 7.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -267.426888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.426888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.712543 (E_RNA)
where:
Base-Base interactions energy: -177.241
where: short stacking energy: -86.211
Base-Backbone interact. energy: -0.001
local terms energy: -90.469846
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -23.544
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: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -211.997900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.997900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.245594 (E_RNA)
where:
Base-Base interactions energy: -137.781
where: short stacking energy: -58.375
Base-Backbone interact. energy: -0.653
local terms energy: -75.811188
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -12.768
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -7.867
tors. eta vs tors. theta energy: -18.075
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -219.209930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.209930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.456629 (E_RNA)
where:
Base-Base interactions energy: -139.101
where: short stacking energy: -56.317
Base-Backbone interact. energy: -0.469
local terms energy: -80.491153
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -17.603
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -14.055
Dist. restrs. and SS energy: 0.247 (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: 8
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -207.905471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.136288 (E_RNA)
where:
Base-Base interactions energy: -138.826
where: short stacking energy: -56.619
Base-Backbone interact. energy: 0.501
local terms energy: -69.913074
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -17.813
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -10.425
tors. eta vs tors. theta energy: -11.501
Dist. restrs. and SS energy: 0.231 (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: 4
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -190.720726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.720726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.046264 (E_RNA)
where:
Base-Base interactions energy: -137.090
where: short stacking energy: -53.070
Base-Backbone interact. energy: 0.995
local terms energy: -55.405284
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -12.561
flat angles C4'-P-C4' energy: -13.045
flat angles P-C4'-P energy: -7.091
tors. eta vs tors. theta energy: -9.971
Dist. restrs. and SS energy: 0.326 (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: 6
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -188.959115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.507600 (E_RNA)
where:
Base-Base interactions energy: -125.605
where: short stacking energy: -50.581
Base-Backbone interact. energy: -0.351
local terms energy: -63.887296
where:
bonds (distance) C4'-P energy: -11.317
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -15.669
flat angles P-C4'-P energy: -9.918
tors. eta vs tors. theta energy: -10.383
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -192.488730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.488730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.782612 (E_RNA)
where:
Base-Base interactions energy: -127.343
where: short stacking energy: -46.376
Base-Backbone interact. energy: -0.311
local terms energy: -65.128748
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -10.189
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -8.840
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: 8, replica: 1
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -140.925337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.925337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.061464 (E_RNA)
where:
Base-Base interactions energy: -97.882
where: short stacking energy: -33.182
Base-Backbone interact. energy: -0.274
local terms energy: -49.710191
where:
bonds (distance) C4'-P energy: -9.222
bonds (distance) P-C4' energy: -13.451
flat angles C4'-P-C4' energy: -11.986
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -2.724
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -270.005078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.208172 (E_RNA)
where:
Base-Base interactions energy: -177.071
where: short stacking energy: -82.838
Base-Backbone interact. energy: -0.001
local terms energy: -93.136274
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -24.463
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: 5
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -221.510723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.672039 (E_RNA)
where:
Base-Base interactions energy: -144.259
where: short stacking energy: -61.687
Base-Backbone interact. energy: -0.211
local terms energy: -77.522415
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -14.990
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -211.414789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.414789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.414789 (E_RNA)
where:
Base-Base interactions energy: -133.433
where: short stacking energy: -52.681
Base-Backbone interact. energy: -0.786
local terms energy: -77.195435
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -11.950
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -16.756
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: 8
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -200.404711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.404711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.137044 (E_RNA)
where:
Base-Base interactions energy: -128.740
where: short stacking energy: -54.140
Base-Backbone interact. energy: -0.573
local terms energy: -72.767573
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -12.173
flat angles P-C4'-P energy: -6.614
tors. eta vs tors. theta energy: -17.902
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -207.110027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.110027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.306693 (E_RNA)
where:
Base-Base interactions energy: -139.655
where: short stacking energy: -55.748
Base-Backbone interact. energy: -0.641
local terms energy: -69.272028
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -13.181
flat angles C4'-P-C4' energy: -17.355
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -11.504
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -176.110169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.804907 (E_RNA)
where:
Base-Base interactions energy: -107.224
where: short stacking energy: -36.388
Base-Backbone interact. energy: -0.843
local terms energy: -68.737816
where:
bonds (distance) C4'-P energy: -17.023
bonds (distance) P-C4' energy: -14.598
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -10.858
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -187.633168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.633168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.325336 (E_RNA)
where:
Base-Base interactions energy: -119.819
where: short stacking energy: -46.591
Base-Backbone interact. energy: -0.165
local terms energy: -68.553653
where:
bonds (distance) C4'-P energy: -6.994
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -16.900
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -119.747777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.619815 (E_RNA)
where:
Base-Base interactions energy: -79.668
where: short stacking energy: -35.303
Base-Backbone interact. energy: -0.717
local terms energy: -52.233991
where:
bonds (distance) C4'-P energy: -11.457
bonds (distance) P-C4' energy: -12.405
flat angles C4'-P-C4' energy: -15.581
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -0.786
Dist. restrs. and SS energy: 12.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -273.807599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.987291 (E_RNA)
where:
Base-Base interactions energy: -184.264
where: short stacking energy: -85.405
Base-Backbone interact. energy: -0.001
local terms energy: -89.722915
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -18.582
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -26.859
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: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -216.692412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.840717 (E_RNA)
where:
Base-Base interactions energy: -143.635
where: short stacking energy: -58.598
Base-Backbone interact. energy: -0.153
local terms energy: -74.489418
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -15.767
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -16.426
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -210.254421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.254421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.921748 (E_RNA)
where:
Base-Base interactions energy: -143.873
where: short stacking energy: -60.681
Base-Backbone interact. energy: -0.356
local terms energy: -66.858478
where:
bonds (distance) C4'-P energy: -13.328
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -8.323
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -187.248106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.968845 (E_RNA)
where:
Base-Base interactions energy: -128.439
where: short stacking energy: -52.364
Base-Backbone interact. energy: -0.153
local terms energy: -59.376104
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -14.285
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -12.162
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: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -193.894784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.963643 (E_RNA)
where:
Base-Base interactions energy: -128.361
where: short stacking energy: -47.566
Base-Backbone interact. energy: -0.862
local terms energy: -65.740668
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -13.551
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -8.934
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -189.067679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.067679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.470655 (E_RNA)
where:
Base-Base interactions energy: -128.585
where: short stacking energy: -41.422
Base-Backbone interact. energy: -1.046
local terms energy: -59.839954
where:
bonds (distance) C4'-P energy: -13.947
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -9.632
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -10.990
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: 6
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -169.653336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.098340 (E_RNA)
where:
Base-Base interactions energy: -114.316
where: short stacking energy: -43.357
Base-Backbone interact. energy: 0.977
local terms energy: -59.223883
where:
bonds (distance) C4'-P energy: -15.706
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -13.534
flat angles P-C4'-P energy: -7.146
tors. eta vs tors. theta energy: -6.642
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -113.083778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.083778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.151664 (E_RNA)
where:
Base-Base interactions energy: -75.733
where: short stacking energy: -26.847
Base-Backbone interact. energy: -0.225
local terms energy: -47.193704
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -9.385
flat angles C4'-P-C4' energy: -6.725
flat angles P-C4'-P energy: -12.679
tors. eta vs tors. theta energy: -0.749
Dist. restrs. and SS energy: 10.068 (S_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: 131
Temperature: 0.900000
Total energy: -269.766433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.766433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.813312 (E_RNA)
where:
Base-Base interactions energy: -180.059
where: short stacking energy: -87.931
Base-Backbone interact. energy: -0.001
local terms energy: -89.753259
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -14.779
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -27.190
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -222.246959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.246959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.944704 (E_RNA)
where:
Base-Base interactions energy: -147.496
where: short stacking energy: -60.392
Base-Backbone interact. energy: -0.604
local terms energy: -74.844015
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -14.164
flat angles P-C4'-P energy: -10.159
tors. eta vs tors. theta energy: -18.036
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: 5
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -212.488828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.571456 (E_RNA)
where:
Base-Base interactions energy: -139.706
where: short stacking energy: -56.238
Base-Backbone interact. energy: -0.116
local terms energy: -74.705320
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -15.293
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -196.263672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.263672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.453325 (E_RNA)
where:
Base-Base interactions energy: -126.986
where: short stacking energy: -45.866
Base-Backbone interact. energy: -0.866
local terms energy: -69.600974
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -10.718
Dist. restrs. and SS energy: 1.190 (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: 7
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -182.161781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.579748 (E_RNA)
where:
Base-Base interactions energy: -118.680
where: short stacking energy: -55.908
Base-Backbone interact. energy: -0.790
local terms energy: -64.109759
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -6.402
tors. eta vs tors. theta energy: -12.030
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -192.953490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.032351 (E_RNA)
where:
Base-Base interactions energy: -124.184
where: short stacking energy: -40.742
Base-Backbone interact. energy: -0.317
local terms energy: -69.729585
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -14.652
flat angles C4'-P-C4' energy: -13.834
flat angles P-C4'-P energy: -10.410
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -163.938954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.283135 (E_RNA)
where:
Base-Base interactions energy: -105.677
where: short stacking energy: -37.503
Base-Backbone interact. energy: -0.134
local terms energy: -59.472318
where:
bonds (distance) C4'-P energy: -10.692
bonds (distance) P-C4' energy: -17.249
flat angles C4'-P-C4' energy: -11.536
flat angles P-C4'-P energy: -7.400
tors. eta vs tors. theta energy: -12.595
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -140.947991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.109552 (E_RNA)
where:
Base-Base interactions energy: -101.738
where: short stacking energy: -30.781
Base-Backbone interact. energy: -0.204
local terms energy: -45.501964
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -9.859
flat angles P-C4'-P energy: -4.399
tors. eta vs tors. theta energy: -4.175
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -272.777004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.821675 (E_RNA)
where:
Base-Base interactions energy: -178.767
where: short stacking energy: -86.015
Base-Backbone interact. energy: -0.018
local terms energy: -94.036512
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -20.001
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -28.445
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: 2, replica: 8
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -221.722572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.722572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.920881 (E_RNA)
where:
Base-Base interactions energy: -142.619
where: short stacking energy: -60.456
Base-Backbone interact. energy: -0.351
local terms energy: -78.950760
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -15.821
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -17.056
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: 2
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -192.165216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.165216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.256139 (E_RNA)
where:
Base-Base interactions energy: -120.845
where: short stacking energy: -42.082
Base-Backbone interact. energy: 1.148
local terms energy: -72.559321
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -13.848
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -9.507
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: 5
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -218.851141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.919451 (E_RNA)
where:
Base-Base interactions energy: -141.612
where: short stacking energy: -60.521
Base-Backbone interact. energy: 0.692
local terms energy: -79.293223
where:
bonds (distance) C4'-P energy: -15.952
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -18.598
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -18.572
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -197.760224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.760224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.218410 (E_RNA)
where:
Base-Base interactions energy: -131.737
where: short stacking energy: -50.098
Base-Backbone interact. energy: -0.420
local terms energy: -66.236208
where:
bonds (distance) C4'-P energy: -10.364
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -13.182
flat angles P-C4'-P energy: -8.683
tors. eta vs tors. theta energy: -14.730
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -180.676890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.131053 (E_RNA)
where:
Base-Base interactions energy: -120.301
where: short stacking energy: -54.854
Base-Backbone interact. energy: 0.417
local terms energy: -62.246926
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -8.884
flat angles P-C4'-P energy: -6.461
tors. eta vs tors. theta energy: -15.386
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -157.348212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.512792 (E_RNA)
where:
Base-Base interactions energy: -90.679
where: short stacking energy: -33.540
Base-Backbone interact. energy: -0.046
local terms energy: -71.591445
where:
bonds (distance) C4'-P energy: -12.220
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -19.227
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -12.539
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -116.702007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.649239 (E_RNA)
where:
Base-Base interactions energy: -69.889
where: short stacking energy: -20.847
Base-Backbone interact. energy: 0.462
local terms energy: -58.222335
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -2.905
Dist. restrs. and SS energy: 10.947 (S_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: 133
Temperature: 0.900000
Total energy: -274.247497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.247497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.421317 (E_RNA)
where:
Base-Base interactions energy: -184.057
where: short stacking energy: -88.982
Base-Backbone interact. energy: -0.000
local terms energy: -90.364489
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -14.453
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -14.196
tors. eta vs tors. theta energy: -27.266
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: 8
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -220.816034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.422637 (E_RNA)
where:
Base-Base interactions energy: -146.603
where: short stacking energy: -63.649
Base-Backbone interact. energy: -0.301
local terms energy: -74.518152
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -15.520
flat angles C4'-P-C4' energy: -14.996
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -17.613
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -196.101127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.605494 (E_RNA)
where:
Base-Base interactions energy: -130.876
where: short stacking energy: -44.408
Base-Backbone interact. energy: -0.827
local terms energy: -64.902748
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -5.422
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: 4, replica: 4
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -209.757498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.757498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.896696 (E_RNA)
where:
Base-Base interactions energy: -142.058
where: short stacking energy: -57.640
Base-Backbone interact. energy: 1.832
local terms energy: -70.670982
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -8.583
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -15.306
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -206.869890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.869890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.982606 (E_RNA)
where:
Base-Base interactions energy: -144.455
where: short stacking energy: -58.338
Base-Backbone interact. energy: 1.314
local terms energy: -64.729203
where:
bonds (distance) C4'-P energy: -9.826
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -12.543
flat angles P-C4'-P energy: -8.196
tors. eta vs tors. theta energy: -16.828
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -174.186146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.186146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.919131 (E_RNA)
where:
Base-Base interactions energy: -110.908
where: short stacking energy: -45.826
Base-Backbone interact. energy: -0.702
local terms energy: -63.309238
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -9.672
flat angles C4'-P-C4' energy: -14.146
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -9.889
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: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -142.074513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.074513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.993931 (E_RNA)
where:
Base-Base interactions energy: -86.485
where: short stacking energy: -39.820
Base-Backbone interact. energy: -0.034
local terms energy: -61.018806
where:
bonds (distance) C4'-P energy: -13.306
bonds (distance) P-C4' energy: -13.921
flat angles C4'-P-C4' energy: -11.836
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -10.050
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -111.517849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.517849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.470672 (E_RNA)
where:
Base-Base interactions energy: -73.622
where: short stacking energy: -25.907
Base-Backbone interact. energy: -0.110
local terms energy: -49.738242
where:
bonds (distance) C4'-P energy: -12.203
bonds (distance) P-C4' energy: -13.559
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -7.035
tors. eta vs tors. theta energy: -2.755
Dist. restrs. and SS energy: 11.953 (S_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: 134
Temperature: 0.900000
Total energy: -273.562974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.562974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.806846 (E_RNA)
where:
Base-Base interactions energy: -186.303
where: short stacking energy: -89.161
Base-Backbone interact. energy: -0.000
local terms energy: -87.504069
where:
bonds (distance) C4'-P energy: -10.445
bonds (distance) P-C4' energy: -17.567
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -26.590
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: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -213.931324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.315013 (E_RNA)
where:
Base-Base interactions energy: -136.195
where: short stacking energy: -59.933
Base-Backbone interact. energy: -0.420
local terms energy: -77.700341
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -10.278
tors. eta vs tors. theta energy: -18.171
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -204.300935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.617266 (E_RNA)
where:
Base-Base interactions energy: -134.469
where: short stacking energy: -47.055
Base-Backbone interact. energy: -0.329
local terms energy: -69.818727
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -9.236
tors. eta vs tors. theta energy: -12.538
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: 134
Temperature: 1.092857
Total energy: -208.703551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.703551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.124140 (E_RNA)
where:
Base-Base interactions energy: -133.982
where: short stacking energy: -51.937
Base-Backbone interact. energy: -0.746
local terms energy: -74.396270
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -11.072
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: 5
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -200.918373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.722350 (E_RNA)
where:
Base-Base interactions energy: -136.784
where: short stacking energy: -63.012
Base-Backbone interact. energy: -0.379
local terms energy: -64.717718
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -10.128
flat angles C4'-P-C4' energy: -14.183
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -16.765
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -180.778781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.778781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.248057 (E_RNA)
where:
Base-Base interactions energy: -120.698
where: short stacking energy: -47.705
Base-Backbone interact. energy: -0.955
local terms energy: -59.594847
where:
bonds (distance) C4'-P energy: -12.378
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -11.850
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -10.323
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: 7, replica: 6
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -180.131715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.131715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.828070 (E_RNA)
where:
Base-Base interactions energy: -112.305
where: short stacking energy: -51.251
Base-Backbone interact. energy: -0.117
local terms energy: -68.781206
where:
bonds (distance) C4'-P energy: -12.269
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -13.551
flat angles P-C4'-P energy: -7.347
tors. eta vs tors. theta energy: -16.183
Dist. restrs. and SS energy: 0.696 (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: 1
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -120.944137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.944137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.040974 (E_RNA)
where:
Base-Base interactions energy: -69.020
where: short stacking energy: -20.380
Base-Backbone interact. energy: -0.358
local terms energy: -56.662646
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -13.047
flat angles P-C4'-P energy: -9.014
tors. eta vs tors. theta energy: -1.578
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -278.107691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.167761 (E_RNA)
where:
Base-Base interactions energy: -184.392
where: short stacking energy: -90.482
Base-Backbone interact. energy: -0.000
local terms energy: -93.775095
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -28.085
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: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -214.623567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.623567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.941897 (E_RNA)
where:
Base-Base interactions energy: -142.920
where: short stacking energy: -66.424
Base-Backbone interact. energy: 0.182
local terms energy: -72.203247
where:
bonds (distance) C4'-P energy: -11.946
bonds (distance) P-C4' energy: -14.333
flat angles C4'-P-C4' energy: -15.197
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -17.014
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -208.606416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.606416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.723268 (E_RNA)
where:
Base-Base interactions energy: -138.149
where: short stacking energy: -58.357
Base-Backbone interact. energy: 0.306
local terms energy: -70.879875
where:
bonds (distance) C4'-P energy: -13.063
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -13.081
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -12.514
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -238.280243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.280243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.713273 (E_RNA)
where:
Base-Base interactions energy: -155.749
where: short stacking energy: -71.555
Base-Backbone interact. energy: -0.365
local terms energy: -82.599087
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -16.577
flat angles C4'-P-C4' energy: -15.227
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -21.158
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: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -203.790350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.790350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.870800 (E_RNA)
where:
Base-Base interactions energy: -127.593
where: short stacking energy: -45.574
Base-Backbone interact. energy: -0.716
local terms energy: -75.562031
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -10.608
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: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -172.501707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.501707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.632455 (E_RNA)
where:
Base-Base interactions energy: -113.193
where: short stacking energy: -44.144
Base-Backbone interact. energy: -0.989
local terms energy: -60.450047
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -12.430
flat angles C4'-P-C4' energy: -15.819
flat angles P-C4'-P energy: -0.669
tors. eta vs tors. theta energy: -14.427
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -189.284968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.284968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.099360 (E_RNA)
where:
Base-Base interactions energy: -123.386
where: short stacking energy: -46.479
Base-Backbone interact. energy: 2.008
local terms energy: -69.721861
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -13.258
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -112.589665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.589665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.452861 (E_RNA)
where:
Base-Base interactions energy: -70.196
where: short stacking energy: -19.252
Base-Backbone interact. energy: -1.165
local terms energy: -47.092122
where:
bonds (distance) C4'-P energy: -10.915
bonds (distance) P-C4' energy: -10.769
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -7.495
tors. eta vs tors. theta energy: -3.814
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -270.889802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.889802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.299020 (E_RNA)
where:
Base-Base interactions energy: -185.358
where: short stacking energy: -91.439
Base-Backbone interact. energy: -0.000
local terms energy: -85.940776
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -14.283
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -27.923
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: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -194.011900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.011900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.432579 (E_RNA)
where:
Base-Base interactions energy: -126.320
where: short stacking energy: -55.240
Base-Backbone interact. energy: -0.367
local terms energy: -70.745570
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -13.480
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -12.073
Dist. restrs. and SS energy: 3.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -229.815309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.815309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.651685 (E_RNA)
where:
Base-Base interactions energy: -155.474
where: short stacking energy: -68.804
Base-Backbone interact. energy: -0.333
local terms energy: -78.668848
where:
bonds (distance) C4'-P energy: -11.600
bonds (distance) P-C4' energy: -14.267
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -14.722
tors. eta vs tors. theta energy: -21.253
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -199.382397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.382397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.157424 (E_RNA)
where:
Base-Base interactions energy: -133.964
where: short stacking energy: -50.562
Base-Backbone interact. energy: -0.818
local terms energy: -65.374884
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -12.963
flat angles P-C4'-P energy: -6.074
tors. eta vs tors. theta energy: -14.253
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -202.070470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.975852 (E_RNA)
where:
Base-Base interactions energy: -123.468
where: short stacking energy: -55.348
Base-Backbone interact. energy: 0.243
local terms energy: -80.750854
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -15.418
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -11.020
tors. eta vs tors. theta energy: -20.482
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -194.596383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.596383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.379728 (E_RNA)
where:
Base-Base interactions energy: -133.620
where: short stacking energy: -48.002
Base-Backbone interact. energy: 1.070
local terms energy: -62.829473
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -11.383
flat angles C4'-P-C4' energy: -12.844
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -10.003
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: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -194.381281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.870354 (E_RNA)
where:
Base-Base interactions energy: -134.044
where: short stacking energy: -55.075
Base-Backbone interact. energy: -0.732
local terms energy: -60.094470
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -16.669
flat angles C4'-P-C4' energy: -8.547
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -9.353
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: 8, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -152.102948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.907760 (E_RNA)
where:
Base-Base interactions energy: -97.997
where: short stacking energy: -31.146
Base-Backbone interact. energy: -0.998
local terms energy: -54.913611
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -13.616
flat angles P-C4'-P energy: -2.113
tors. eta vs tors. theta energy: -7.427
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -267.388997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.388997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.430943 (E_RNA)
where:
Base-Base interactions energy: -175.866
where: short stacking energy: -85.073
Base-Backbone interact. energy: -0.000
local terms energy: -91.564598
where:
bonds (distance) C4'-P energy: -17.780
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -18.489
flat angles P-C4'-P energy: -10.560
tors. eta vs tors. theta energy: -27.287
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: 5
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -232.997773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.133660 (E_RNA)
where:
Base-Base interactions energy: -152.045
where: short stacking energy: -64.573
Base-Backbone interact. energy: -0.216
local terms energy: -82.013568
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -19.038
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -21.397
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -197.915006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.915006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.357968 (E_RNA)
where:
Base-Base interactions energy: -131.687
where: short stacking energy: -54.336
Base-Backbone interact. energy: -0.506
local terms energy: -66.164487
where:
bonds (distance) C4'-P energy: -12.372
bonds (distance) P-C4' energy: -14.735
flat angles C4'-P-C4' energy: -11.923
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -17.388
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: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -206.754868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.154321 (E_RNA)
where:
Base-Base interactions energy: -132.768
where: short stacking energy: -60.060
Base-Backbone interact. energy: -0.216
local terms energy: -74.169901
where:
bonds (distance) C4'-P energy: -15.140
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -17.534
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -209.838402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.838402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.179951 (E_RNA)
where:
Base-Base interactions energy: -135.122
where: short stacking energy: -49.253
Base-Backbone interact. energy: -0.880
local terms energy: -74.177729
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -16.217
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -10.679
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -183.992552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.992552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.220101 (E_RNA)
where:
Base-Base interactions energy: -128.573
where: short stacking energy: -49.483
Base-Backbone interact. energy: -0.589
local terms energy: -55.058109
where:
bonds (distance) C4'-P energy: -10.203
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -11.776
flat angles P-C4'-P energy: -6.607
tors. eta vs tors. theta energy: -11.512
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -184.354327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.354327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.827627 (E_RNA)
where:
Base-Base interactions energy: -130.672
where: short stacking energy: -49.752
Base-Backbone interact. energy: -0.470
local terms energy: -53.685387
where:
bonds (distance) C4'-P energy: -12.605
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -1.467
tors. eta vs tors. theta energy: -10.698
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -119.898286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.898286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.679790 (E_RNA)
where:
Base-Base interactions energy: -70.631
where: short stacking energy: -22.940
Base-Backbone interact. energy: -0.482
local terms energy: -57.567349
where:
bonds (distance) C4'-P energy: -9.599
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -5.603
Dist. restrs. and SS energy: 8.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -240.678864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.191070 (E_RNA)
where:
Base-Base interactions energy: -163.875
where: short stacking energy: -73.660
Base-Backbone interact. energy: -0.299
local terms energy: -78.403462
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -17.162
flat angles C4'-P-C4' energy: -14.406
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -22.505
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -265.404117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.404117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.437135 (E_RNA)
where:
Base-Base interactions energy: -177.323
where: short stacking energy: -84.726
Base-Backbone interact. energy: -0.000
local terms energy: -88.113392
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -13.431
tors. eta vs tors. theta energy: -27.588
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: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -210.564166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.732257 (E_RNA)
where:
Base-Base interactions energy: -136.974
where: short stacking energy: -63.043
Base-Backbone interact. energy: -0.368
local terms energy: -74.678481
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -13.781
flat angles P-C4'-P energy: -6.701
tors. eta vs tors. theta energy: -19.782
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -199.194927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.194927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.128488 (E_RNA)
where:
Base-Base interactions energy: -129.737
where: short stacking energy: -48.272
Base-Backbone interact. energy: -0.940
local terms energy: -69.452145
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -15.994
flat angles C4'-P-C4' energy: -7.856
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -15.575
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -210.173938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.173938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.404656 (E_RNA)
where:
Base-Base interactions energy: -136.776
where: short stacking energy: -50.299
Base-Backbone interact. energy: -0.512
local terms energy: -73.116888
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -19.100
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -11.972
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: 138
Temperature: 1.221429
Total energy: -182.921280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.921280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.159485 (E_RNA)
where:
Base-Base interactions energy: -122.065
where: short stacking energy: -53.131
Base-Backbone interact. energy: -0.534
local terms energy: -62.560131
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -7.655
tors. eta vs tors. theta energy: -10.409
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -191.475071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.475071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.310318 (E_RNA)
where:
Base-Base interactions energy: -122.145
where: short stacking energy: -50.638
Base-Backbone interact. energy: -0.347
local terms energy: -69.817756
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -15.388
Dist. restrs. and SS energy: 0.835 (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: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -156.293985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.293985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.501381 (E_RNA)
where:
Base-Base interactions energy: -105.440
where: short stacking energy: -37.119
Base-Backbone interact. energy: -0.692
local terms energy: -54.369265
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -9.624
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -9.237
tors. eta vs tors. theta energy: -7.709
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -242.964599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.141774 (E_RNA)
where:
Base-Base interactions energy: -165.422
where: short stacking energy: -75.595
Base-Backbone interact. energy: -0.436
local terms energy: -77.899424
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -7.362
tors. eta vs tors. theta energy: -22.775
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -269.677766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.677766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.213641 (E_RNA)
where:
Base-Base interactions energy: -182.943
where: short stacking energy: -90.623
Base-Backbone interact. energy: -0.000
local terms energy: -87.270336
where:
bonds (distance) C4'-P energy: -15.615
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -17.954
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -27.180
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: 6
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -218.016194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.602232 (E_RNA)
where:
Base-Base interactions energy: -149.022
where: short stacking energy: -67.889
Base-Backbone interact. energy: -0.325
local terms energy: -69.255079
where:
bonds (distance) C4'-P energy: -15.251
bonds (distance) P-C4' energy: -12.661
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -18.542
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -200.985063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.985063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.141154 (E_RNA)
where:
Base-Base interactions energy: -132.228
where: short stacking energy: -52.784
Base-Backbone interact. energy: -0.776
local terms energy: -69.137241
where:
bonds (distance) C4'-P energy: -11.790
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -7.118
tors. eta vs tors. theta energy: -15.848
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -190.997321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.997321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.377928 (E_RNA)
where:
Base-Base interactions energy: -135.043
where: short stacking energy: -46.832
Base-Backbone interact. energy: 0.462
local terms energy: -56.797435
where:
bonds (distance) C4'-P energy: -9.105
bonds (distance) P-C4' energy: -12.187
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -10.569
tors. eta vs tors. theta energy: -5.621
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -195.077175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.688685 (E_RNA)
where:
Base-Base interactions energy: -139.508
where: short stacking energy: -59.133
Base-Backbone interact. energy: -0.360
local terms energy: -57.677170
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -14.455
flat angles C4'-P-C4' energy: -14.025
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: -11.927
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -173.274986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.274986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.170280 (E_RNA)
where:
Base-Base interactions energy: -116.890
where: short stacking energy: -40.601
Base-Backbone interact. energy: -0.348
local terms energy: -57.933064
where:
bonds (distance) C4'-P energy: -10.301
bonds (distance) P-C4' energy: -12.185
flat angles C4'-P-C4' energy: -11.833
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -10.455
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -145.852008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.373349 (E_RNA)
where:
Base-Base interactions energy: -91.868
where: short stacking energy: -28.315
Base-Backbone interact. energy: -0.439
local terms energy: -58.066720
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -14.104
flat angles C4'-P-C4' energy: -13.807
flat angles P-C4'-P energy: -11.304
tors. eta vs tors. theta energy: -2.848
Dist. restrs. and SS energy: 4.521 (S_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: 140
Temperature: 0.900000
Total energy: -276.009744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.009744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.053537 (E_RNA)
where:
Base-Base interactions energy: -184.914
where: short stacking energy: -88.132
Base-Backbone interact. energy: -0.001
local terms energy: -91.139036
where:
bonds (distance) C4'-P energy: -14.369
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -20.104
flat angles P-C4'-P energy: -9.006
tors. eta vs tors. theta energy: -27.516
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: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -235.668450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.668450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.778164 (E_RNA)
where:
Base-Base interactions energy: -158.552
where: short stacking energy: -67.801
Base-Backbone interact. energy: -0.140
local terms energy: -78.183816
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -12.698
flat angles C4'-P-C4' energy: -16.505
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -19.302
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -201.430723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.586396 (E_RNA)
where:
Base-Base interactions energy: -132.485
where: short stacking energy: -51.810
Base-Backbone interact. energy: -0.389
local terms energy: -71.604515
where:
bonds (distance) C4'-P energy: -16.969
bonds (distance) P-C4' energy: -14.503
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -10.050
tors. eta vs tors. theta energy: -14.007
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -210.272582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.272582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.679336 (E_RNA)
where:
Base-Base interactions energy: -136.747
where: short stacking energy: -51.389
Base-Backbone interact. energy: -0.834
local terms energy: -73.098083
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -17.382
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -202.012296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.308442 (E_RNA)
where:
Base-Base interactions energy: -132.388
where: short stacking energy: -47.370
Base-Backbone interact. energy: -1.238
local terms energy: -68.682358
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -9.478
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: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -185.023490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.023490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.652809 (E_RNA)
where:
Base-Base interactions energy: -123.979
where: short stacking energy: -45.942
Base-Backbone interact. energy: 0.839
local terms energy: -62.513241
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -13.305
flat angles C4'-P-C4' energy: -11.576
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -14.279
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: 7, replica: 1
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -179.936416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.936416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.708240 (E_RNA)
where:
Base-Base interactions energy: -125.095
where: short stacking energy: -54.631
Base-Backbone interact. energy: 1.059
local terms energy: -58.672059
where:
bonds (distance) C4'-P energy: -10.049
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -10.554
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -173.450226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.450226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.346253 (E_RNA)
where:
Base-Base interactions energy: -114.398
where: short stacking energy: -39.834
Base-Backbone interact. energy: -0.426
local terms energy: -59.521907
where:
bonds (distance) C4'-P energy: -5.960
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -13.128
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -11.026
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: 3
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -260.826325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.247159 (E_RNA)
where:
Base-Base interactions energy: -167.432
where: short stacking energy: -82.548
Base-Backbone interact. energy: -0.001
local terms energy: -93.970450
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -9.565
tors. eta vs tors. theta energy: -26.416
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -209.545312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.777820 (E_RNA)
where:
Base-Base interactions energy: -141.214
where: short stacking energy: -55.313
Base-Backbone interact. energy: -0.547
local terms energy: -68.016986
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -15.271
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: 5
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -233.280859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.280859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.764441 (E_RNA)
where:
Base-Base interactions energy: -151.124
where: short stacking energy: -66.371
Base-Backbone interact. energy: -0.253
local terms energy: -82.387315
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -17.127
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: 4, replica: 8
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -200.443416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.443416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.734394 (E_RNA)
where:
Base-Base interactions energy: -135.410
where: short stacking energy: -53.334
Base-Backbone interact. energy: -0.527
local terms energy: -64.798006
where:
bonds (distance) C4'-P energy: -12.637
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -15.892
flat angles P-C4'-P energy: -6.886
tors. eta vs tors. theta energy: -13.997
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: 5, replica: 2
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -205.897385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.897385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.647617 (E_RNA)
where:
Base-Base interactions energy: -133.009
where: short stacking energy: -53.152
Base-Backbone interact. energy: -0.937
local terms energy: -72.701478
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -17.467
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -11.176
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: 6, replica: 1
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -181.997747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.997747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.511018 (E_RNA)
where:
Base-Base interactions energy: -130.250
where: short stacking energy: -50.245
Base-Backbone interact. energy: 0.264
local terms energy: -56.525443
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -13.471
flat angles C4'-P-C4' energy: -12.866
flat angles P-C4'-P energy: -1.878
tors. eta vs tors. theta energy: -13.138
Dist. restrs. and SS energy: 4.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -166.909243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.909243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.139817 (E_RNA)
where:
Base-Base interactions energy: -119.485
where: short stacking energy: -43.062
Base-Backbone interact. energy: -0.105
local terms energy: -48.549893
where:
bonds (distance) C4'-P energy: -7.359
bonds (distance) P-C4' energy: -13.407
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -6.956
tors. eta vs tors. theta energy: -9.026
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -162.814179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.365204 (E_RNA)
where:
Base-Base interactions energy: -102.724
where: short stacking energy: -35.108
Base-Backbone interact. energy: 2.258
local terms energy: -66.241645
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -6.525
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -272.739102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.739102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.783736 (E_RNA)
where:
Base-Base interactions energy: -187.036
where: short stacking energy: -91.125
Base-Backbone interact. energy: -0.001
local terms energy: -85.746802
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -14.516
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -26.976
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: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -211.699042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.993934 (E_RNA)
where:
Base-Base interactions energy: -139.427
where: short stacking energy: -57.038
Base-Backbone interact. energy: -0.489
local terms energy: -72.369307
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -12.677
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -15.141
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -228.469685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.469685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.650506 (E_RNA)
where:
Base-Base interactions energy: -156.865
where: short stacking energy: -70.528
Base-Backbone interact. energy: -0.420
local terms energy: -71.788010
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -10.876
flat angles C4'-P-C4' energy: -18.731
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -21.253
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -203.107515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.107515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.984823 (E_RNA)
where:
Base-Base interactions energy: -131.353
where: short stacking energy: -53.842
Base-Backbone interact. energy: -0.031
local terms energy: -72.601491
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -14.548
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -179.162203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.162203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.571244 (E_RNA)
where:
Base-Base interactions energy: -115.068
where: short stacking energy: -46.268
Base-Backbone interact. energy: -0.740
local terms energy: -63.763510
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -18.782
flat angles C4'-P-C4' energy: -17.239
flat angles P-C4'-P energy: -6.290
tors. eta vs tors. theta energy: -7.873
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: 6, replica: 1
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -186.004609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.596242 (E_RNA)
where:
Base-Base interactions energy: -120.811
where: short stacking energy: -52.465
Base-Backbone interact. energy: -0.845
local terms energy: -69.056855
where:
bonds (distance) C4'-P energy: -11.776
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -15.946
flat angles P-C4'-P energy: -6.364
tors. eta vs tors. theta energy: -14.936
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -159.236409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.138910 (E_RNA)
where:
Base-Base interactions energy: -110.809
where: short stacking energy: -38.244
Base-Backbone interact. energy: -0.334
local terms energy: -48.995292
where:
bonds (distance) C4'-P energy: -10.728
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -10.979
flat angles P-C4'-P energy: -5.310
tors. eta vs tors. theta energy: -6.863
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -138.179207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.179207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.353827 (E_RNA)
where:
Base-Base interactions energy: -94.185
where: short stacking energy: -34.598
Base-Backbone interact. energy: 5.415
local terms energy: -51.583456
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -12.503
flat angles C4'-P-C4' energy: -9.926
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -6.457
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -276.189894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.380115 (E_RNA)
where:
Base-Base interactions energy: -188.589
where: short stacking energy: -88.404
Base-Backbone interact. energy: -0.001
local terms energy: -88.053162
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -14.871
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -27.575
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -236.981101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.981101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.177838 (E_RNA)
where:
Base-Base interactions energy: -157.643
where: short stacking energy: -66.137
Base-Backbone interact. energy: -0.249
local terms energy: -79.481981
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -17.837
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -221.582495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.950998 (E_RNA)
where:
Base-Base interactions energy: -142.578
where: short stacking energy: -64.359
Base-Backbone interact. energy: -0.161
local terms energy: -79.211512
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -13.173
flat angles C4'-P-C4' energy: -16.210
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -20.388
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: 4, replica: 8
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -208.908121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.452080 (E_RNA)
where:
Base-Base interactions energy: -131.507
where: short stacking energy: -55.972
Base-Backbone interact. energy: -0.256
local terms energy: -77.688853
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -14.494
tors. eta vs tors. theta energy: -13.165
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -193.440680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.675265 (E_RNA)
where:
Base-Base interactions energy: -130.862
where: short stacking energy: -52.484
Base-Backbone interact. energy: -0.698
local terms energy: -62.115283
where:
bonds (distance) C4'-P energy: -8.804
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -12.122
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -157.559910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.559910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.882162 (E_RNA)
where:
Base-Base interactions energy: -100.850
where: short stacking energy: -32.795
Base-Backbone interact. energy: -0.629
local terms energy: -61.586549
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -10.389
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -9.472
tors. eta vs tors. theta energy: -14.166
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -174.430712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.430712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.916345 (E_RNA)
where:
Base-Base interactions energy: -118.818
where: short stacking energy: -39.384
Base-Backbone interact. energy: 0.438
local terms energy: -56.536192
where:
bonds (distance) C4'-P energy: -10.389
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -11.427
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -8.146
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: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -161.790753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.211144 (E_RNA)
where:
Base-Base interactions energy: -104.619
where: short stacking energy: -38.525
Base-Backbone interact. energy: -0.306
local terms energy: -58.286317
where:
bonds (distance) C4'-P energy: -7.615
bonds (distance) P-C4' energy: -13.893
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -12.948
tors. eta vs tors. theta energy: -8.103
Dist. restrs. and SS energy: 1.420 (S_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: 144
Temperature: 0.900000
Total energy: -275.906805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.906805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.090416 (E_RNA)
where:
Base-Base interactions energy: -181.037
where: short stacking energy: -87.136
Base-Backbone interact. energy: -0.001
local terms energy: -95.271140
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -27.943
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -243.100086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.100086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.526939 (E_RNA)
where:
Base-Base interactions energy: -157.250
where: short stacking energy: -67.355
Base-Backbone interact. energy: -0.498
local terms energy: -87.555281
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -18.047
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -11.699
tors. eta vs tors. theta energy: -20.617
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -222.355365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.355365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.481649 (E_RNA)
where:
Base-Base interactions energy: -146.476
where: short stacking energy: -65.716
Base-Backbone interact. energy: -0.408
local terms energy: -76.704153
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -19.172
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -186.720477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.720477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.276274 (E_RNA)
where:
Base-Base interactions energy: -119.998
where: short stacking energy: -44.950
Base-Backbone interact. energy: -0.578
local terms energy: -66.859307
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -17.335
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -9.806
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -190.721096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.721096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.363024 (E_RNA)
where:
Base-Base interactions energy: -123.779
where: short stacking energy: -51.280
Base-Backbone interact. energy: -1.021
local terms energy: -66.563172
where:
bonds (distance) C4'-P energy: -11.676
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -18.153
flat angles P-C4'-P energy: -4.091
tors. eta vs tors. theta energy: -13.353
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: 6, replica: 1
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -144.644731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.644731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.580675 (E_RNA)
where:
Base-Base interactions energy: -92.070
where: short stacking energy: -35.286
Base-Backbone interact. energy: 1.223
local terms energy: -61.928007
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -14.630
flat angles C4'-P-C4' energy: -11.820
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -10.286
Dist. restrs. and SS energy: 7.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -175.029656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.029656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.160283 (E_RNA)
where:
Base-Base interactions energy: -114.259
where: short stacking energy: -38.846
Base-Backbone interact. energy: -0.508
local terms energy: -60.392981
where:
bonds (distance) C4'-P energy: -10.773
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -13.573
flat angles P-C4'-P energy: -6.503
tors. eta vs tors. theta energy: -10.878
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: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -155.532531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.076570 (E_RNA)
where:
Base-Base interactions energy: -109.991
where: short stacking energy: -47.209
Base-Backbone interact. energy: 1.469
local terms energy: -48.613477
where:
bonds (distance) C4'-P energy: -14.681
bonds (distance) P-C4' energy: -6.172
flat angles C4'-P-C4' energy: -10.663
flat angles P-C4'-P energy: -6.776
tors. eta vs tors. theta energy: -10.321
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -270.535002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.535002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.687103 (E_RNA)
where:
Base-Base interactions energy: -180.928
where: short stacking energy: -87.110
Base-Backbone interact. energy: -0.000
local terms energy: -89.766666
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -20.237
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -28.253
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -225.111885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.665775 (E_RNA)
where:
Base-Base interactions energy: -148.837
where: short stacking energy: -64.739
Base-Backbone interact. energy: -0.761
local terms energy: -77.934234
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -19.063
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -212.507777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.649876 (E_RNA)
where:
Base-Base interactions energy: -135.009
where: short stacking energy: -51.392
Base-Backbone interact. energy: -0.403
local terms energy: -77.237813
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -8.107
tors. eta vs tors. theta energy: -15.446
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -203.445714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.445714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.961169 (E_RNA)
where:
Base-Base interactions energy: -132.457
where: short stacking energy: -47.244
Base-Backbone interact. energy: -1.283
local terms energy: -70.221609
where:
bonds (distance) C4'-P energy: -8.770
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -174.480943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.480943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.274292 (E_RNA)
where:
Base-Base interactions energy: -113.551
where: short stacking energy: -36.662
Base-Backbone interact. energy: -0.296
local terms energy: -61.427596
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -13.085
flat angles C4'-P-C4' energy: -11.241
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -7.128
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -200.109807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.109807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.516998 (E_RNA)
where:
Base-Base interactions energy: -137.722
where: short stacking energy: -56.812
Base-Backbone interact. energy: 0.316
local terms energy: -63.110381
where:
bonds (distance) C4'-P energy: -6.926
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -12.172
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -132.106968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.877092 (E_RNA)
where:
Base-Base interactions energy: -85.430
where: short stacking energy: -33.761
Base-Backbone interact. energy: -0.217
local terms energy: -53.631662
where:
bonds (distance) C4'-P energy: -7.111
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -11.114
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -9.199
Dist. restrs. and SS energy: 6.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -157.338259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.209194 (E_RNA)
where:
Base-Base interactions energy: -107.028
where: short stacking energy: -41.955
Base-Backbone interact. energy: -1.553
local terms energy: -51.828151
where:
bonds (distance) C4'-P energy: -10.933
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -3.763
tors. eta vs tors. theta energy: -12.052
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -276.214784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.257338 (E_RNA)
where:
Base-Base interactions energy: -182.529
where: short stacking energy: -86.526
Base-Backbone interact. energy: -0.000
local terms energy: -93.728191
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -28.781
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: 5
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -224.687929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.687929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.742017 (E_RNA)
where:
Base-Base interactions energy: -144.661
where: short stacking energy: -58.667
Base-Backbone interact. energy: -0.223
local terms energy: -80.999872
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -11.542
tors. eta vs tors. theta energy: -17.112
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -189.546087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.546087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.440581 (E_RNA)
where:
Base-Base interactions energy: -123.945
where: short stacking energy: -40.508
Base-Backbone interact. energy: 0.000
local terms energy: -66.496191
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -8.709
tors. eta vs tors. theta energy: -3.995
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -190.714798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.714798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.916467 (E_RNA)
where:
Base-Base interactions energy: -114.890
where: short stacking energy: -45.071
Base-Backbone interact. energy: -0.643
local terms energy: -77.383500
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -13.213
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -197.490489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.819085 (E_RNA)
where:
Base-Base interactions energy: -128.641
where: short stacking energy: -49.217
Base-Backbone interact. energy: -0.478
local terms energy: -69.699458
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -16.074
flat angles C4'-P-C4' energy: -13.121
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -11.710
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -182.029627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.029627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.783309 (E_RNA)
where:
Base-Base interactions energy: -119.015
where: short stacking energy: -50.732
Base-Backbone interact. energy: -0.647
local terms energy: -64.120825
where:
bonds (distance) C4'-P energy: -14.967
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -14.394
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -8.383
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -121.367856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.367856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.430750 (E_RNA)
where:
Base-Base interactions energy: -84.183
where: short stacking energy: -31.382
Base-Backbone interact. energy: 1.987
local terms energy: -48.886051
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -10.516
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -2.121
Dist. restrs. and SS energy: 9.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -117.419363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.419363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.662179 (E_RNA)
where:
Base-Base interactions energy: -78.287
where: short stacking energy: -33.705
Base-Backbone interact. energy: -0.581
local terms energy: -46.233324
where:
bonds (distance) C4'-P energy: -12.999
bonds (distance) P-C4' energy: -12.027
flat angles C4'-P-C4' energy: -8.256
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -0.255
Dist. restrs. and SS energy: 7.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -273.860371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.860371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.106024 (E_RNA)
where:
Base-Base interactions energy: -182.205
where: short stacking energy: -83.638
Base-Backbone interact. energy: -0.000
local terms energy: -92.576618
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: -27.616
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -225.082087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.082087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.234567 (E_RNA)
where:
Base-Base interactions energy: -141.977
where: short stacking energy: -64.615
Base-Backbone interact. energy: -0.247
local terms energy: -85.685958
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -18.475
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -203.362689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.780572 (E_RNA)
where:
Base-Base interactions energy: -136.491
where: short stacking energy: -51.431
Base-Backbone interact. energy: -0.869
local terms energy: -66.419854
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -13.741
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -8.816
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: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -209.014098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.014098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.115819 (E_RNA)
where:
Base-Base interactions energy: -142.486
where: short stacking energy: -55.737
Base-Backbone interact. energy: -0.452
local terms energy: -66.178099
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -7.755
tors. eta vs tors. theta energy: -12.026
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: 6
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -184.887943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.887943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.845211 (E_RNA)
where:
Base-Base interactions energy: -108.913
where: short stacking energy: -35.604
Base-Backbone interact. energy: -0.757
local terms energy: -77.175136
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -12.664
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -184.524824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.524824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.115076 (E_RNA)
where:
Base-Base interactions energy: -122.674
where: short stacking energy: -45.201
Base-Backbone interact. energy: -0.702
local terms energy: -61.739238
where:
bonds (distance) C4'-P energy: -11.189
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -8.209
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -152.619918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.619918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.171774 (E_RNA)
where:
Base-Base interactions energy: -112.219
where: short stacking energy: -40.885
Base-Backbone interact. energy: -0.133
local terms energy: -44.991088
where:
bonds (distance) C4'-P energy: -9.698
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -8.616
flat angles P-C4'-P energy: -3.144
tors. eta vs tors. theta energy: -6.607
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -132.174438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.174438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.125400 (E_RNA)
where:
Base-Base interactions energy: -94.267
where: short stacking energy: -39.580
Base-Backbone interact. energy: -0.577
local terms energy: -42.444340
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -1.812
flat angles C4'-P-C4' energy: -11.173
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -1.920
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -273.854454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.212436 (E_RNA)
where:
Base-Base interactions energy: -180.298
where: short stacking energy: -87.404
Base-Backbone interact. energy: -0.000
local terms energy: -93.914135
where:
bonds (distance) C4'-P energy: -14.650
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -12.740
tors. eta vs tors. theta energy: -27.968
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: 2, replica: 5
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -230.351012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.478259 (E_RNA)
where:
Base-Base interactions energy: -151.240
where: short stacking energy: -64.326
Base-Backbone interact. energy: -0.269
local terms energy: -81.506091
where:
bonds (distance) C4'-P energy: -16.107
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -19.019
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -209.255078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.255078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.437498 (E_RNA)
where:
Base-Base interactions energy: -141.322
where: short stacking energy: -54.926
Base-Backbone interact. energy: -0.513
local terms energy: -67.602711
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -10.749
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: 2
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -203.531145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.531145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.650567 (E_RNA)
where:
Base-Base interactions energy: -132.807
where: short stacking energy: -53.950
Base-Backbone interact. energy: -0.301
local terms energy: -70.542604
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -16.211
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -11.545
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -181.115135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.115135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.717742 (E_RNA)
where:
Base-Base interactions energy: -119.912
where: short stacking energy: -43.016
Base-Backbone interact. energy: -0.238
local terms energy: -61.726789
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -14.231
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -6.093
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -181.780767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.559843 (E_RNA)
where:
Base-Base interactions energy: -120.914
where: short stacking energy: -49.293
Base-Backbone interact. energy: -0.655
local terms energy: -62.315729
where:
bonds (distance) C4'-P energy: -9.951
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -11.860
flat angles P-C4'-P energy: -10.095
tors. eta vs tors. theta energy: -12.215
Dist. restrs. and SS energy: 1.779 (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: 7
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -149.744554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.544672 (E_RNA)
where:
Base-Base interactions energy: -88.798
where: short stacking energy: -31.831
Base-Backbone interact. energy: 0.232
local terms energy: -66.010394
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -16.369
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 4.800 (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: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -148.100724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.100724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.219561 (E_RNA)
where:
Base-Base interactions energy: -111.958
where: short stacking energy: -36.086
Base-Backbone interact. energy: -0.209
local terms energy: -46.677434
where:
bonds (distance) C4'-P energy: -4.219
bonds (distance) P-C4' energy: -9.165
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -9.282
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.625 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -274.871176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.871176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.971235 (E_RNA)
where:
Base-Base interactions energy: -178.502
where: short stacking energy: -86.630
Base-Backbone interact. energy: -0.000
local terms energy: -96.468940
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -21.498
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: -27.343
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: 2, replica: 5
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -234.593637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.593637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.751770 (E_RNA)
where:
Base-Base interactions energy: -148.818
where: short stacking energy: -65.839
Base-Backbone interact. energy: -0.434
local terms energy: -86.381274
where:
bonds (distance) C4'-P energy: -18.603
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -19.363
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -17.200
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -216.740656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.958254 (E_RNA)
where:
Base-Base interactions energy: -139.945
where: short stacking energy: -59.413
Base-Backbone interact. energy: -0.370
local terms energy: -77.055839
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -18.067
flat angles C4'-P-C4' energy: -14.898
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -16.770
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -206.308461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.366967 (E_RNA)
where:
Base-Base interactions energy: -137.992
where: short stacking energy: -57.503
Base-Backbone interact. energy: -0.117
local terms energy: -70.258296
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -13.260
flat angles C4'-P-C4' energy: -16.088
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -13.267
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -187.515376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.799583 (E_RNA)
where:
Base-Base interactions energy: -130.408
where: short stacking energy: -50.174
Base-Backbone interact. energy: -0.380
local terms energy: -57.011753
where:
bonds (distance) C4'-P energy: -5.515
bonds (distance) P-C4' energy: -12.639
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -10.814
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -162.991909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.991909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.333938 (E_RNA)
where:
Base-Base interactions energy: -115.400
where: short stacking energy: -36.140
Base-Backbone interact. energy: -0.085
local terms energy: -52.563529
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -4.276
tors. eta vs tors. theta energy: -7.106
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -176.165643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.165643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.431074 (E_RNA)
where:
Base-Base interactions energy: -124.757
where: short stacking energy: -45.805
Base-Backbone interact. energy: 0.186
local terms energy: -53.241724
where:
bonds (distance) C4'-P energy: -12.429
bonds (distance) P-C4' energy: -8.845
flat angles C4'-P-C4' energy: -10.136
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 1.265 (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: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -107.875083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.693714 (E_RNA)
where:
Base-Base interactions energy: -70.466
where: short stacking energy: -20.399
Base-Backbone interact. energy: 1.424
local terms energy: -44.651151
where:
bonds (distance) C4'-P energy: -9.586
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -7.518
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: -4.618
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -275.143055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.143055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.343390 (E_RNA)
where:
Base-Base interactions energy: -183.140
where: short stacking energy: -88.156
Base-Backbone interact. energy: -0.000
local terms energy: -92.203280
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -25.555
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: 2, replica: 5
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -251.286661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.286661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.346742 (E_RNA)
where:
Base-Base interactions energy: -164.883
where: short stacking energy: -73.950
Base-Backbone interact. energy: -0.551
local terms energy: -86.609472
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -12.605
tors. eta vs tors. theta energy: -22.924
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -210.424833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.424833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.476641 (E_RNA)
where:
Base-Base interactions energy: -139.604
where: short stacking energy: -58.713
Base-Backbone interact. energy: -0.414
local terms energy: -71.052874
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -8.484
tors. eta vs tors. theta energy: -12.512
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -207.047291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.316040 (E_RNA)
where:
Base-Base interactions energy: -136.746
where: short stacking energy: -58.916
Base-Backbone interact. energy: -0.107
local terms energy: -70.463229
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -12.800
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -17.933
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: 5, replica: 8
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -198.229046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.229046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.532256 (E_RNA)
where:
Base-Base interactions energy: -129.196
where: short stacking energy: -50.782
Base-Backbone interact. energy: -0.280
local terms energy: -69.056368
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -12.834
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -13.072
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: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -160.828725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.113322 (E_RNA)
where:
Base-Base interactions energy: -104.586
where: short stacking energy: -33.028
Base-Backbone interact. energy: -0.256
local terms energy: -62.115771
where:
bonds (distance) C4'-P energy: -19.535
bonds (distance) P-C4' energy: -11.480
flat angles C4'-P-C4' energy: -11.535
flat angles P-C4'-P energy: -10.095
tors. eta vs tors. theta energy: -9.471
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -184.327079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.327079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.658791 (E_RNA)
where:
Base-Base interactions energy: -120.540
where: short stacking energy: -50.648
Base-Backbone interact. energy: -0.502
local terms energy: -63.735201
where:
bonds (distance) C4'-P energy: -7.293
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -13.301
flat angles P-C4'-P energy: -9.407
tors. eta vs tors. theta energy: -15.470
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -122.962580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.331556 (E_RNA)
where:
Base-Base interactions energy: -84.052
where: short stacking energy: -29.863
Base-Backbone interact. energy: -1.696
local terms energy: -40.583155
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -11.192
flat angles C4'-P-C4' energy: -11.508
flat angles P-C4'-P energy: -2.737
tors. eta vs tors. theta energy: -2.335
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: 1, replica: 3
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -271.346450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.346450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.608191 (E_RNA)
where:
Base-Base interactions energy: -179.510
where: short stacking energy: -83.725
Base-Backbone interact. energy: -0.000
local terms energy: -92.097311
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -25.307
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: 2, replica: 5
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -241.930170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.935730 (E_RNA)
where:
Base-Base interactions energy: -157.805
where: short stacking energy: -66.400
Base-Backbone interact. energy: -0.800
local terms energy: -84.480557
where:
bonds (distance) C4'-P energy: -12.600
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -20.027
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -20.955
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -219.157985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.370510 (E_RNA)
where:
Base-Base interactions energy: -138.215
where: short stacking energy: -54.094
Base-Backbone interact. energy: -0.222
local terms energy: -80.933526
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -14.621
flat angles C4'-P-C4' energy: -16.363
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -15.512
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: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -175.830939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.830939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.554965 (E_RNA)
where:
Base-Base interactions energy: -110.389
where: short stacking energy: -50.224
Base-Backbone interact. energy: -0.373
local terms energy: -68.792601
where:
bonds (distance) C4'-P energy: -12.373
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -16.260
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -10.756
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -201.981333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.981333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.223492 (E_RNA)
where:
Base-Base interactions energy: -128.968
where: short stacking energy: -50.369
Base-Backbone interact. energy: -0.352
local terms energy: -72.903617
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -13.594
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -15.557
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: 6, replica: 6
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -179.246295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.246295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.383891 (E_RNA)
where:
Base-Base interactions energy: -121.116
where: short stacking energy: -50.829
Base-Backbone interact. energy: -0.629
local terms energy: -65.775764
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: -12.546
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -152.949048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.949048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.033929 (E_RNA)
where:
Base-Base interactions energy: -97.346
where: short stacking energy: -48.377
Base-Backbone interact. energy: -0.336
local terms energy: -59.352045
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -13.166
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -6.244
tors. eta vs tors. theta energy: -14.045
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -110.332879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.332879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.151233 (E_RNA)
where:
Base-Base interactions energy: -64.404
where: short stacking energy: -16.510
Base-Backbone interact. energy: -0.730
local terms energy: -49.783122
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -7.666
tors. eta vs tors. theta energy: -2.673
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -280.504532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.504532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.668013 (E_RNA)
where:
Base-Base interactions energy: -180.316
where: short stacking energy: -86.326
Base-Backbone interact. energy: -0.000
local terms energy: -100.352045
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -20.008
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -28.842
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -239.615811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.893668 (E_RNA)
where:
Base-Base interactions energy: -155.898
where: short stacking energy: -72.392
Base-Backbone interact. energy: -0.227
local terms energy: -83.781274
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -17.408
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -21.174
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -216.599225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.599225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.493305 (E_RNA)
where:
Base-Base interactions energy: -143.398
where: short stacking energy: -52.294
Base-Backbone interact. energy: -0.548
local terms energy: -73.547124
where:
bonds (distance) C4'-P energy: -7.505
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -18.021
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -170.240726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.240726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.156493 (E_RNA)
where:
Base-Base interactions energy: -113.471
where: short stacking energy: -50.831
Base-Backbone interact. energy: -0.092
local terms energy: -58.593237
where:
bonds (distance) C4'-P energy: -10.720
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -11.843
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: -8.959
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -183.307701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.133834 (E_RNA)
where:
Base-Base interactions energy: -118.851
where: short stacking energy: -45.759
Base-Backbone interact. energy: -0.651
local terms energy: -64.631332
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -9.825
flat angles P-C4'-P energy: -7.512
tors. eta vs tors. theta energy: -11.554
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -163.454239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.868553 (E_RNA)
where:
Base-Base interactions energy: -103.210
where: short stacking energy: -41.974
Base-Backbone interact. energy: -0.562
local terms energy: -62.282978
where:
bonds (distance) C4'-P energy: -6.337
bonds (distance) P-C4' energy: -17.615
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -7.651
tors. eta vs tors. theta energy: -12.874
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -149.625393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.625393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.429344 (E_RNA)
where:
Base-Base interactions energy: -107.521
where: short stacking energy: -30.351
Base-Backbone interact. energy: -0.524
local terms energy: -50.475892
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -6.324
flat angles P-C4'-P energy: -6.807
tors. eta vs tors. theta energy: -8.588
Dist. restrs. and SS energy: 4.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -147.027588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.801569 (E_RNA)
where:
Base-Base interactions energy: -104.713
where: short stacking energy: -38.430
Base-Backbone interact. energy: -0.242
local terms energy: -45.846543
where:
bonds (distance) C4'-P energy: -11.685
bonds (distance) P-C4' energy: -11.102
flat angles C4'-P-C4' energy: -14.261
flat angles P-C4'-P energy: 0.609
tors. eta vs tors. theta energy: -9.407
Dist. restrs. and SS energy: 3.774 (S_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: 153
Temperature: 0.900000
Total energy: -286.009174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.009174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.071628 (E_RNA)
where:
Base-Base interactions energy: -189.117
where: short stacking energy: -91.325
Base-Backbone interact. energy: -0.004
local terms energy: -96.950681
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -16.883
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -27.505
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -226.288830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.288830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.781183 (E_RNA)
where:
Base-Base interactions energy: -154.359
where: short stacking energy: -65.005
Base-Backbone interact. energy: -0.229
local terms energy: -72.194127
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -15.581
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -13.540
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -212.525797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.525797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.858594 (E_RNA)
where:
Base-Base interactions energy: -141.302
where: short stacking energy: -56.755
Base-Backbone interact. energy: -0.243
local terms energy: -71.457553
where:
bonds (distance) C4'-P energy: -12.496
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -13.272
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -14.372
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -204.373912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.852731 (E_RNA)
where:
Base-Base interactions energy: -131.812
where: short stacking energy: -54.930
Base-Backbone interact. energy: -0.333
local terms energy: -72.707304
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -15.467
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -15.566
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: 5, replica: 8
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -162.787006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.787006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.566967 (E_RNA)
where:
Base-Base interactions energy: -108.935
where: short stacking energy: -48.349
Base-Backbone interact. energy: -0.247
local terms energy: -58.384227
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -3.213
tors. eta vs tors. theta energy: -11.743
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -173.576498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.876775 (E_RNA)
where:
Base-Base interactions energy: -111.696
where: short stacking energy: -54.806
Base-Backbone interact. energy: 0.676
local terms energy: -66.191471
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -12.087
flat angles P-C4'-P energy: -6.340
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 3.300 (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: 7
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -157.201587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.201587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.841465 (E_RNA)
where:
Base-Base interactions energy: -101.326
where: short stacking energy: -36.005
Base-Backbone interact. energy: -0.350
local terms energy: -60.135831
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -12.821
flat angles C4'-P-C4' energy: -8.850
flat angles P-C4'-P energy: -9.376
tors. eta vs tors. theta energy: -12.772
Dist. restrs. and SS energy: 3.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -156.172461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.172461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.366881 (E_RNA)
where:
Base-Base interactions energy: -105.455
where: short stacking energy: -47.471
Base-Backbone interact. energy: -0.097
local terms energy: -54.814938
where:
bonds (distance) C4'-P energy: -9.887
bonds (distance) P-C4' energy: -11.509
flat angles C4'-P-C4' energy: -13.967
flat angles P-C4'-P energy: -8.961
tors. eta vs tors. theta energy: -10.491
Dist. restrs. and SS energy: 4.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -269.181889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.181889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.395629 (E_RNA)
where:
Base-Base interactions energy: -187.706
where: short stacking energy: -85.388
Base-Backbone interact. energy: -0.000
local terms energy: -81.689710
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -12.557
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -24.465
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: 5
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -234.805587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.805587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.962544 (E_RNA)
where:
Base-Base interactions energy: -143.872
where: short stacking energy: -67.430
Base-Backbone interact. energy: -0.275
local terms energy: -92.917903
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -20.410
flat angles P-C4'-P energy: -13.932
tors. eta vs tors. theta energy: -23.636
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -223.107933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.139208 (E_RNA)
where:
Base-Base interactions energy: -151.221
where: short stacking energy: -63.150
Base-Backbone interact. energy: -0.243
local terms energy: -71.674816
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -16.374
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -17.177
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: 2
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -202.093248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.093248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.504599 (E_RNA)
where:
Base-Base interactions energy: -135.550
where: short stacking energy: -58.571
Base-Backbone interact. energy: -1.749
local terms energy: -65.205249
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -14.563
flat angles P-C4'-P energy: -7.032
tors. eta vs tors. theta energy: -13.026
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -195.578388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.193985 (E_RNA)
where:
Base-Base interactions energy: -135.590
where: short stacking energy: -56.195
Base-Backbone interact. energy: -0.271
local terms energy: -64.177331
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -9.974
tors. eta vs tors. theta energy: -12.285
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -148.628473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.012376 (E_RNA)
where:
Base-Base interactions energy: -106.780
where: short stacking energy: -37.882
Base-Backbone interact. energy: -0.492
local terms energy: -48.740563
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -13.710
flat angles C4'-P-C4' energy: -11.175
flat angles P-C4'-P energy: -2.631
tors. eta vs tors. theta energy: -9.764
Dist. restrs. and SS energy: 7.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -153.411563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.150708 (E_RNA)
where:
Base-Base interactions energy: -96.399
where: short stacking energy: -39.865
Base-Backbone interact. energy: -0.410
local terms energy: -60.417623
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -4.614
tors. eta vs tors. theta energy: -8.683
Dist. restrs. and SS energy: 3.739 (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: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -151.348813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.781877 (E_RNA)
where:
Base-Base interactions energy: -97.259
where: short stacking energy: -39.434
Base-Backbone interact. energy: -0.378
local terms energy: -56.145581
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -10.598
flat angles P-C4'-P energy: -0.075
tors. eta vs tors. theta energy: -12.014
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -269.679147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.679147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.778668 (E_RNA)
where:
Base-Base interactions energy: -178.430
where: short stacking energy: -84.898
Base-Backbone interact. energy: -0.025
local terms energy: -91.323625
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -27.383
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: 2, replica: 5
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -234.706047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.706047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.065097 (E_RNA)
where:
Base-Base interactions energy: -160.175
where: short stacking energy: -67.605
Base-Backbone interact. energy: -0.698
local terms energy: -75.297760
where:
bonds (distance) C4'-P energy: -12.362
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -18.421
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -220.174972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.272393 (E_RNA)
where:
Base-Base interactions energy: -148.381
where: short stacking energy: -61.335
Base-Backbone interact. energy: -0.526
local terms energy: -72.674994
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -12.949
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -13.523
Dist. restrs. and SS energy: 1.097 (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: 6
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -200.420232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.971611 (E_RNA)
where:
Base-Base interactions energy: -125.655
where: short stacking energy: -54.569
Base-Backbone interact. energy: -0.397
local terms energy: -75.920226
where:
bonds (distance) C4'-P energy: -15.734
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -10.935
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -187.156508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.156508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.219434 (E_RNA)
where:
Base-Base interactions energy: -115.516
where: short stacking energy: -36.319
Base-Backbone interact. energy: -0.454
local terms energy: -73.249522
where:
bonds (distance) C4'-P energy: -14.207
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -9.130
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -182.575699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.575699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.017885 (E_RNA)
where:
Base-Base interactions energy: -123.433
where: short stacking energy: -43.440
Base-Backbone interact. energy: -0.300
local terms energy: -63.285141
where:
bonds (distance) C4'-P energy: -16.257
bonds (distance) P-C4' energy: -12.880
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -162.908949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.908949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.411942 (E_RNA)
where:
Base-Base interactions energy: -110.099
where: short stacking energy: -43.723
Base-Backbone interact. energy: 1.596
local terms energy: -57.909788
where:
bonds (distance) C4'-P energy: -8.570
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -12.733
flat angles P-C4'-P energy: -7.048
tors. eta vs tors. theta energy: -11.662
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -126.611095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.611095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.364797 (E_RNA)
where:
Base-Base interactions energy: -84.945
where: short stacking energy: -34.538
Base-Backbone interact. energy: 2.628
local terms energy: -50.248157
where:
bonds (distance) C4'-P energy: -14.452
bonds (distance) P-C4' energy: -15.243
flat angles C4'-P-C4' energy: -11.083
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: 2.088
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -278.257898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.297335 (E_RNA)
where:
Base-Base interactions energy: -184.396
where: short stacking energy: -92.978
Base-Backbone interact. energy: -0.000
local terms energy: -93.901055
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -27.879
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -239.535518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.535518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.935548 (E_RNA)
where:
Base-Base interactions energy: -154.257
where: short stacking energy: -66.937
Base-Backbone interact. energy: -0.849
local terms energy: -84.829398
where:
bonds (distance) C4'-P energy: -14.737
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -20.727
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: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -227.017200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.017200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.395712 (E_RNA)
where:
Base-Base interactions energy: -154.134
where: short stacking energy: -61.033
Base-Backbone interact. energy: -0.417
local terms energy: -72.845647
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -10.062
tors. eta vs tors. theta energy: -15.098
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -202.294674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.294674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.278066 (E_RNA)
where:
Base-Base interactions energy: -136.012
where: short stacking energy: -58.516
Base-Backbone interact. energy: -0.421
local terms energy: -67.845668
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -16.291
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -16.213
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -187.071338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.071338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.124100 (E_RNA)
where:
Base-Base interactions energy: -119.086
where: short stacking energy: -43.742
Base-Backbone interact. energy: -0.604
local terms energy: -67.434340
where:
bonds (distance) C4'-P energy: -15.386
bonds (distance) P-C4' energy: -14.394
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -170.793326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.793326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.130255 (E_RNA)
where:
Base-Base interactions energy: -116.325
where: short stacking energy: -46.939
Base-Backbone interact. energy: -0.224
local terms energy: -60.725621
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -12.284
flat angles C4'-P-C4' energy: -16.459
flat angles P-C4'-P energy: -5.782
tors. eta vs tors. theta energy: -13.253
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -160.227262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.227262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.171425 (E_RNA)
where:
Base-Base interactions energy: -103.219
where: short stacking energy: -38.336
Base-Backbone interact. energy: 0.148
local terms energy: -59.100316
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -6.891
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -117.296459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.296459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.568563 (E_RNA)
where:
Base-Base interactions energy: -73.365
where: short stacking energy: -32.232
Base-Backbone interact. energy: -0.364
local terms energy: -51.428575
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -12.266
flat angles P-C4'-P energy: -3.246
tors. eta vs tors. theta energy: -4.605
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -279.233782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.342452 (E_RNA)
where:
Base-Base interactions energy: -186.801
where: short stacking energy: -91.470
Base-Backbone interact. energy: -0.001
local terms energy: -92.540494
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -26.128
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -241.728327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.807775 (E_RNA)
where:
Base-Base interactions energy: -158.579
where: short stacking energy: -69.304
Base-Backbone interact. energy: -0.451
local terms energy: -82.788549
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -15.521
flat angles C4'-P-C4' energy: -16.743
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -20.310
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -218.872693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.872693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.166782 (E_RNA)
where:
Base-Base interactions energy: -144.208
where: short stacking energy: -65.933
Base-Backbone interact. energy: -0.580
local terms energy: -74.378671
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -15.248
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -15.466
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: 4, replica: 6
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -184.434361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.434361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.104349 (E_RNA)
where:
Base-Base interactions energy: -127.730
where: short stacking energy: -45.891
Base-Backbone interact. energy: -0.295
local terms energy: -60.165771
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -16.343
flat angles C4'-P-C4' energy: -10.985
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -10.055
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -178.436688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.436688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.917154 (E_RNA)
where:
Base-Base interactions energy: -124.013
where: short stacking energy: -46.635
Base-Backbone interact. energy: -0.041
local terms energy: -54.863385
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -12.314
flat angles C4'-P-C4' energy: -8.540
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -10.563
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: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -161.421529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.421529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.766043 (E_RNA)
where:
Base-Base interactions energy: -106.325
where: short stacking energy: -45.563
Base-Backbone interact. energy: -0.298
local terms energy: -63.638114
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -15.391
flat angles C4'-P-C4' energy: -8.661
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -13.841
Dist. restrs. and SS energy: 8.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -169.683238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.010971 (E_RNA)
where:
Base-Base interactions energy: -115.343
where: short stacking energy: -37.861
Base-Backbone interact. energy: 0.351
local terms energy: -61.018507
where:
bonds (distance) C4'-P energy: -13.491
bonds (distance) P-C4' energy: -14.790
flat angles C4'-P-C4' energy: -11.868
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -12.310
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: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -108.704033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.642816 (E_RNA)
where:
Base-Base interactions energy: -67.367
where: short stacking energy: -25.717
Base-Backbone interact. energy: -0.395
local terms energy: -52.322721
where:
bonds (distance) C4'-P energy: -10.757
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -11.764
flat angles P-C4'-P energy: -10.792
tors. eta vs tors. theta energy: -1.962
Dist. restrs. and SS energy: 10.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -280.055545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.055545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.135799 (E_RNA)
where:
Base-Base interactions energy: -188.222
where: short stacking energy: -89.655
Base-Backbone interact. energy: -0.000
local terms energy: -91.913507
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -14.957
flat angles C4'-P-C4' energy: -18.292
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -27.549
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: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -225.723042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.723042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.875350 (E_RNA)
where:
Base-Base interactions energy: -145.913
where: short stacking energy: -65.029
Base-Backbone interact. energy: -0.190
local terms energy: -79.771726
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -12.383
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: 4
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -221.800932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.740643 (E_RNA)
where:
Base-Base interactions energy: -149.105
where: short stacking energy: -67.043
Base-Backbone interact. energy: -0.050
local terms energy: -73.585346
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -10.252
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -15.465
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: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -190.141280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.537711 (E_RNA)
where:
Base-Base interactions energy: -123.195
where: short stacking energy: -51.022
Base-Backbone interact. energy: -0.250
local terms energy: -71.431213
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -10.443
Dist. restrs. and SS energy: 4.396 (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: 1
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -162.682488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.682488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.278558 (E_RNA)
where:
Base-Base interactions energy: -93.555
where: short stacking energy: -26.384
Base-Backbone interact. energy: -0.181
local terms energy: -74.126322
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -9.628
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -183.089827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.089827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.749587 (E_RNA)
where:
Base-Base interactions energy: -123.817
where: short stacking energy: -47.921
Base-Backbone interact. energy: -1.712
local terms energy: -58.220893
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -11.733
flat angles C4'-P-C4' energy: -14.888
flat angles P-C4'-P energy: -6.847
tors. eta vs tors. theta energy: -12.364
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: 7, replica: 7
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -105.054415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.054415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.942362 (E_RNA)
where:
Base-Base interactions energy: -62.077
where: short stacking energy: -21.076
Base-Backbone interact. energy: -0.190
local terms energy: -52.503438
where:
bonds (distance) C4'-P energy: -10.191
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -11.941
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -6.056
Dist. restrs. and SS energy: 8.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -139.119561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.119561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.394796 (E_RNA)
where:
Base-Base interactions energy: -96.291
where: short stacking energy: -32.672
Base-Backbone interact. energy: -0.514
local terms energy: -47.125228
where:
bonds (distance) C4'-P energy: -7.222
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -7.077
flat angles P-C4'-P energy: -7.455
tors. eta vs tors. theta energy: -6.762
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -280.010156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.010156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.052590 (E_RNA)
where:
Base-Base interactions energy: -189.498
where: short stacking energy: -90.063
Base-Backbone interact. energy: -0.000
local terms energy: -90.554427
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -27.230
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: 5
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -235.251360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.409730 (E_RNA)
where:
Base-Base interactions energy: -155.706
where: short stacking energy: -72.701
Base-Backbone interact. energy: -0.936
local terms energy: -78.766888
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -18.762
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: 3, replica: 4
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -214.314177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.314177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.649114 (E_RNA)
where:
Base-Base interactions energy: -144.989
where: short stacking energy: -62.529
Base-Backbone interact. energy: -0.624
local terms energy: -69.035704
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -13.206
flat angles C4'-P-C4' energy: -15.706
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: -14.558
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: 4, replica: 6
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -178.757246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.757246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.422600 (E_RNA)
where:
Base-Base interactions energy: -119.740
where: short stacking energy: -44.148
Base-Backbone interact. energy: 0.139
local terms energy: -65.344190
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -8.277
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -173.612707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.625467 (E_RNA)
where:
Base-Base interactions energy: -107.571
where: short stacking energy: -50.939
Base-Backbone interact. energy: 0.232
local terms energy: -71.286309
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -9.071
tors. eta vs tors. theta energy: -13.280
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -186.580915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.580915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.812130 (E_RNA)
where:
Base-Base interactions energy: -126.043
where: short stacking energy: -51.798
Base-Backbone interact. energy: -0.533
local terms energy: -60.235497
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -12.620
flat angles C4'-P-C4' energy: -11.768
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -9.896
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: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -130.322021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.322021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.308969 (E_RNA)
where:
Base-Base interactions energy: -94.162
where: short stacking energy: -29.806
Base-Backbone interact. energy: -0.209
local terms energy: -41.948363
where:
bonds (distance) C4'-P energy: -9.499
bonds (distance) P-C4' energy: -6.916
flat angles C4'-P-C4' energy: -15.763
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: -3.348
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -103.220746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.868160 (E_RNA)
where:
Base-Base interactions energy: -68.455
where: short stacking energy: -28.596
Base-Backbone interact. energy: 2.294
local terms energy: -49.706866
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -11.538
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -3.231
Dist. restrs. and SS energy: 12.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -274.129036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.138713 (E_RNA)
where:
Base-Base interactions energy: -182.307
where: short stacking energy: -86.959
Base-Backbone interact. energy: -0.000
local terms energy: -91.831039
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -28.345
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -235.395733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.395733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.625830 (E_RNA)
where:
Base-Base interactions energy: -152.780
where: short stacking energy: -67.520
Base-Backbone interact. energy: -0.362
local terms energy: -83.757153
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -21.462
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -223.938978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.563032 (E_RNA)
where:
Base-Base interactions energy: -146.559
where: short stacking energy: -65.336
Base-Backbone interact. energy: -0.224
local terms energy: -77.779823
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -16.343
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -19.159
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -184.078627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.078627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.725403 (E_RNA)
where:
Base-Base interactions energy: -115.045
where: short stacking energy: -46.402
Base-Backbone interact. energy: -0.373
local terms energy: -72.611728
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -16.596
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -186.884300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.076601 (E_RNA)
where:
Base-Base interactions energy: -123.444
where: short stacking energy: -50.807
Base-Backbone interact. energy: 0.649
local terms energy: -64.281402
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -12.673
flat angles C4'-P-C4' energy: -15.323
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -12.312
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: 6, replica: 1
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -168.110805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.110805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.126684 (E_RNA)
where:
Base-Base interactions energy: -107.196
where: short stacking energy: -38.948
Base-Backbone interact. energy: -0.147
local terms energy: -66.692701
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -12.256
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -113.888408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.625655 (E_RNA)
where:
Base-Base interactions energy: -74.006
where: short stacking energy: -27.435
Base-Backbone interact. energy: 7.036
local terms energy: -52.655164
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -12.147
flat angles C4'-P-C4' energy: -11.349
flat angles P-C4'-P energy: -7.416
tors. eta vs tors. theta energy: -5.641
Dist. restrs. and SS energy: 5.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -107.641883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.641883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.036720 (E_RNA)
where:
Base-Base interactions energy: -68.629
where: short stacking energy: -25.894
Base-Backbone interact. energy: 1.523
local terms energy: -51.930058
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -9.575
flat angles P-C4'-P energy: -3.502
tors. eta vs tors. theta energy: -6.811
Dist. restrs. and SS energy: 11.395 (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: 3
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -278.648770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.648770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.743413 (E_RNA)
where:
Base-Base interactions energy: -186.175
where: short stacking energy: -85.474
Base-Backbone interact. energy: -0.000
local terms energy: -92.570485
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -27.501
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -222.775398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.775398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.304407 (E_RNA)
where:
Base-Base interactions energy: -150.302
where: short stacking energy: -65.633
Base-Backbone interact. energy: -0.363
local terms energy: -72.639717
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -13.181
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: -20.029
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -218.853865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.974037 (E_RNA)
where:
Base-Base interactions energy: -139.251
where: short stacking energy: -59.811
Base-Backbone interact. energy: -0.236
local terms energy: -79.805489
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -15.719
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -15.786
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -187.367947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.827989 (E_RNA)
where:
Base-Base interactions energy: -129.055
where: short stacking energy: -54.589
Base-Backbone interact. energy: 1.755
local terms energy: -60.527917
where:
bonds (distance) C4'-P energy: -7.664
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -12.933
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -13.177
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -191.163269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.163269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.952434 (E_RNA)
where:
Base-Base interactions energy: -127.716
where: short stacking energy: -49.792
Base-Backbone interact. energy: 2.490
local terms energy: -67.727171
where:
bonds (distance) C4'-P energy: -15.094
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -10.159
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -17.673
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -164.259050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.259050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.592128 (E_RNA)
where:
Base-Base interactions energy: -107.038
where: short stacking energy: -39.168
Base-Backbone interact. energy: -0.108
local terms energy: -60.537449
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -10.508
flat angles P-C4'-P energy: -6.221
tors. eta vs tors. theta energy: -8.342
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -120.611991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.009766 (E_RNA)
where:
Base-Base interactions energy: -78.303
where: short stacking energy: -27.187
Base-Backbone interact. energy: -0.169
local terms energy: -56.917645
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -11.912
flat angles P-C4'-P energy: -11.539
tors. eta vs tors. theta energy: -4.273
Dist. restrs. and SS energy: 10.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.380 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -113.020299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.515848 (E_RNA)
where:
Base-Base interactions energy: -76.098
where: short stacking energy: -24.241
Base-Backbone interact. energy: -0.557
local terms energy: -51.029381
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -13.400
flat angles C4'-P-C4' energy: -11.300
flat angles P-C4'-P energy: -1.231
tors. eta vs tors. theta energy: -6.819
Dist. restrs. and SS energy: 13.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -271.393334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.393334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.640413 (E_RNA)
where:
Base-Base interactions energy: -187.858
where: short stacking energy: -87.951
Base-Backbone interact. energy: -0.000
local terms energy: -83.781916
where:
bonds (distance) C4'-P energy: -14.291
bonds (distance) P-C4' energy: -14.148
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -14.635
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -225.807193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.985097 (E_RNA)
where:
Base-Base interactions energy: -152.664
where: short stacking energy: -62.212
Base-Backbone interact. energy: -0.536
local terms energy: -72.784180
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -15.158
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -13.691
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -200.307976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.307976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.123942 (E_RNA)
where:
Base-Base interactions energy: -130.737
where: short stacking energy: -58.550
Base-Backbone interact. energy: 2.048
local terms energy: -72.434883
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -10.849
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -15.347
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -215.328699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.328699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.430060 (E_RNA)
where:
Base-Base interactions energy: -140.301
where: short stacking energy: -64.648
Base-Backbone interact. energy: -0.319
local terms energy: -75.144147
where:
bonds (distance) C4'-P energy: -14.328
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -16.929
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -197.080913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.080913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.698965 (E_RNA)
where:
Base-Base interactions energy: -125.410
where: short stacking energy: -51.847
Base-Backbone interact. energy: -1.094
local terms energy: -73.813913
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -14.920
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -17.683
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -167.635658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.635658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.916464 (E_RNA)
where:
Base-Base interactions energy: -107.763
where: short stacking energy: -35.250
Base-Backbone interact. energy: -0.069
local terms energy: -64.247856
where:
bonds (distance) C4'-P energy: -11.336
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -17.781
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -127.778432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.778432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.938488 (E_RNA)
where:
Base-Base interactions energy: -71.746
where: short stacking energy: -33.584
Base-Backbone interact. energy: -0.416
local terms energy: -71.373527
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -9.203
Dist. restrs. and SS energy: 14.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -109.231943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.626174 (E_RNA)
where:
Base-Base interactions energy: -53.553
where: short stacking energy: -25.184
Base-Backbone interact. energy: 1.597
local terms energy: -62.669520
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -9.325
tors. eta vs tors. theta energy: -3.907
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: 1, replica: 3
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -278.486161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.851885 (E_RNA)
where:
Base-Base interactions energy: -178.922
where: short stacking energy: -85.920
Base-Backbone interact. energy: -0.001
local terms energy: -99.929551
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -18.068
flat angles P-C4'-P energy: -16.165
tors. eta vs tors. theta energy: -26.526
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: 4
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -226.853800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.360911 (E_RNA)
where:
Base-Base interactions energy: -151.859
where: short stacking energy: -61.388
Base-Backbone interact. energy: -0.468
local terms energy: -75.062943
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -15.361
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -210.363937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.556426 (E_RNA)
where:
Base-Base interactions energy: -141.941
where: short stacking energy: -58.300
Base-Backbone interact. energy: -0.716
local terms energy: -67.899786
where:
bonds (distance) C4'-P energy: -10.846
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -13.925
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: 4, replica: 5
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -210.831849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.831849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.217213 (E_RNA)
where:
Base-Base interactions energy: -137.703
where: short stacking energy: -57.407
Base-Backbone interact. energy: -0.204
local terms energy: -73.309737
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -16.539
flat angles P-C4'-P energy: -6.740
tors. eta vs tors. theta energy: -16.020
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -194.748568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.390059 (E_RNA)
where:
Base-Base interactions energy: -126.273
where: short stacking energy: -50.269
Base-Backbone interact. energy: 0.330
local terms energy: -71.592276
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -10.796
flat angles C4'-P-C4' energy: -13.562
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -16.460
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -126.968336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.968336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.429593 (E_RNA)
where:
Base-Base interactions energy: -83.309
where: short stacking energy: -27.052
Base-Backbone interact. energy: 2.096
local terms energy: -57.217190
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: 1.344
Dist. restrs. and SS energy: 11.461 (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: 1
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -163.362945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.362945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.281154 (E_RNA)
where:
Base-Base interactions energy: -111.308
where: short stacking energy: -41.244
Base-Backbone interact. energy: -1.035
local terms energy: -53.937871
where:
bonds (distance) C4'-P energy: -15.141
bonds (distance) P-C4' energy: -8.995
flat angles C4'-P-C4' energy: -12.558
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -7.923
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -104.557658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.557658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.075510 (E_RNA)
where:
Base-Base interactions energy: -75.290
where: short stacking energy: -25.615
Base-Backbone interact. energy: -0.686
local terms energy: -40.316558
where:
bonds (distance) C4'-P energy: -7.513
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -5.580
flat angles P-C4'-P energy: -3.385
tors. eta vs tors. theta energy: -5.898
Dist. restrs. and SS energy: 8.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -279.619612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.924382 (E_RNA)
where:
Base-Base interactions energy: -180.096
where: short stacking energy: -86.400
Base-Backbone interact. energy: -0.002
local terms energy: -99.825591
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -18.353
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -28.735
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: 164
Temperature: 0.964286
Total energy: -226.020065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.212110 (E_RNA)
where:
Base-Base interactions energy: -145.420
where: short stacking energy: -66.746
Base-Backbone interact. energy: -0.406
local terms energy: -80.386264
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -15.911
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: 2
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -201.212555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.636933 (E_RNA)
where:
Base-Base interactions energy: -135.136
where: short stacking energy: -50.311
Base-Backbone interact. energy: -0.953
local terms energy: -65.547522
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -7.392
tors. eta vs tors. theta energy: -10.567
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: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -197.648799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.648799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.998099 (E_RNA)
where:
Base-Base interactions energy: -127.531
where: short stacking energy: -48.298
Base-Backbone interact. energy: -0.286
local terms energy: -70.181500
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -13.572
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: 5, replica: 6
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -186.586275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.777111 (E_RNA)
where:
Base-Base interactions energy: -122.336
where: short stacking energy: -47.178
Base-Backbone interact. energy: 1.273
local terms energy: -70.515338
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -9.535
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -128.947506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.947506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.960034 (E_RNA)
where:
Base-Base interactions energy: -81.722
where: short stacking energy: -29.882
Base-Backbone interact. energy: -0.375
local terms energy: -59.863544
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -0.650
Dist. restrs. and SS energy: 13.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -117.926249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.926249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.191799 (E_RNA)
where:
Base-Base interactions energy: -63.997
where: short stacking energy: -28.539
Base-Backbone interact. energy: -0.335
local terms energy: -60.238277
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -9.343
flat angles P-C4'-P energy: -10.808
tors. eta vs tors. theta energy: -4.749
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -149.634668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.224726 (E_RNA)
where:
Base-Base interactions energy: -96.380
where: short stacking energy: -32.489
Base-Backbone interact. energy: -0.004
local terms energy: -56.840911
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -9.874
flat angles C4'-P-C4' energy: -11.945
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -8.112
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -280.128221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.128221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.350709 (E_RNA)
where:
Base-Base interactions energy: -185.328
where: short stacking energy: -91.168
Base-Backbone interact. energy: -0.001
local terms energy: -95.021542
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -28.558
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: 2, replica: 2
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -211.792759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.792759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.100992 (E_RNA)
where:
Base-Base interactions energy: -139.092
where: short stacking energy: -51.097
Base-Backbone interact. energy: -0.563
local terms energy: -72.445953
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -15.466
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -12.947
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: 4
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -217.245120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.245120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.381124 (E_RNA)
where:
Base-Base interactions energy: -142.403
where: short stacking energy: -61.790
Base-Backbone interact. energy: -0.516
local terms energy: -74.461749
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -12.967
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -16.137
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: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -204.862621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.862621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.693697 (E_RNA)
where:
Base-Base interactions energy: -133.904
where: short stacking energy: -56.060
Base-Backbone interact. energy: -0.225
local terms energy: -71.854202
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -15.028
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -14.004
Dist. restrs. and SS energy: 0.831 (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: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -184.607183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.928754 (E_RNA)
where:
Base-Base interactions energy: -125.387
where: short stacking energy: -47.946
Base-Backbone interact. energy: 0.726
local terms energy: -64.258678
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -14.151
flat angles C4'-P-C4' energy: -10.546
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -11.105
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -134.883956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.883956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.095258 (E_RNA)
where:
Base-Base interactions energy: -87.223
where: short stacking energy: -23.210
Base-Backbone interact. energy: -0.907
local terms energy: -54.834871
where:
bonds (distance) C4'-P energy: -8.977
bonds (distance) P-C4' energy: -12.346
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -5.959
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -119.628435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.361187 (E_RNA)
where:
Base-Base interactions energy: -73.065
where: short stacking energy: -23.135
Base-Backbone interact. energy: 0.170
local terms energy: -58.466547
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -2.193
Dist. restrs. and SS energy: 11.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -153.106592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.106592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.610779 (E_RNA)
where:
Base-Base interactions energy: -98.185
where: short stacking energy: -43.772
Base-Backbone interact. energy: 0.482
local terms energy: -61.029128
where:
bonds (distance) C4'-P energy: -12.541
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -11.122
flat angles P-C4'-P energy: -4.034
tors. eta vs tors. theta energy: -13.617
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -279.898979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.898979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.215418 (E_RNA)
where:
Base-Base interactions energy: -185.688
where: short stacking energy: -88.049
Base-Backbone interact. energy: -0.000
local terms energy: -94.526673
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -20.717
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -26.746
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -205.994899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.994899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.378764 (E_RNA)
where:
Base-Base interactions energy: -136.900
where: short stacking energy: -53.479
Base-Backbone interact. energy: -0.598
local terms energy: -68.880786
where:
bonds (distance) C4'-P energy: -13.534
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -15.057
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -9.577
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -206.267550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.435312 (E_RNA)
where:
Base-Base interactions energy: -129.520
where: short stacking energy: -52.992
Base-Backbone interact. energy: -0.491
local terms energy: -77.423495
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -15.372
flat angles P-C4'-P energy: -9.107
tors. eta vs tors. theta energy: -16.171
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: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -210.583997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.583997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.782923 (E_RNA)
where:
Base-Base interactions energy: -144.241
where: short stacking energy: -55.083
Base-Backbone interact. energy: -0.226
local terms energy: -67.244286
where:
bonds (distance) C4'-P energy: -10.327
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -11.619
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -179.337835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.337835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.588590 (E_RNA)
where:
Base-Base interactions energy: -121.745
where: short stacking energy: -51.496
Base-Backbone interact. energy: -0.245
local terms energy: -61.066814
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -11.476
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -6.782
tors. eta vs tors. theta energy: -10.939
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -130.006209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.006209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.201137 (E_RNA)
where:
Base-Base interactions energy: -89.249
where: short stacking energy: -38.757
Base-Backbone interact. energy: -0.362
local terms energy: -47.829880
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -4.164
flat angles P-C4'-P energy: 0.682
tors. eta vs tors. theta energy: -8.172
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -169.059783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.496542 (E_RNA)
where:
Base-Base interactions energy: -105.567
where: short stacking energy: -46.462
Base-Backbone interact. energy: -0.314
local terms energy: -72.768180
where:
bonds (distance) C4'-P energy: -9.643
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -9.292
tors. eta vs tors. theta energy: -18.372
Dist. restrs. and SS energy: 7.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -111.340364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.340364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.017429 (E_RNA)
where:
Base-Base interactions energy: -69.377
where: short stacking energy: -26.653
Base-Backbone interact. energy: 1.678
local terms energy: -51.724491
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -8.449
flat angles P-C4'-P energy: -5.739
tors. eta vs tors. theta energy: -2.309
Dist. restrs. and SS energy: 6.677 (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: 3
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -278.504536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.504536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.640326 (E_RNA)
where:
Base-Base interactions energy: -186.596
where: short stacking energy: -93.471
Base-Backbone interact. energy: -0.000
local terms energy: -92.043811
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -27.124
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: 2, replica: 4
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -211.203592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.967356 (E_RNA)
where:
Base-Base interactions energy: -133.769
where: short stacking energy: -57.132
Base-Backbone interact. energy: -0.407
local terms energy: -77.791085
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -13.304
tors. eta vs tors. theta energy: -16.513
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -208.052509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.230245 (E_RNA)
where:
Base-Base interactions energy: -138.315
where: short stacking energy: -51.957
Base-Backbone interact. energy: -1.025
local terms energy: -68.889791
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -13.208
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -9.013
tors. eta vs tors. theta energy: -11.410
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: 5
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -211.083960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.246191 (E_RNA)
where:
Base-Base interactions energy: -140.089
where: short stacking energy: -58.636
Base-Backbone interact. energy: -0.292
local terms energy: -71.361338
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -10.850
flat angles C4'-P-C4' energy: -16.071
flat angles P-C4'-P energy: -14.798
tors. eta vs tors. theta energy: -15.100
Dist. restrs. and SS energy: 0.162 (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: 6
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -162.362788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.362788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.693321 (E_RNA)
where:
Base-Base interactions energy: -102.668
where: short stacking energy: -39.405
Base-Backbone interact. energy: -0.457
local terms energy: -63.956921
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -13.384
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -10.238
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -149.197547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.952891 (E_RNA)
where:
Base-Base interactions energy: -80.443
where: short stacking energy: -29.834
Base-Backbone interact. energy: -0.020
local terms energy: -75.489863
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -14.599
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -11.391
Dist. restrs. and SS energy: 6.755 (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: 8
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -144.563672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.563672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.630030 (E_RNA)
where:
Base-Base interactions energy: -92.664
where: short stacking energy: -37.838
Base-Backbone interact. energy: -0.363
local terms energy: -58.097727
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -8.821
flat angles P-C4'-P energy: -8.606
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -109.421260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.156735 (E_RNA)
where:
Base-Base interactions energy: -68.609
where: short stacking energy: -29.045
Base-Backbone interact. energy: -0.259
local terms energy: -51.568481
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -10.639
flat angles P-C4'-P energy: -5.861
tors. eta vs tors. theta energy: -0.932
Dist. restrs. and SS energy: 8.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -275.802823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.802823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.891839 (E_RNA)
where:
Base-Base interactions energy: -186.009
where: short stacking energy: -85.888
Base-Backbone interact. energy: -0.000
local terms energy: -89.882556
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -16.449
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -26.739
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: 2, replica: 4
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -216.141850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.141850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.538584 (E_RNA)
where:
Base-Base interactions energy: -134.322
where: short stacking energy: -55.695
Base-Backbone interact. energy: -0.436
local terms energy: -81.779905
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -17.700
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -16.925
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -205.270166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.270166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.633366 (E_RNA)
where:
Base-Base interactions energy: -133.381
where: short stacking energy: -52.389
Base-Backbone interact. energy: -0.421
local terms energy: -71.831623
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -16.648
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -12.960
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: 168
Temperature: 1.092857
Total energy: -203.812843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.389929 (E_RNA)
where:
Base-Base interactions energy: -136.138
where: short stacking energy: -56.011
Base-Backbone interact. energy: -0.197
local terms energy: -68.055538
where:
bonds (distance) C4'-P energy: -12.734
bonds (distance) P-C4' energy: -15.334
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -13.251
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: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -168.590324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.590324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.532896 (E_RNA)
where:
Base-Base interactions energy: -103.674
where: short stacking energy: -45.973
Base-Backbone interact. energy: -0.539
local terms energy: -68.040520
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -16.522
flat angles C4'-P-C4' energy: -15.308
flat angles P-C4'-P energy: -11.191
tors. eta vs tors. theta energy: -10.925
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -154.041475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.041475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.038019 (E_RNA)
where:
Base-Base interactions energy: -95.745
where: short stacking energy: -45.471
Base-Backbone interact. energy: -0.128
local terms energy: -63.659332
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -10.248
flat angles P-C4'-P energy: -8.685
tors. eta vs tors. theta energy: -12.834
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -140.242713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.242713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.918695 (E_RNA)
where:
Base-Base interactions energy: -90.023
where: short stacking energy: -28.378
Base-Backbone interact. energy: -0.252
local terms energy: -53.221755
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -10.245
flat angles C4'-P-C4' energy: -5.245
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -11.483
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -101.836895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.700877 (E_RNA)
where:
Base-Base interactions energy: -59.643
where: short stacking energy: -21.727
Base-Backbone interact. energy: -0.973
local terms energy: -51.700369
where:
bonds (distance) C4'-P energy: -12.842
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -11.333
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -2.942
Dist. restrs. and SS energy: 8.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -276.922865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.969514 (E_RNA)
where:
Base-Base interactions energy: -185.414
where: short stacking energy: -89.107
Base-Backbone interact. energy: -0.001
local terms energy: -91.555030
where:
bonds (distance) C4'-P energy: -13.330
bonds (distance) P-C4' energy: -17.863
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -25.317
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -197.870078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.870078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.210538 (E_RNA)
where:
Base-Base interactions energy: -132.258
where: short stacking energy: -53.732
Base-Backbone interact. energy: -0.602
local terms energy: -65.350015
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -13.746
flat angles P-C4'-P energy: -5.781
tors. eta vs tors. theta energy: -9.709
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -216.951551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.092448 (E_RNA)
where:
Base-Base interactions energy: -148.482
where: short stacking energy: -59.421
Base-Backbone interact. energy: -0.897
local terms energy: -70.447290
where:
bonds (distance) C4'-P energy: -11.894
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -15.659
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -206.787889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.863927 (E_RNA)
where:
Base-Base interactions energy: -133.107
where: short stacking energy: -51.832
Base-Backbone interact. energy: -0.446
local terms energy: -73.310983
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -10.235
tors. eta vs tors. theta energy: -12.243
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: 6
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -166.098316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.098316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.853456 (E_RNA)
where:
Base-Base interactions energy: -111.305
where: short stacking energy: -42.743
Base-Backbone interact. energy: -0.535
local terms energy: -59.395860
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -12.198
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -147.516861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.033485 (E_RNA)
where:
Base-Base interactions energy: -89.163
where: short stacking energy: -30.791
Base-Backbone interact. energy: -0.420
local terms energy: -63.166293
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -15.459
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -6.481
Dist. restrs. and SS energy: 4.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -143.865693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.926476 (E_RNA)
where:
Base-Base interactions energy: -93.393
where: short stacking energy: -24.419
Base-Backbone interact. energy: -0.443
local terms energy: -57.093086
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -12.214
flat angles C4'-P-C4' energy: -9.431
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -7.565
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -105.519706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.519706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.478049 (E_RNA)
where:
Base-Base interactions energy: -64.210
where: short stacking energy: -29.491
Base-Backbone interact. energy: -0.455
local terms energy: -53.812576
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -14.948
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -1.959
Dist. restrs. and SS energy: 12.958 (S_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: 170
Temperature: 0.900000
Total energy: -279.600909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.600909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.680498 (E_RNA)
where:
Base-Base interactions energy: -185.071
where: short stacking energy: -88.952
Base-Backbone interact. energy: -0.001
local terms energy: -94.607974
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -19.806
flat angles C4'-P-C4' energy: -16.959
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -28.491
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: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -206.533817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.533817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.935773 (E_RNA)
where:
Base-Base interactions energy: -142.535
where: short stacking energy: -60.325
Base-Backbone interact. energy: -0.646
local terms energy: -66.856268
where:
bonds (distance) C4'-P energy: -11.184
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -7.218
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -208.779466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.779466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.080620 (E_RNA)
where:
Base-Base interactions energy: -137.457
where: short stacking energy: -54.627
Base-Backbone interact. energy: -0.260
local terms energy: -76.389432
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -14.191
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -15.302
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -184.632823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.632823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.276337 (E_RNA)
where:
Base-Base interactions energy: -125.206
where: short stacking energy: -45.109
Base-Backbone interact. energy: -0.330
local terms energy: -59.739836
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -9.226
flat angles C4'-P-C4' energy: -15.834
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -5.408
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -160.573662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.573662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.418384 (E_RNA)
where:
Base-Base interactions energy: -99.832
where: short stacking energy: -35.529
Base-Backbone interact. energy: -0.455
local terms energy: -63.131961
where:
bonds (distance) C4'-P energy: -10.937
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -5.376
tors. eta vs tors. theta energy: -14.426
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -188.825951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.825951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.319961 (E_RNA)
where:
Base-Base interactions energy: -120.197
where: short stacking energy: -47.199
Base-Backbone interact. energy: -0.551
local terms energy: -70.572251
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -14.069
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -123.675713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.675713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.777127 (E_RNA)
where:
Base-Base interactions energy: -77.476
where: short stacking energy: -33.405
Base-Backbone interact. energy: 1.398
local terms energy: -57.142642
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -10.641
flat angles C4'-P-C4' energy: -13.739
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -9.669
Dist. restrs. and SS energy: 9.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -176.419607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.419607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.827490 (E_RNA)
where:
Base-Base interactions energy: -117.179
where: short stacking energy: -46.231
Base-Backbone interact. energy: -0.235
local terms energy: -64.413134
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -12.848
flat angles C4'-P-C4' energy: -10.307
flat angles P-C4'-P energy: -10.276
tors. eta vs tors. theta energy: -15.793
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -281.229181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.338870 (E_RNA)
where:
Base-Base interactions energy: -184.312
where: short stacking energy: -88.050
Base-Backbone interact. energy: -0.003
local terms energy: -97.023251
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -13.754
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -15.512
tors. eta vs tors. theta energy: -28.717
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -217.351947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.810732 (E_RNA)
where:
Base-Base interactions energy: -140.620
where: short stacking energy: -59.073
Base-Backbone interact. energy: -0.396
local terms energy: -76.793779
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -17.315
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: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -206.505250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.505250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.628984 (E_RNA)
where:
Base-Base interactions energy: -142.309
where: short stacking energy: -64.158
Base-Backbone interact. energy: -0.264
local terms energy: -67.169088
where:
bonds (distance) C4'-P energy: -11.597
bonds (distance) P-C4' energy: -14.788
flat angles C4'-P-C4' energy: -13.254
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -14.279
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -172.633449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.110690 (E_RNA)
where:
Base-Base interactions energy: -109.753
where: short stacking energy: -37.891
Base-Backbone interact. energy: -0.040
local terms energy: -65.023745
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -17.016
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -6.493
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -190.576053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.576053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.858606 (E_RNA)
where:
Base-Base interactions energy: -126.457
where: short stacking energy: -39.585
Base-Backbone interact. energy: -0.342
local terms energy: -64.725075
where:
bonds (distance) C4'-P energy: -14.000
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -197.156995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.156995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.576189 (E_RNA)
where:
Base-Base interactions energy: -130.366
where: short stacking energy: -48.066
Base-Backbone interact. energy: -0.787
local terms energy: -67.516810
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -15.710
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -12.797
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -153.987294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.305291 (E_RNA)
where:
Base-Base interactions energy: -99.376
where: short stacking energy: -32.633
Base-Backbone interact. energy: -0.951
local terms energy: -56.179304
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -20.448
flat angles C4'-P-C4' energy: -9.601
flat angles P-C4'-P energy: -7.614
tors. eta vs tors. theta energy: -4.900
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -152.533174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.533174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.783523 (E_RNA)
where:
Base-Base interactions energy: -107.783
where: short stacking energy: -39.685
Base-Backbone interact. energy: 0.038
local terms energy: -50.138393
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -14.949
flat angles C4'-P-C4' energy: -8.418
flat angles P-C4'-P energy: -2.236
tors. eta vs tors. theta energy: -7.916
Dist. restrs. and SS energy: 5.250 (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: 3
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -284.363614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.363614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.363614 (E_RNA)
where:
Base-Base interactions energy: -187.563
where: short stacking energy: -91.805
Base-Backbone interact. energy: -0.004
local terms energy: -96.796088
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -28.384
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: 4
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -229.113189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.113189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.563783 (E_RNA)
where:
Base-Base interactions energy: -147.978
where: short stacking energy: -60.234
Base-Backbone interact. energy: -0.363
local terms energy: -81.223081
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -18.072
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -169.618860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.618860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.165165 (E_RNA)
where:
Base-Base interactions energy: -105.963
where: short stacking energy: -35.700
Base-Backbone interact. energy: -0.319
local terms energy: -65.169398
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -5.159
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -183.671163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.458260 (E_RNA)
where:
Base-Base interactions energy: -126.382
where: short stacking energy: -41.646
Base-Backbone interact. energy: -0.406
local terms energy: -58.507091
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -13.364
flat angles C4'-P-C4' energy: -12.786
flat angles P-C4'-P energy: -9.131
tors. eta vs tors. theta energy: -10.229
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -180.935783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.935783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.702156 (E_RNA)
where:
Base-Base interactions energy: -114.251
where: short stacking energy: -38.494
Base-Backbone interact. energy: -0.491
local terms energy: -69.327754
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -7.291
tors. eta vs tors. theta energy: -12.718
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -168.879807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.879807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.619214 (E_RNA)
where:
Base-Base interactions energy: -110.510
where: short stacking energy: -39.194
Base-Backbone interact. energy: -0.063
local terms energy: -59.361887
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -14.585
flat angles C4'-P-C4' energy: -14.053
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -6.492
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -159.902717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.378912 (E_RNA)
where:
Base-Base interactions energy: -103.936
where: short stacking energy: -33.807
Base-Backbone interact. energy: -0.167
local terms energy: -64.147230
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -13.062
flat angles C4'-P-C4' energy: -14.253
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -7.950
Dist. restrs. and SS energy: 7.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -137.408081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.408081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.450694 (E_RNA)
where:
Base-Base interactions energy: -94.077
where: short stacking energy: -30.476
Base-Backbone interact. energy: -0.350
local terms energy: -50.023825
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -12.327
flat angles C4'-P-C4' energy: -9.512
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -5.564
Dist. restrs. and SS energy: 7.043 (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: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -277.590706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.596930 (E_RNA)
where:
Base-Base interactions energy: -187.195
where: short stacking energy: -89.169
Base-Backbone interact. energy: -0.001
local terms energy: -90.401019
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -19.612
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -28.869
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: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -216.457265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.457265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.077465 (E_RNA)
where:
Base-Base interactions energy: -145.998
where: short stacking energy: -53.282
Base-Backbone interact. energy: -0.357
local terms energy: -70.722757
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -15.931
flat angles C4'-P-C4' energy: -12.998
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -11.801
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: 3, replica: 8
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -179.775064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.668990 (E_RNA)
where:
Base-Base interactions energy: -121.822
where: short stacking energy: -43.194
Base-Backbone interact. energy: -0.345
local terms energy: -58.517386
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -16.057
flat angles C4'-P-C4' energy: -8.934
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -9.231
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -200.941906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.675850 (E_RNA)
where:
Base-Base interactions energy: -132.239
where: short stacking energy: -63.829
Base-Backbone interact. energy: -0.495
local terms energy: -70.092934
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -17.773
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -182.616417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.101056 (E_RNA)
where:
Base-Base interactions energy: -122.417
where: short stacking energy: -47.419
Base-Backbone interact. energy: -0.382
local terms energy: -60.591029
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -10.030
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: -11.891
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -158.089962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.089962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.842477 (E_RNA)
where:
Base-Base interactions energy: -112.028
where: short stacking energy: -37.414
Base-Backbone interact. energy: -0.237
local terms energy: -47.770642
where:
bonds (distance) C4'-P energy: -10.972
bonds (distance) P-C4' energy: -14.380
flat angles C4'-P-C4' energy: -6.416
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -7.375
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -176.722645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.722645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.040375 (E_RNA)
where:
Base-Base interactions energy: -121.814
where: short stacking energy: -39.963
Base-Backbone interact. energy: -0.291
local terms energy: -59.752692
where:
bonds (distance) C4'-P energy: -12.011
bonds (distance) P-C4' energy: -9.991
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -10.534
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.817 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -154.099252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.099252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.246066 (E_RNA)
where:
Base-Base interactions energy: -103.605
where: short stacking energy: -36.838
Base-Backbone interact. energy: -0.903
local terms energy: -59.737835
where:
bonds (distance) C4'-P energy: -10.389
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -11.073
Dist. restrs. and SS energy: 10.147 (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: 3
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -276.356361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.447421 (E_RNA)
where:
Base-Base interactions energy: -182.262
where: short stacking energy: -86.971
Base-Backbone interact. energy: -0.001
local terms energy: -94.184451
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -29.119
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: 2, replica: 4
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -220.614736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.614736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.849556 (E_RNA)
where:
Base-Base interactions energy: -146.408
where: short stacking energy: -61.979
Base-Backbone interact. energy: -0.239
local terms energy: -74.202481
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -10.749
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -18.963
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: 3, replica: 6
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -218.895653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.895653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.958814 (E_RNA)
where:
Base-Base interactions energy: -156.449
where: short stacking energy: -70.375
Base-Backbone interact. energy: -0.668
local terms energy: -63.941351
where:
bonds (distance) C4'-P energy: -10.930
bonds (distance) P-C4' energy: -14.324
flat angles C4'-P-C4' energy: -14.270
flat angles P-C4'-P energy: -4.087
tors. eta vs tors. theta energy: -20.331
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -176.872578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.599125 (E_RNA)
where:
Base-Base interactions energy: -116.176
where: short stacking energy: -50.670
Base-Backbone interact. energy: -0.175
local terms energy: -64.318089
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -10.197
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -188.726813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.726813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.025066 (E_RNA)
where:
Base-Base interactions energy: -119.609
where: short stacking energy: -43.113
Base-Backbone interact. energy: -0.503
local terms energy: -70.388000
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -4.855
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 0.298 (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: 7
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -144.988001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.988001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.445045 (E_RNA)
where:
Base-Base interactions energy: -89.925
where: short stacking energy: -33.811
Base-Backbone interact. energy: -0.169
local terms energy: -59.351124
where:
bonds (distance) C4'-P energy: -19.200
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -7.922
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -10.348
Dist. restrs. and SS energy: 4.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -177.747084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.747084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.242098 (E_RNA)
where:
Base-Base interactions energy: -130.310
where: short stacking energy: -47.914
Base-Backbone interact. energy: -0.254
local terms energy: -48.026555
where:
bonds (distance) C4'-P energy: -7.511
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -6.371
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -9.568
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -148.910179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.910179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.677296 (E_RNA)
where:
Base-Base interactions energy: -102.115
where: short stacking energy: -35.229
Base-Backbone interact. energy: -0.293
local terms energy: -52.268979
where:
bonds (distance) C4'-P energy: -11.981
bonds (distance) P-C4' energy: -12.352
flat angles C4'-P-C4' energy: -13.163
flat angles P-C4'-P energy: -4.504
tors. eta vs tors. theta energy: -10.268
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -278.868653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.868653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.980155 (E_RNA)
where:
Base-Base interactions energy: -184.103
where: short stacking energy: -85.906
Base-Backbone interact. energy: -0.000
local terms energy: -94.877110
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -28.255
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: 6
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -218.520250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.823484 (E_RNA)
where:
Base-Base interactions energy: -145.509
where: short stacking energy: -68.407
Base-Backbone interact. energy: -0.695
local terms energy: -73.527201
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -11.610
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -7.038
tors. eta vs tors. theta energy: -19.670
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -219.202366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.937599 (E_RNA)
where:
Base-Base interactions energy: -142.435
where: short stacking energy: -55.981
Base-Backbone interact. energy: -0.396
local terms energy: -77.105984
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -15.796
Dist. restrs. and SS energy: 0.735 (S_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: -219.032786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.032786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.166949 (E_RNA)
where:
Base-Base interactions energy: -139.735
where: short stacking energy: -60.218
Base-Backbone interact. energy: -0.245
local terms energy: -79.316817
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -16.339
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -15.137
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -164.595466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.595466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.766077 (E_RNA)
where:
Base-Base interactions energy: -119.868
where: short stacking energy: -52.194
Base-Backbone interact. energy: -0.370
local terms energy: -46.527521
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -10.951
flat angles C4'-P-C4' energy: -9.640
flat angles P-C4'-P energy: -6.850
tors. eta vs tors. theta energy: -5.199
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -170.175678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.349638 (E_RNA)
where:
Base-Base interactions energy: -116.840
where: short stacking energy: -49.592
Base-Backbone interact. energy: -0.327
local terms energy: -59.182446
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -12.101
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -10.125
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -144.302472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.374525 (E_RNA)
where:
Base-Base interactions energy: -98.849
where: short stacking energy: -38.780
Base-Backbone interact. energy: -1.006
local terms energy: -50.073660
where:
bonds (distance) C4'-P energy: -13.466
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -12.665
flat angles P-C4'-P energy: -2.754
tors. eta vs tors. theta energy: -9.538
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -142.948643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.948643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.043799 (E_RNA)
where:
Base-Base interactions energy: -94.308
where: short stacking energy: -32.214
Base-Backbone interact. energy: -0.045
local terms energy: -59.691572
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -8.820
flat angles C4'-P-C4' energy: -13.561
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -10.444
Dist. restrs. and SS energy: 11.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -270.378069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.378069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.448567 (E_RNA)
where:
Base-Base interactions energy: -174.950
where: short stacking energy: -80.925
Base-Backbone interact. energy: -0.008
local terms energy: -95.490711
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -28.716
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: 2, replica: 6
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -217.323204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.323204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.955687 (E_RNA)
where:
Base-Base interactions energy: -143.500
where: short stacking energy: -63.077
Base-Backbone interact. energy: -0.768
local terms energy: -76.655432
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -15.965
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.968 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -212.209649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.636467 (E_RNA)
where:
Base-Base interactions energy: -139.571
where: short stacking energy: -54.802
Base-Backbone interact. energy: -0.485
local terms energy: -72.580830
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -18.084
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -197.088903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.088903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.280864 (E_RNA)
where:
Base-Base interactions energy: -134.780
where: short stacking energy: -53.126
Base-Backbone interact. energy: -0.146
local terms energy: -64.661717
where:
bonds (distance) C4'-P energy: -11.087
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -11.419
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -13.823
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -189.268576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.268576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.660365 (E_RNA)
where:
Base-Base interactions energy: -122.532
where: short stacking energy: -42.591
Base-Backbone interact. energy: -0.534
local terms energy: -67.593906
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -11.837
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -9.845
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -159.633746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.633746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.556681 (E_RNA)
where:
Base-Base interactions energy: -106.042
where: short stacking energy: -39.938
Base-Backbone interact. energy: 0.205
local terms energy: -55.816199
where:
bonds (distance) C4'-P energy: -12.149
bonds (distance) P-C4' energy: -6.967
flat angles C4'-P-C4' energy: -17.022
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -8.377
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -155.277383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.277383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.351530 (E_RNA)
where:
Base-Base interactions energy: -103.396
where: short stacking energy: -31.322
Base-Backbone interact. energy: -1.527
local terms energy: -53.428648
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -12.717
flat angles C4'-P-C4' energy: -9.871
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -6.358
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -126.466397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.394007 (E_RNA)
where:
Base-Base interactions energy: -87.117
where: short stacking energy: -26.205
Base-Backbone interact. energy: -0.620
local terms energy: -41.656744
where:
bonds (distance) C4'-P energy: -11.698
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -5.834
flat angles P-C4'-P energy: 0.240
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -272.119555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.119555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.499873 (E_RNA)
where:
Base-Base interactions energy: -180.791
where: short stacking energy: -88.743
Base-Backbone interact. energy: -0.001
local terms energy: -91.708376
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -26.310
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -218.679553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.878499 (E_RNA)
where:
Base-Base interactions energy: -145.293
where: short stacking energy: -57.150
Base-Backbone interact. energy: -0.612
local terms energy: -72.973970
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -13.454
flat angles C4'-P-C4' energy: -15.007
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -17.725
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -212.863307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.863307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.125069 (E_RNA)
where:
Base-Base interactions energy: -141.300
where: short stacking energy: -57.799
Base-Backbone interact. energy: -0.782
local terms energy: -73.331178
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -13.436
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -195.998226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.998226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.420013 (E_RNA)
where:
Base-Base interactions energy: -127.652
where: short stacking energy: -43.697
Base-Backbone interact. energy: -0.588
local terms energy: -69.179232
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -17.661
flat angles C4'-P-C4' energy: -13.092
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -9.961
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -189.534027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.534027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.567727 (E_RNA)
where:
Base-Base interactions energy: -128.635
where: short stacking energy: -50.921
Base-Backbone interact. energy: -0.324
local terms energy: -60.609612
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -15.061
flat angles P-C4'-P energy: -6.014
tors. eta vs tors. theta energy: -12.862
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -178.688277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.688277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.001137 (E_RNA)
where:
Base-Base interactions energy: -116.980
where: short stacking energy: -46.131
Base-Backbone interact. energy: 0.920
local terms energy: -65.941305
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -8.548
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -165.837787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.687609 (E_RNA)
where:
Base-Base interactions energy: -111.522
where: short stacking energy: -41.428
Base-Backbone interact. energy: -0.238
local terms energy: -57.927890
where:
bonds (distance) C4'-P energy: -10.238
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -5.129
tors. eta vs tors. theta energy: -8.178
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -116.838127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.491056 (E_RNA)
where:
Base-Base interactions energy: -70.244
where: short stacking energy: -28.757
Base-Backbone interact. energy: -0.316
local terms energy: -56.708231
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -11.225
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -4.604
Dist. restrs. and SS energy: 9.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -272.453926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.453926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.711778 (E_RNA)
where:
Base-Base interactions energy: -177.988
where: short stacking energy: -85.459
Base-Backbone interact. energy: -0.001
local terms energy: -94.723400
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -27.646
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: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -234.825988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.853562 (E_RNA)
where:
Base-Base interactions energy: -152.148
where: short stacking energy: -69.383
Base-Backbone interact. energy: -0.324
local terms energy: -82.544007
where:
bonds (distance) C4'-P energy: -17.353
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -16.162
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -19.723
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -203.126319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.244860 (E_RNA)
where:
Base-Base interactions energy: -143.103
where: short stacking energy: -59.359
Base-Backbone interact. energy: -0.490
local terms energy: -60.313561
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -10.984
flat angles C4'-P-C4' energy: -7.623
flat angles P-C4'-P energy: -15.445
tors. eta vs tors. theta energy: -13.540
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -191.999885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.999885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.329314 (E_RNA)
where:
Base-Base interactions energy: -129.702
where: short stacking energy: -50.374
Base-Backbone interact. energy: 2.133
local terms energy: -66.356134
where:
bonds (distance) C4'-P energy: -13.986
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -10.734
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -10.968
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -206.818065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.200980 (E_RNA)
where:
Base-Base interactions energy: -146.554
where: short stacking energy: -62.220
Base-Backbone interact. energy: 0.285
local terms energy: -61.586220
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -11.128
flat angles P-C4'-P energy: -4.653
tors. eta vs tors. theta energy: -17.056
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -182.825591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.825591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.745565 (E_RNA)
where:
Base-Base interactions energy: -115.311
where: short stacking energy: -46.060
Base-Backbone interact. energy: -0.047
local terms energy: -68.388128
where:
bonds (distance) C4'-P energy: -13.369
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -10.817
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -132.980960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.980960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.641814 (E_RNA)
where:
Base-Base interactions energy: -82.614
where: short stacking energy: -28.167
Base-Backbone interact. energy: 1.229
local terms energy: -56.255988
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -14.592
flat angles C4'-P-C4' energy: -9.080
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -7.107
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -132.968076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.968076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.328685 (E_RNA)
where:
Base-Base interactions energy: -95.469
where: short stacking energy: -23.477
Base-Backbone interact. energy: -0.305
local terms energy: -41.554235
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -10.908
flat angles C4'-P-C4' energy: -10.122
flat angles P-C4'-P energy: -4.887
tors. eta vs tors. theta energy: -2.635
Dist. restrs. and SS energy: 4.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -275.114670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.114670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.154466 (E_RNA)
where:
Base-Base interactions energy: -180.206
where: short stacking energy: -83.293
Base-Backbone interact. energy: -0.001
local terms energy: -94.947514
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -19.063
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -28.935
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -234.327881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.757467 (E_RNA)
where:
Base-Base interactions energy: -154.896
where: short stacking energy: -65.345
Base-Backbone interact. energy: -0.249
local terms energy: -79.679733
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -14.546
flat angles P-C4'-P energy: -13.377
tors. eta vs tors. theta energy: -19.526
Dist. restrs. and SS energy: 0.430 (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: 6
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -216.972663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.972663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.000592 (E_RNA)
where:
Base-Base interactions energy: -144.296
where: short stacking energy: -63.501
Base-Backbone interact. energy: -0.664
local terms energy: -74.189024
where:
bonds (distance) C4'-P energy: -10.993
bonds (distance) P-C4' energy: -18.331
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -14.802
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -195.212851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.212851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.387358 (E_RNA)
where:
Base-Base interactions energy: -131.485
where: short stacking energy: -56.136
Base-Backbone interact. energy: -0.287
local terms energy: -67.843762
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -11.516
flat angles P-C4'-P energy: -9.074
tors. eta vs tors. theta energy: -14.131
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -195.066818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.584958 (E_RNA)
where:
Base-Base interactions energy: -130.795
where: short stacking energy: -51.692
Base-Backbone interact. energy: -0.345
local terms energy: -64.445437
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -13.704
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -16.008
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -173.004665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.004665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.290220 (E_RNA)
where:
Base-Base interactions energy: -114.481
where: short stacking energy: -38.007
Base-Backbone interact. energy: -0.300
local terms energy: -58.508848
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -4.599
tors. eta vs tors. theta energy: -6.172
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: 7, replica: 7
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -152.789909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.193815 (E_RNA)
where:
Base-Base interactions energy: -96.911
where: short stacking energy: -41.311
Base-Backbone interact. energy: -0.151
local terms energy: -60.374493
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -12.889
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -8.958
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -142.818797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.818797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.605213 (E_RNA)
where:
Base-Base interactions energy: -93.126
where: short stacking energy: -40.011
Base-Backbone interact. energy: -0.301
local terms energy: -55.178392
where:
bonds (distance) C4'-P energy: -11.392
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: -4.976
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -278.945256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.945256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.252044 (E_RNA)
where:
Base-Base interactions energy: -179.600
where: short stacking energy: -86.480
Base-Backbone interact. energy: -0.000
local terms energy: -99.651759
where:
bonds (distance) C4'-P energy: -16.302
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -28.959
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: 4
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -217.610595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.972034 (E_RNA)
where:
Base-Base interactions energy: -147.066
where: short stacking energy: -64.905
Base-Backbone interact. energy: -0.600
local terms energy: -70.305086
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -17.328
flat angles P-C4'-P energy: -6.548
tors. eta vs tors. theta energy: -16.372
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: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -210.158653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.158653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.392619 (E_RNA)
where:
Base-Base interactions energy: -136.009
where: short stacking energy: -61.701
Base-Backbone interact. energy: 0.013
local terms energy: -75.302333
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -12.323
flat angles C4'-P-C4' energy: -14.367
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -17.238
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -217.959204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.959204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.052715 (E_RNA)
where:
Base-Base interactions energy: -147.034
where: short stacking energy: -58.308
Base-Backbone interact. energy: -0.078
local terms energy: -72.615880
where:
bonds (distance) C4'-P energy: -18.836
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -9.289
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -13.375
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -194.823172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.823172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.715921 (E_RNA)
where:
Base-Base interactions energy: -133.183
where: short stacking energy: -44.382
Base-Backbone interact. energy: -0.397
local terms energy: -62.135891
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -10.641
flat angles C4'-P-C4' energy: -13.340
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -11.175
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -165.261749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.368073 (E_RNA)
where:
Base-Base interactions energy: -105.407
where: short stacking energy: -37.280
Base-Backbone interact. energy: -0.294
local terms energy: -62.667006
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -10.613
flat angles P-C4'-P energy: -12.467
tors. eta vs tors. theta energy: -4.295
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -154.316875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.316875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.848289 (E_RNA)
where:
Base-Base interactions energy: -93.470
where: short stacking energy: -40.951
Base-Backbone interact. energy: -0.363
local terms energy: -65.015035
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -12.640
tors. eta vs tors. theta energy: -7.032
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -135.550374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.550374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.946190 (E_RNA)
where:
Base-Base interactions energy: -80.017
where: short stacking energy: -32.124
Base-Backbone interact. energy: 0.443
local terms energy: -61.372749
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -13.034
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -13.159
Dist. restrs. and SS energy: 5.396 (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: 3
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -271.296059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.296059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.361575 (E_RNA)
where:
Base-Base interactions energy: -179.694
where: short stacking energy: -87.506
Base-Backbone interact. energy: -0.002
local terms energy: -91.665285
where:
bonds (distance) C4'-P energy: -15.333
bonds (distance) P-C4' energy: -18.501
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -14.038
tors. eta vs tors. theta energy: -28.287
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: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -225.978722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.978722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.262037 (E_RNA)
where:
Base-Base interactions energy: -151.004
where: short stacking energy: -63.557
Base-Backbone interact. energy: -0.479
local terms energy: -75.063400
where:
bonds (distance) C4'-P energy: -13.877
bonds (distance) P-C4' energy: -12.750
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -19.366
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -217.063197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.063197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.358441 (E_RNA)
where:
Base-Base interactions energy: -147.752
where: short stacking energy: -66.840
Base-Backbone interact. energy: -0.412
local terms energy: -71.544985
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -16.815
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -195.722335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.722335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.772271 (E_RNA)
where:
Base-Base interactions energy: -135.214
where: short stacking energy: -53.581
Base-Backbone interact. energy: -0.253
local terms energy: -63.741277
where:
bonds (distance) C4'-P energy: -5.175
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -11.352
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -17.355
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -189.035751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.035751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.381142 (E_RNA)
where:
Base-Base interactions energy: -116.811
where: short stacking energy: -49.462
Base-Backbone interact. energy: -0.312
local terms energy: -72.258421
where:
bonds (distance) C4'-P energy: -16.138
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -7.267
tors. eta vs tors. theta energy: -11.596
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -178.441582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.975652 (E_RNA)
where:
Base-Base interactions energy: -119.169
where: short stacking energy: -43.398
Base-Backbone interact. energy: -0.461
local terms energy: -59.345154
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -8.260
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: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -155.119380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.755976 (E_RNA)
where:
Base-Base interactions energy: -103.936
where: short stacking energy: -37.205
Base-Backbone interact. energy: 2.730
local terms energy: -60.187703
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -12.199
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -6.638
Dist. restrs. and SS energy: 5.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -135.944803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.944803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.113698 (E_RNA)
where:
Base-Base interactions energy: -80.493
where: short stacking energy: -29.017
Base-Backbone interact. energy: -0.620
local terms energy: -59.209138
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -8.158
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -271.025132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.025132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.124904 (E_RNA)
where:
Base-Base interactions energy: -184.739
where: short stacking energy: -91.922
Base-Backbone interact. energy: -0.010
local terms energy: -86.376220
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -10.293
tors. eta vs tors. theta energy: -26.105
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: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -213.887271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.887271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.273542 (E_RNA)
where:
Base-Base interactions energy: -143.625
where: short stacking energy: -57.305
Base-Backbone interact. energy: -0.509
local terms energy: -70.140324
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -13.402
flat angles P-C4'-P energy: -7.646
tors. eta vs tors. theta energy: -17.298
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -205.669172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.669172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.051966 (E_RNA)
where:
Base-Base interactions energy: -141.732
where: short stacking energy: -52.001
Base-Backbone interact. energy: -0.311
local terms energy: -64.926802
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -6.329
tors. eta vs tors. theta energy: -13.008
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -210.738635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.738635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.404373 (E_RNA)
where:
Base-Base interactions energy: -134.531
where: short stacking energy: -55.054
Base-Backbone interact. energy: -0.525
local terms energy: -76.441083
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -10.161
tors. eta vs tors. theta energy: -16.534
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -179.161022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.825917 (E_RNA)
where:
Base-Base interactions energy: -121.798
where: short stacking energy: -43.239
Base-Backbone interact. energy: -0.466
local terms energy: -57.561220
where:
bonds (distance) C4'-P energy: -9.501
bonds (distance) P-C4' energy: -13.645
flat angles C4'-P-C4' energy: -13.381
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -9.460
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -182.162704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.162704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.373112 (E_RNA)
where:
Base-Base interactions energy: -126.581
where: short stacking energy: -50.505
Base-Backbone interact. energy: -0.377
local terms energy: -55.415320
where:
bonds (distance) C4'-P energy: -10.666
bonds (distance) P-C4' energy: -11.702
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -8.699
tors. eta vs tors. theta energy: -8.260
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: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -169.644483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.644483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.153526 (E_RNA)
where:
Base-Base interactions energy: -107.071
where: short stacking energy: -41.422
Base-Backbone interact. energy: -0.316
local terms energy: -64.766592
where:
bonds (distance) C4'-P energy: -12.254
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -7.041
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -125.306312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.217212 (E_RNA)
where:
Base-Base interactions energy: -78.508
where: short stacking energy: -19.701
Base-Backbone interact. energy: -0.773
local terms energy: -49.935918
where:
bonds (distance) C4'-P energy: -14.422
bonds (distance) P-C4' energy: -14.213
flat angles C4'-P-C4' energy: -14.284
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -1.279
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -275.650767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.650767 (E_RNA)
where:
Base-Base interactions energy: -183.099
where: short stacking energy: -88.108
Base-Backbone interact. energy: -0.004
local terms energy: -92.572100
where:
bonds (distance) C4'-P energy: -15.522
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -26.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -211.783487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.783487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.917525 (E_RNA)
where:
Base-Base interactions energy: -132.168
where: short stacking energy: -54.044
Base-Backbone interact. energy: -0.304
local terms energy: -80.266388
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -14.605
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -15.422
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -200.114411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.114411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.709367 (E_RNA)
where:
Base-Base interactions energy: -131.226
where: short stacking energy: -52.562
Base-Backbone interact. energy: -0.509
local terms energy: -68.974514
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -13.711
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -9.461
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -205.987057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.987057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.994212 (E_RNA)
where:
Base-Base interactions energy: -140.904
where: short stacking energy: -53.898
Base-Backbone interact. energy: -0.225
local terms energy: -66.675369
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -13.630
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -14.718
Dist. restrs. and SS energy: 1.007 (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: 8
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -162.875543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.478623 (E_RNA)
where:
Base-Base interactions energy: -115.383
where: short stacking energy: -34.752
Base-Backbone interact. energy: 0.948
local terms energy: -49.042823
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -8.405
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -0.815
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -175.564823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.564823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.262800 (E_RNA)
where:
Base-Base interactions energy: -113.364
where: short stacking energy: -46.850
Base-Backbone interact. energy: 0.507
local terms energy: -65.405705
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -15.463
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -9.821
Dist. restrs. and SS energy: 2.698 (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: 2
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -151.296211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.112772 (E_RNA)
where:
Base-Base interactions energy: -107.931
where: short stacking energy: -28.592
Base-Backbone interact. energy: 2.505
local terms energy: -48.632690
where:
bonds (distance) C4'-P energy: -10.679
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -11.597
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -5.817
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -135.669447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.822453 (E_RNA)
where:
Base-Base interactions energy: -83.433
where: short stacking energy: -28.164
Base-Backbone interact. energy: -0.374
local terms energy: -61.186253
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -13.127
flat angles P-C4'-P energy: -6.423
tors. eta vs tors. theta energy: -8.472
Dist. restrs. and SS energy: 7.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -278.596876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.596876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.719099 (E_RNA)
where:
Base-Base interactions energy: -184.112
where: short stacking energy: -87.580
Base-Backbone interact. energy: -0.012
local terms energy: -94.958110
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -19.620
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -27.043
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -214.842404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.842404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.898076 (E_RNA)
where:
Base-Base interactions energy: -135.401
where: short stacking energy: -51.997
Base-Backbone interact. energy: -0.512
local terms energy: -78.985088
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -18.598
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -9.560
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: 6
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -206.060638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.060638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.137991 (E_RNA)
where:
Base-Base interactions energy: -137.837
where: short stacking energy: -54.587
Base-Backbone interact. energy: -0.701
local terms energy: -67.876061
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -15.886
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -198.489817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.489817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.586913 (E_RNA)
where:
Base-Base interactions energy: -129.349
where: short stacking energy: -50.611
Base-Backbone interact. energy: -0.795
local terms energy: -69.443184
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -12.617
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -13.538
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -177.505203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.004716 (E_RNA)
where:
Base-Base interactions energy: -110.199
where: short stacking energy: -45.277
Base-Backbone interact. energy: -0.082
local terms energy: -68.724408
where:
bonds (distance) C4'-P energy: -12.185
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -10.073
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -176.984297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.653722 (E_RNA)
where:
Base-Base interactions energy: -121.254
where: short stacking energy: -41.703
Base-Backbone interact. energy: -0.725
local terms energy: -56.705866
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -11.598
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -3.015
tors. eta vs tors. theta energy: -8.299
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -173.936528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.936528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.485602 (E_RNA)
where:
Base-Base interactions energy: -109.115
where: short stacking energy: -41.307
Base-Backbone interact. energy: -0.218
local terms energy: -67.472243
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -136.793322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.793322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.179344 (E_RNA)
where:
Base-Base interactions energy: -97.909
where: short stacking energy: -37.984
Base-Backbone interact. energy: -0.005
local terms energy: -55.695221
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -8.036
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -6.538
Dist. restrs. and SS energy: 16.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -266.888058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.888058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.345913 (E_RNA)
where:
Base-Base interactions energy: -171.946
where: short stacking energy: -83.094
Base-Backbone interact. energy: -0.022
local terms energy: -95.378276
where:
bonds (distance) C4'-P energy: -15.488
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -27.944
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: 2, replica: 6
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -198.784427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.784427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.303743 (E_RNA)
where:
Base-Base interactions energy: -123.204
where: short stacking energy: -45.527
Base-Backbone interact. energy: -0.690
local terms energy: -76.682464
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -11.701
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -197.641001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.641001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.986013 (E_RNA)
where:
Base-Base interactions energy: -127.206
where: short stacking energy: -49.606
Base-Backbone interact. energy: -0.402
local terms energy: -70.378838
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -14.785
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -10.486
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -199.983766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.822166 (E_RNA)
where:
Base-Base interactions energy: -132.100
where: short stacking energy: -51.329
Base-Backbone interact. energy: -0.566
local terms energy: -68.156670
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -12.121
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -16.816
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: 7
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -188.063030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.959475 (E_RNA)
where:
Base-Base interactions energy: -129.300
where: short stacking energy: -53.226
Base-Backbone interact. energy: -0.129
local terms energy: -64.530662
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -11.636
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -8.885
Dist. restrs. and SS energy: 5.896 (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: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -185.353351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.353351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.066300 (E_RNA)
where:
Base-Base interactions energy: -119.847
where: short stacking energy: -44.289
Base-Backbone interact. energy: -0.459
local terms energy: -67.757774
where:
bonds (distance) C4'-P energy: -10.827
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -16.111
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -11.625
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -176.781458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.781458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.930250 (E_RNA)
where:
Base-Base interactions energy: -116.700
where: short stacking energy: -48.855
Base-Backbone interact. energy: -0.852
local terms energy: -61.378341
where:
bonds (distance) C4'-P energy: -11.165
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -14.877
tors. eta vs tors. theta energy: -10.316
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -133.553267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.433604 (E_RNA)
where:
Base-Base interactions energy: -103.370
where: short stacking energy: -33.045
Base-Backbone interact. energy: -0.416
local terms energy: -38.646733
where:
bonds (distance) C4'-P energy: -13.786
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.302
flat angles P-C4'-P energy: -5.820
tors. eta vs tors. theta energy: -2.884
Dist. restrs. and SS energy: 8.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -274.257348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.257348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.377474 (E_RNA)
where:
Base-Base interactions energy: -184.175
where: short stacking energy: -87.513
Base-Backbone interact. energy: -0.001
local terms energy: -90.201996
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -27.207
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: 2, replica: 6
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -205.014526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.014526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.390688 (E_RNA)
where:
Base-Base interactions energy: -135.167
where: short stacking energy: -45.068
Base-Backbone interact. energy: 0.201
local terms energy: -71.501231
where:
bonds (distance) C4'-P energy: -14.355
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -13.759
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -185.730456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.730456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.060058 (E_RNA)
where:
Base-Base interactions energy: -120.064
where: short stacking energy: -46.238
Base-Backbone interact. energy: -0.314
local terms energy: -67.681554
where:
bonds (distance) C4'-P energy: -19.129
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -11.161
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -11.068
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: 4, replica: 5
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -194.865356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.319586 (E_RNA)
where:
Base-Base interactions energy: -125.866
where: short stacking energy: -50.648
Base-Backbone interact. energy: -0.054
local terms energy: -69.399875
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -14.142
flat angles C4'-P-C4' energy: -13.522
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -11.838
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -188.869847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.869847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.993138 (E_RNA)
where:
Base-Base interactions energy: -121.195
where: short stacking energy: -41.499
Base-Backbone interact. energy: 2.048
local terms energy: -71.444901
where:
bonds (distance) C4'-P energy: -16.273
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -17.764
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -168.829096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.790232 (E_RNA)
where:
Base-Base interactions energy: -108.693
where: short stacking energy: -43.355
Base-Backbone interact. energy: -0.645
local terms energy: -67.452664
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -11.986
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -12.559
Dist. restrs. and SS energy: 7.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -138.857442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.062478 (E_RNA)
where:
Base-Base interactions energy: -98.384
where: short stacking energy: -30.283
Base-Backbone interact. energy: -0.356
local terms energy: -47.322477
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -1.662
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -8.519
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -149.004623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.004623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.247584 (E_RNA)
where:
Base-Base interactions energy: -90.992
where: short stacking energy: -35.618
Base-Backbone interact. energy: -0.638
local terms energy: -60.876143
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -9.519
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -5.822
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -268.509377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.661840 (E_RNA)
where:
Base-Base interactions energy: -181.447
where: short stacking energy: -86.307
Base-Backbone interact. energy: -0.002
local terms energy: -87.212122
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -13.965
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -25.552
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: 2, replica: 6
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -200.233496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.233496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.887985 (E_RNA)
where:
Base-Base interactions energy: -128.556
where: short stacking energy: -43.050
Base-Backbone interact. energy: -0.784
local terms energy: -71.548556
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -13.708
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -198.006881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.191523 (E_RNA)
where:
Base-Base interactions energy: -124.367
where: short stacking energy: -51.244
Base-Backbone interact. energy: -0.431
local terms energy: -77.647621
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -18.741
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -10.960
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -195.921636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.921636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.085103 (E_RNA)
where:
Base-Base interactions energy: -123.455
where: short stacking energy: -39.193
Base-Backbone interact. energy: -0.592
local terms energy: -72.038213
where:
bonds (distance) C4'-P energy: -15.706
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -10.977
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: 5, replica: 5
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -195.633005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.680888 (E_RNA)
where:
Base-Base interactions energy: -123.557
where: short stacking energy: -47.469
Base-Backbone interact. energy: -0.130
local terms energy: -72.007254
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -14.723
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -13.705
Dist. restrs. and SS energy: 0.048 (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: 7
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -173.865082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.541766 (E_RNA)
where:
Base-Base interactions energy: -118.623
where: short stacking energy: -44.798
Base-Backbone interact. energy: -0.438
local terms energy: -57.122579
where:
bonds (distance) C4'-P energy: -13.984
bonds (distance) P-C4' energy: -14.715
flat angles C4'-P-C4' energy: -6.858
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -9.720
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -139.733321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.447292 (E_RNA)
where:
Base-Base interactions energy: -84.701
where: short stacking energy: -27.607
Base-Backbone interact. energy: 2.205
local terms energy: -62.951471
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -15.520
flat angles C4'-P-C4' energy: -13.547
flat angles P-C4'-P energy: -11.350
tors. eta vs tors. theta energy: -6.765
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -176.775678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.775678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.705041 (E_RNA)
where:
Base-Base interactions energy: -120.765
where: short stacking energy: -53.846
Base-Backbone interact. energy: -0.320
local terms energy: -57.619444
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -16.464
flat angles C4'-P-C4' energy: -11.931
flat angles P-C4'-P energy: -7.855
tors. eta vs tors. theta energy: -7.135
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: 1, replica: 3
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -266.191777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.457569 (E_RNA)
where:
Base-Base interactions energy: -180.882
where: short stacking energy: -87.680
Base-Backbone interact. energy: -0.001
local terms energy: -86.034704
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -26.618
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -205.227657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.227657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.868009 (E_RNA)
where:
Base-Base interactions energy: -138.547
where: short stacking energy: -49.469
Base-Backbone interact. energy: -0.775
local terms energy: -68.554082
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -8.986
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: -15.444
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -204.286215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.387368 (E_RNA)
where:
Base-Base interactions energy: -134.265
where: short stacking energy: -52.923
Base-Backbone interact. energy: -0.572
local terms energy: -69.549971
where:
bonds (distance) C4'-P energy: -11.121
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -14.355
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -9.908
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: 4, replica: 4
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -201.282366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.282366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.784807 (E_RNA)
where:
Base-Base interactions energy: -134.838
where: short stacking energy: -56.944
Base-Backbone interact. energy: -0.401
local terms energy: -66.546210
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -9.847
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -12.162
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: 5, replica: 5
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -192.834781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.834781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.074277 (E_RNA)
where:
Base-Base interactions energy: -126.458
where: short stacking energy: -44.795
Base-Backbone interact. energy: -0.178
local terms energy: -66.438573
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -13.492
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -10.861
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: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -151.699291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.699291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.518006 (E_RNA)
where:
Base-Base interactions energy: -112.121
where: short stacking energy: -46.074
Base-Backbone interact. energy: 0.119
local terms energy: -42.516953
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -11.515
flat angles C4'-P-C4' energy: -1.195
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -5.077
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -178.463633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.463633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.942101 (E_RNA)
where:
Base-Base interactions energy: -116.261
where: short stacking energy: -47.695
Base-Backbone interact. energy: -0.335
local terms energy: -66.341886
where:
bonds (distance) C4'-P energy: -15.619
bonds (distance) P-C4' energy: -13.799
flat angles C4'-P-C4' energy: -15.466
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -8.225
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.995 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -126.915837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.915837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.331853 (E_RNA)
where:
Base-Base interactions energy: -78.578
where: short stacking energy: -32.304
Base-Backbone interact. energy: -0.627
local terms energy: -60.126260
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -10.271
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -9.516
Dist. restrs. and SS energy: 12.416 (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: 189
Temperature: 0.900000
Total energy: -268.409957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.409957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.478145 (E_RNA)
where:
Base-Base interactions energy: -182.638
where: short stacking energy: -87.599
Base-Backbone interact. energy: -0.000
local terms energy: -86.445597
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -16.030
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -25.987
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -207.309108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.309108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.413372 (E_RNA)
where:
Base-Base interactions energy: -141.538
where: short stacking energy: -47.393
Base-Backbone interact. energy: -0.785
local terms energy: -65.408162
where:
bonds (distance) C4'-P energy: -14.976
bonds (distance) P-C4' energy: -13.158
flat angles C4'-P-C4' energy: -13.743
flat angles P-C4'-P energy: -13.512
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -206.848952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.848952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.895260 (E_RNA)
where:
Base-Base interactions energy: -140.193
where: short stacking energy: -49.538
Base-Backbone interact. energy: -1.504
local terms energy: -65.198978
where:
bonds (distance) C4'-P energy: -6.197
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -16.713
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -195.744735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.130167 (E_RNA)
where:
Base-Base interactions energy: -121.559
where: short stacking energy: -48.276
Base-Backbone interact. energy: -0.493
local terms energy: -76.078991
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: -13.139
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: 5, replica: 5
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -196.311769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.665604 (E_RNA)
where:
Base-Base interactions energy: -126.924
where: short stacking energy: -48.689
Base-Backbone interact. energy: -0.134
local terms energy: -69.886219
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -13.180
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -10.733
Dist. restrs. and SS energy: 0.354 (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: 8
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -193.261714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.261714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.825352 (E_RNA)
where:
Base-Base interactions energy: -124.819
where: short stacking energy: -54.312
Base-Backbone interact. energy: -0.452
local terms energy: -70.637617
where:
bonds (distance) C4'-P energy: -13.312
bonds (distance) P-C4' energy: -14.715
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -13.113
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -156.646801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.646801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.474188 (E_RNA)
where:
Base-Base interactions energy: -112.482
where: short stacking energy: -50.065
Base-Backbone interact. energy: -0.264
local terms energy: -48.728019
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -9.096
flat angles C4'-P-C4' energy: -5.509
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -11.251
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -124.447106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.447106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.491260 (E_RNA)
where:
Base-Base interactions energy: -75.788
where: short stacking energy: -24.490
Base-Backbone interact. energy: -0.097
local terms energy: -56.606785
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -7.857
Dist. restrs. and SS energy: 8.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -278.120037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.120037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.167772 (E_RNA)
where:
Base-Base interactions energy: -184.337
where: short stacking energy: -90.186
Base-Backbone interact. energy: -0.001
local terms energy: -94.192963
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -19.247
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -25.987
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -207.262599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.397612 (E_RNA)
where:
Base-Base interactions energy: -148.244
where: short stacking energy: -57.028
Base-Backbone interact. energy: -0.002
local terms energy: -60.430447
where:
bonds (distance) C4'-P energy: -8.625
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -17.573
flat angles P-C4'-P energy: -7.662
tors. eta vs tors. theta energy: -9.304
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -208.396712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.396712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.557767 (E_RNA)
where:
Base-Base interactions energy: -139.191
where: short stacking energy: -48.947
Base-Backbone interact. energy: -0.106
local terms energy: -70.786899
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -15.207
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -200.121825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.121825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.866320 (E_RNA)
where:
Base-Base interactions energy: -137.219
where: short stacking energy: -60.680
Base-Backbone interact. energy: -0.710
local terms energy: -62.937541
where:
bonds (distance) C4'-P energy: -10.953
bonds (distance) P-C4' energy: -9.800
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -8.935
tors. eta vs tors. theta energy: -16.857
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: 5
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -190.722531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.722531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.780105 (E_RNA)
where:
Base-Base interactions energy: -127.814
where: short stacking energy: -43.416
Base-Backbone interact. energy: -0.318
local terms energy: -63.921531
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -9.365
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -181.690585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.690585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.703560 (E_RNA)
where:
Base-Base interactions energy: -124.632
where: short stacking energy: -51.723
Base-Backbone interact. energy: 2.224
local terms energy: -69.580094
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -16.674
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -13.101
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.284 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -157.561895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.561895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.697644 (E_RNA)
where:
Base-Base interactions energy: -102.682
where: short stacking energy: -41.911
Base-Backbone interact. energy: -0.293
local terms energy: -57.722712
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -12.658
flat angles P-C4'-P energy: -4.660
tors. eta vs tors. theta energy: -10.369
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -136.924090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.924090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.269331 (E_RNA)
where:
Base-Base interactions energy: -96.171
where: short stacking energy: -31.779
Base-Backbone interact. energy: 0.135
local terms energy: -42.233816
where:
bonds (distance) C4'-P energy: -8.550
bonds (distance) P-C4' energy: -12.442
flat angles C4'-P-C4' energy: -9.014
flat angles P-C4'-P energy: -3.084
tors. eta vs tors. theta energy: -9.143
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -278.088934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.088934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.169221 (E_RNA)
where:
Base-Base interactions energy: -187.087
where: short stacking energy: -92.306
Base-Backbone interact. energy: -0.001
local terms energy: -91.667162
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -18.120
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -27.253
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -203.298003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.359846 (E_RNA)
where:
Base-Base interactions energy: -138.732
where: short stacking energy: -52.676
Base-Backbone interact. energy: -0.906
local terms energy: -63.788637
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -8.791
flat angles P-C4'-P energy: -9.088
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 0.062 (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: 2
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -206.365507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.365507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.894627 (E_RNA)
where:
Base-Base interactions energy: -135.598
where: short stacking energy: -51.001
Base-Backbone interact. energy: -0.723
local terms energy: -70.573622
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -6.900
tors. eta vs tors. theta energy: -13.003
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -210.622608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.622608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.563534 (E_RNA)
where:
Base-Base interactions energy: -140.250
where: short stacking energy: -64.132
Base-Backbone interact. energy: -0.009
local terms energy: -71.304339
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -10.730
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -15.247
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -187.301898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.301898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.872821 (E_RNA)
where:
Base-Base interactions energy: -127.547
where: short stacking energy: -52.239
Base-Backbone interact. energy: -0.569
local terms energy: -61.756169
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -17.650
flat angles C4'-P-C4' energy: -11.662
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -11.059
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -182.065315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.065315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.178009 (E_RNA)
where:
Base-Base interactions energy: -125.255
where: short stacking energy: -45.737
Base-Backbone interact. energy: 1.289
local terms energy: -64.881739
where:
bonds (distance) C4'-P energy: -16.960
bonds (distance) P-C4' energy: -13.932
flat angles C4'-P-C4' energy: -10.912
flat angles P-C4'-P energy: -8.012
tors. eta vs tors. theta energy: -15.065
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -193.248574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.248574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.723875 (E_RNA)
where:
Base-Base interactions energy: -132.000
where: short stacking energy: -54.551
Base-Backbone interact. energy: 0.244
local terms energy: -63.379222
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -9.130
flat angles C4'-P-C4' energy: -13.445
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -14.827
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -118.061117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.061117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.200985 (E_RNA)
where:
Base-Base interactions energy: -75.791
where: short stacking energy: -32.579
Base-Backbone interact. energy: 0.429
local terms energy: -49.838985
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -7.117
flat angles P-C4'-P energy: -5.807
tors. eta vs tors. theta energy: -3.466
Dist. restrs. and SS energy: 7.140 (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: 192
Temperature: 0.900000
Total energy: -275.825243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.825243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.894790 (E_RNA)
where:
Base-Base interactions energy: -182.086
where: short stacking energy: -89.237
Base-Backbone interact. energy: -0.004
local terms energy: -94.270290
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -27.495
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -205.435928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.680503 (E_RNA)
where:
Base-Base interactions energy: -142.951
where: short stacking energy: -49.765
Base-Backbone interact. energy: -1.562
local terms energy: -61.166697
where:
bonds (distance) C4'-P energy: -14.153
bonds (distance) P-C4' energy: -11.801
flat angles C4'-P-C4' energy: -10.605
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -14.355
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -212.534727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.918544 (E_RNA)
where:
Base-Base interactions energy: -134.422
where: short stacking energy: -55.376
Base-Backbone interact. energy: -0.259
local terms energy: -78.236682
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -11.118
tors. eta vs tors. theta energy: -15.079
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -203.140798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.140798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.632382 (E_RNA)
where:
Base-Base interactions energy: -134.827
where: short stacking energy: -49.779
Base-Backbone interact. energy: -1.045
local terms energy: -67.759685
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -13.462
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -8.881
Dist. restrs. and SS energy: 0.492 (S_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: 192
Temperature: 1.157143
Total energy: -188.943081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.943081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.609360 (E_RNA)
where:
Base-Base interactions energy: -121.343
where: short stacking energy: -49.748
Base-Backbone interact. energy: -0.478
local terms energy: -71.788166
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -13.934
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -13.383
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -194.550075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.550075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.591795 (E_RNA)
where:
Base-Base interactions energy: -137.125
where: short stacking energy: -61.024
Base-Backbone interact. energy: 0.150
local terms energy: -58.616417
where:
bonds (distance) C4'-P energy: -12.431
bonds (distance) P-C4' energy: -16.636
flat angles C4'-P-C4' energy: -12.270
flat angles P-C4'-P energy: -8.983
tors. eta vs tors. theta energy: -8.297
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -188.580634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.580634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.029380 (E_RNA)
where:
Base-Base interactions energy: -127.220
where: short stacking energy: -49.932
Base-Backbone interact. energy: -0.685
local terms energy: -62.777475
where:
bonds (distance) C4'-P energy: -9.992
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -14.538
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: -14.888
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -108.756378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.756378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.558800 (E_RNA)
where:
Base-Base interactions energy: -57.394
where: short stacking energy: -20.918
Base-Backbone interact. energy: 0.062
local terms energy: -60.226598
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: 0.057
Dist. restrs. and SS energy: 8.802 (S_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: -274.947103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.158763 (E_RNA)
where:
Base-Base interactions energy: -185.226
where: short stacking energy: -89.448
Base-Backbone interact. energy: -0.007
local terms energy: -89.997831
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -16.613
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -26.726
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -211.302518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.302518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.625239 (E_RNA)
where:
Base-Base interactions energy: -140.639
where: short stacking energy: -57.706
Base-Backbone interact. energy: -0.452
local terms energy: -70.533928
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -7.438
tors. eta vs tors. theta energy: -14.925
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: 3, replica: 6
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -198.836903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.836903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.774843 (E_RNA)
where:
Base-Base interactions energy: -131.233
where: short stacking energy: -47.385
Base-Backbone interact. energy: -0.714
local terms energy: -69.932347
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -11.838
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -205.851677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.851677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.929173 (E_RNA)
where:
Base-Base interactions energy: -135.757
where: short stacking energy: -45.551
Base-Backbone interact. energy: -1.021
local terms energy: -69.150795
where:
bonds (distance) C4'-P energy: -13.114
bonds (distance) P-C4' energy: -14.609
flat angles C4'-P-C4' energy: -18.943
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -11.361
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -188.309751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.309751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.404807 (E_RNA)
where:
Base-Base interactions energy: -127.225
where: short stacking energy: -61.533
Base-Backbone interact. energy: 1.278
local terms energy: -68.879502
where:
bonds (distance) C4'-P energy: -14.782
bonds (distance) P-C4' energy: -7.898
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -17.202
Dist. restrs. and SS energy: 6.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -196.656737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.656737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.886791 (E_RNA)
where:
Base-Base interactions energy: -131.993
where: short stacking energy: -55.445
Base-Backbone interact. energy: -0.697
local terms energy: -65.401449
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -10.128
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -9.199
tors. eta vs tors. theta energy: -11.228
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -169.317385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.978164 (E_RNA)
where:
Base-Base interactions energy: -113.513
where: short stacking energy: -46.843
Base-Backbone interact. energy: -0.676
local terms energy: -55.789729
where:
bonds (distance) C4'-P energy: -12.013
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -136.617562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.617562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.999961 (E_RNA)
where:
Base-Base interactions energy: -86.217
where: short stacking energy: -33.475
Base-Backbone interact. energy: -1.067
local terms energy: -52.716048
where:
bonds (distance) C4'-P energy: -7.843
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -6.296
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -282.320912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.320912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.497984 (E_RNA)
where:
Base-Base interactions energy: -187.755
where: short stacking energy: -91.831
Base-Backbone interact. energy: -0.000
local terms energy: -95.772732
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -15.617
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -27.402
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -223.284163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.284163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.354889 (E_RNA)
where:
Base-Base interactions energy: -144.905
where: short stacking energy: -55.313
Base-Backbone interact. energy: -1.754
local terms energy: -76.696063
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -18.847
flat angles P-C4'-P energy: -14.550
tors. eta vs tors. theta energy: -12.635
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: 6
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -199.459456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.459456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.092047 (E_RNA)
where:
Base-Base interactions energy: -135.431
where: short stacking energy: -51.341
Base-Backbone interact. energy: 1.077
local terms energy: -68.677160
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -11.575
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -11.596
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -204.420830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.420830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.560308 (E_RNA)
where:
Base-Base interactions energy: -136.640
where: short stacking energy: -43.491
Base-Backbone interact. energy: 1.945
local terms energy: -69.865842
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -14.687
flat angles C4'-P-C4' energy: -16.377
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -9.534
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: 1
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -188.939384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.939384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.788039 (E_RNA)
where:
Base-Base interactions energy: -124.598
where: short stacking energy: -54.651
Base-Backbone interact. energy: 2.827
local terms energy: -70.236315
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -180.020345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.020345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.191717 (E_RNA)
where:
Base-Base interactions energy: -115.151
where: short stacking energy: -40.694
Base-Backbone interact. energy: -0.494
local terms energy: -67.789893
where:
bonds (distance) C4'-P energy: -14.934
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -18.251
flat angles P-C4'-P energy: -8.016
tors. eta vs tors. theta energy: -8.915
Dist. restrs. and SS energy: 3.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -185.719546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.368172 (E_RNA)
where:
Base-Base interactions energy: -124.405
where: short stacking energy: -42.482
Base-Backbone interact. energy: -0.117
local terms energy: -61.846181
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -11.862
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -131.868503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.868503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.253907 (E_RNA)
where:
Base-Base interactions energy: -89.904
where: short stacking energy: -30.647
Base-Backbone interact. energy: -0.867
local terms energy: -47.482307
where:
bonds (distance) C4'-P energy: -4.859
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -4.987
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: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -278.113196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.507927 (E_RNA)
where:
Base-Base interactions energy: -186.289
where: short stacking energy: -92.554
Base-Backbone interact. energy: -0.000
local terms energy: -93.075998
where:
bonds (distance) C4'-P energy: -15.495
bonds (distance) P-C4' energy: -14.404
flat angles C4'-P-C4' energy: -18.613
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -28.217
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -220.530759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.530759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.052482 (E_RNA)
where:
Base-Base interactions energy: -140.251
where: short stacking energy: -56.918
Base-Backbone interact. energy: 0.390
local terms energy: -81.506248
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -12.762
Dist. restrs. and SS energy: 0.522 (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: 6
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -211.307196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.351249 (E_RNA)
where:
Base-Base interactions energy: -144.629
where: short stacking energy: -57.776
Base-Backbone interact. energy: 1.369
local terms energy: -68.194227
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -14.182
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -176.118358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.541694 (E_RNA)
where:
Base-Base interactions energy: -113.391
where: short stacking energy: -50.846
Base-Backbone interact. energy: -0.685
local terms energy: -70.510130
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -15.031
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -12.843
Dist. restrs. and SS energy: 8.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -188.400868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.400868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.641217 (E_RNA)
where:
Base-Base interactions energy: -125.135
where: short stacking energy: -45.633
Base-Backbone interact. energy: -1.152
local terms energy: -62.354443
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -7.409
tors. eta vs tors. theta energy: -9.168
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: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -185.590197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.724352 (E_RNA)
where:
Base-Base interactions energy: -120.019
where: short stacking energy: -43.897
Base-Backbone interact. energy: 0.227
local terms energy: -66.934106
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -14.494
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -10.751
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -181.776742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.776742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.740171 (E_RNA)
where:
Base-Base interactions energy: -121.498
where: short stacking energy: -46.034
Base-Backbone interact. energy: -0.531
local terms energy: -61.764761
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -10.530
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -112.152965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.120700 (E_RNA)
where:
Base-Base interactions energy: -68.372
where: short stacking energy: -36.114
Base-Backbone interact. energy: -0.876
local terms energy: -49.873091
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -7.650
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -0.973
Dist. restrs. and SS energy: 6.968 (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: 3
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -278.781378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.781378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.078333 (E_RNA)
where:
Base-Base interactions energy: -185.305
where: short stacking energy: -90.410
Base-Backbone interact. energy: -0.000
local terms energy: -93.772544
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -28.242
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -233.904340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.904340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.448172 (E_RNA)
where:
Base-Base interactions energy: -153.802
where: short stacking energy: -71.766
Base-Backbone interact. energy: -0.132
local terms energy: -80.513354
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -14.401
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -189.790784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.790784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.028227 (E_RNA)
where:
Base-Base interactions energy: -124.749
where: short stacking energy: -46.752
Base-Backbone interact. energy: -0.194
local terms energy: -68.495046
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -9.569
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -206.068155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.068155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.794325 (E_RNA)
where:
Base-Base interactions energy: -134.823
where: short stacking energy: -51.821
Base-Backbone interact. energy: -0.635
local terms energy: -71.611518
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -17.509
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -9.958
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -205.717628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.845288 (E_RNA)
where:
Base-Base interactions energy: -140.814
where: short stacking energy: -58.388
Base-Backbone interact. energy: -0.793
local terms energy: -64.238736
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -10.115
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -14.771
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: 2
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -171.353590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.353590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.369808 (E_RNA)
where:
Base-Base interactions energy: -114.194
where: short stacking energy: -39.826
Base-Backbone interact. energy: -0.788
local terms energy: -57.388573
where:
bonds (distance) C4'-P energy: -19.153
bonds (distance) P-C4' energy: -10.638
flat angles C4'-P-C4' energy: -13.152
flat angles P-C4'-P energy: -7.264
tors. eta vs tors. theta energy: -7.181
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -176.694876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.769475 (E_RNA)
where:
Base-Base interactions energy: -114.027
where: short stacking energy: -44.547
Base-Backbone interact. energy: 0.012
local terms energy: -64.437508
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -14.679
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -10.231
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -95.201539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.201539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.446690 (E_RNA)
where:
Base-Base interactions energy: -57.581
where: short stacking energy: -29.736
Base-Backbone interact. energy: -1.279
local terms energy: -45.587559
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -11.982
flat angles C4'-P-C4' energy: -9.216
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: 1.060
Dist. restrs. and SS energy: 9.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -282.430986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.430986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.503615 (E_RNA)
where:
Base-Base interactions energy: -189.386
where: short stacking energy: -91.647
Base-Backbone interact. energy: -0.001
local terms energy: -93.117313
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -28.080
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -229.488558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.562290 (E_RNA)
where:
Base-Base interactions energy: -152.525
where: short stacking energy: -65.380
Base-Backbone interact. energy: -0.091
local terms energy: -76.946123
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -5.330
tors. eta vs tors. theta energy: -17.269
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -175.360810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.924342 (E_RNA)
where:
Base-Base interactions energy: -115.605
where: short stacking energy: -52.457
Base-Backbone interact. energy: -0.149
local terms energy: -66.255753
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -15.008
flat angles C4'-P-C4' energy: -12.115
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -10.577
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -208.049612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.049612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.172956 (E_RNA)
where:
Base-Base interactions energy: -141.519
where: short stacking energy: -54.969
Base-Backbone interact. energy: -0.307
local terms energy: -66.347380
where:
bonds (distance) C4'-P energy: -10.390
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -12.275
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: 5, replica: 6
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -196.783228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.783228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.902004 (E_RNA)
where:
Base-Base interactions energy: -139.072
where: short stacking energy: -51.471
Base-Backbone interact. energy: -0.499
local terms energy: -58.608853
where:
bonds (distance) C4'-P energy: -9.387
bonds (distance) P-C4' energy: -11.563
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -11.949
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -176.328060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.529197 (E_RNA)
where:
Base-Base interactions energy: -112.657
where: short stacking energy: -33.587
Base-Backbone interact. energy: -0.560
local terms energy: -63.384095
where:
bonds (distance) C4'-P energy: -10.331
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -6.737
tors. eta vs tors. theta energy: -10.907
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -185.773441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.945659 (E_RNA)
where:
Base-Base interactions energy: -131.282
where: short stacking energy: -52.029
Base-Backbone interact. energy: 0.459
local terms energy: -55.287854
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -10.838
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -7.029
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -110.334901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.334901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.873861 (E_RNA)
where:
Base-Base interactions energy: -62.541
where: short stacking energy: -20.747
Base-Backbone interact. energy: -0.394
local terms energy: -56.347735
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -12.635
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -3.996
Dist. restrs. and SS energy: 7.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -274.022986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.343060 (E_RNA)
where:
Base-Base interactions energy: -182.617
where: short stacking energy: -85.857
Base-Backbone interact. energy: -0.001
local terms energy: -91.725514
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -14.623
flat angles C4'-P-C4' energy: -20.607
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -26.801
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -232.737513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.737513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.895921 (E_RNA)
where:
Base-Base interactions energy: -152.330
where: short stacking energy: -62.753
Base-Backbone interact. energy: 0.711
local terms energy: -81.276903
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -18.792
flat angles P-C4'-P energy: -13.149
tors. eta vs tors. theta energy: -16.341
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: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -219.717786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.717786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.746511 (E_RNA)
where:
Base-Base interactions energy: -142.773
where: short stacking energy: -59.631
Base-Backbone interact. energy: 0.057
local terms energy: -77.030065
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -15.613
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -183.562233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.684461 (E_RNA)
where:
Base-Base interactions energy: -118.662
where: short stacking energy: -55.626
Base-Backbone interact. energy: -0.552
local terms energy: -70.470808
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -15.244
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -12.956
Dist. restrs. and SS energy: 6.122 (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: 6
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -206.295071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.843420 (E_RNA)
where:
Base-Base interactions energy: -140.764
where: short stacking energy: -56.585
Base-Backbone interact. energy: -0.840
local terms energy: -66.484170
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -13.149
flat angles C4'-P-C4' energy: -15.160
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -13.765
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -176.928415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.928415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.216404 (E_RNA)
where:
Base-Base interactions energy: -113.833
where: short stacking energy: -41.733
Base-Backbone interact. energy: -0.562
local terms energy: -64.074055
where:
bonds (distance) C4'-P energy: -11.565
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -6.134
tors. eta vs tors. theta energy: -14.266
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -193.775146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.775146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.932533 (E_RNA)
where:
Base-Base interactions energy: -132.495
where: short stacking energy: -53.237
Base-Backbone interact. energy: -0.429
local terms energy: -61.008280
where:
bonds (distance) C4'-P energy: -12.984
bonds (distance) P-C4' energy: -13.777
flat angles C4'-P-C4' energy: -14.438
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -8.772
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: 8, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -112.012472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.012472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.168724 (E_RNA)
where:
Base-Base interactions energy: -70.417
where: short stacking energy: -23.424
Base-Backbone interact. energy: 2.493
local terms energy: -56.199801
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -10.897
flat angles P-C4'-P energy: -7.146
tors. eta vs tors. theta energy: -1.045
Dist. restrs. and SS energy: 11.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -278.740861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.020277 (E_RNA)
where:
Base-Base interactions energy: -182.407
where: short stacking energy: -87.793
Base-Backbone interact. energy: -0.000
local terms energy: -98.594000
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -28.830
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -218.188856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.188856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.336931 (E_RNA)
where:
Base-Base interactions energy: -146.592
where: short stacking energy: -58.728
Base-Backbone interact. energy: -0.129
local terms energy: -71.616172
where:
bonds (distance) C4'-P energy: -16.145
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -11.239
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: 5
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -211.509579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.509579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.068839 (E_RNA)
where:
Base-Base interactions energy: -142.828
where: short stacking energy: -64.286
Base-Backbone interact. energy: -0.510
local terms energy: -68.731433
where:
bonds (distance) C4'-P energy: -11.026
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -17.395
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -17.146
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -186.483152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.714790 (E_RNA)
where:
Base-Base interactions energy: -134.261
where: short stacking energy: -49.441
Base-Backbone interact. energy: -0.980
local terms energy: -52.280743
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -11.993
flat angles C4'-P-C4' energy: -7.583
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -11.060
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -169.799982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.799982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.519412 (E_RNA)
where:
Base-Base interactions energy: -106.398
where: short stacking energy: -44.291
Base-Backbone interact. energy: -0.101
local terms energy: -69.900449
where:
bonds (distance) C4'-P energy: -10.910
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -13.602
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -203.351523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.251453 (E_RNA)
where:
Base-Base interactions energy: -138.355
where: short stacking energy: -56.343
Base-Backbone interact. energy: -0.445
local terms energy: -65.451381
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -11.896
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -13.814
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: 7, replica: 2
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -182.405748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.405748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.840571 (E_RNA)
where:
Base-Base interactions energy: -127.750
where: short stacking energy: -39.480
Base-Backbone interact. energy: 2.483
local terms energy: -58.407304
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -15.171
flat angles C4'-P-C4' energy: -13.527
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -6.381
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -121.799984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.799984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.866550 (E_RNA)
where:
Base-Base interactions energy: -75.082
where: short stacking energy: -18.119
Base-Backbone interact. energy: 0.942
local terms energy: -52.909015
where:
bonds (distance) C4'-P energy: -15.791
bonds (distance) P-C4' energy: -12.971
flat angles C4'-P-C4' energy: -10.078
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -4.204
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -270.192909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.192909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.279348 (E_RNA)
where:
Base-Base interactions energy: -183.977
where: short stacking energy: -88.361
Base-Backbone interact. energy: -0.000
local terms energy: -86.490673
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -16.659
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -28.335
Dist. restrs. and SS energy: 0.086 (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: 4
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -211.744513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.744513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.109643 (E_RNA)
where:
Base-Base interactions energy: -144.254
where: short stacking energy: -55.348
Base-Backbone interact. energy: -0.193
local terms energy: -67.662291
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -10.692
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -9.870
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -231.174127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.174127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.530436 (E_RNA)
where:
Base-Base interactions energy: -153.982
where: short stacking energy: -62.294
Base-Backbone interact. energy: -0.320
local terms energy: -77.228860
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -15.261
flat angles C4'-P-C4' energy: -20.505
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -13.764
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: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -197.335984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.739645 (E_RNA)
where:
Base-Base interactions energy: -135.747
where: short stacking energy: -52.902
Base-Backbone interact. energy: 0.608
local terms energy: -63.601535
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -13.377
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -6.784
tors. eta vs tors. theta energy: -14.071
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: 5, replica: 8
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -195.715178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.483664 (E_RNA)
where:
Base-Base interactions energy: -128.136
where: short stacking energy: -53.748
Base-Backbone interact. energy: -0.532
local terms energy: -68.531330
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -10.980
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -13.337
Dist. restrs. and SS energy: 0.768 (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: 1
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -182.855422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.531046 (E_RNA)
where:
Base-Base interactions energy: -119.498
where: short stacking energy: -51.831
Base-Backbone interact. energy: -0.178
local terms energy: -70.901492
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -11.605
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -17.677
Dist. restrs. and SS energy: 5.676 (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: 200
Temperature: 1.285714
Total energy: -167.570609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.570609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.734310 (E_RNA)
where:
Base-Base interactions energy: -117.811
where: short stacking energy: -40.956
Base-Backbone interact. energy: 1.485
local terms energy: -51.408184
where:
bonds (distance) C4'-P energy: -10.899
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -4.988
tors. eta vs tors. theta energy: -5.822
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: 8, replica: 7
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -142.305722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.305722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.139163 (E_RNA)
where:
Base-Base interactions energy: -86.823
where: short stacking energy: -31.708
Base-Backbone interact. energy: -0.116
local terms energy: -59.413318
where:
bonds (distance) C4'-P energy: -8.998
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -11.872
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -7.216
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -276.660293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.133488 (E_RNA)
where:
Base-Base interactions energy: -187.862
where: short stacking energy: -86.614
Base-Backbone interact. energy: -0.000
local terms energy: -89.873709
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -27.912
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -235.042714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.042714 (E_RNA)
where:
Base-Base interactions energy: -155.987
where: short stacking energy: -67.038
Base-Backbone interact. energy: -0.228
local terms energy: -78.827969
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -18.483
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: -18.917
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: 4
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -214.073672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.073672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.265931 (E_RNA)
where:
Base-Base interactions energy: -143.983
where: short stacking energy: -55.073
Base-Backbone interact. energy: 0.163
local terms energy: -70.683256
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -14.408
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -10.837
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -207.415616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.415616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.134298 (E_RNA)
where:
Base-Base interactions energy: -141.217
where: short stacking energy: -57.501
Base-Backbone interact. energy: 0.248
local terms energy: -67.164956
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -11.913
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -12.448
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -179.844490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.844490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.348304 (E_RNA)
where:
Base-Base interactions energy: -126.030
where: short stacking energy: -44.026
Base-Backbone interact. energy: 9.290
local terms energy: -65.608123
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -18.227
flat angles P-C4'-P energy: 0.424
tors. eta vs tors. theta energy: -15.232
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -180.860748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.157559 (E_RNA)
where:
Base-Base interactions energy: -120.826
where: short stacking energy: -40.952
Base-Backbone interact. energy: -0.655
local terms energy: -59.676670
where:
bonds (distance) C4'-P energy: -10.299
bonds (distance) P-C4' energy: -12.453
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -11.359
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: 1
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -159.212453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.212453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.560848 (E_RNA)
where:
Base-Base interactions energy: -101.361
where: short stacking energy: -34.952
Base-Backbone interact. energy: 0.197
local terms energy: -63.050440
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -17.773
flat angles C4'-P-C4' energy: -10.101
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -9.661
Dist. restrs. and SS energy: 4.348 (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: 201
Temperature: 1.350000
Total energy: -129.395626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.480843 (E_RNA)
where:
Base-Base interactions energy: -87.842
where: short stacking energy: -29.409
Base-Backbone interact. energy: -0.442
local terms energy: -47.196882
where:
bonds (distance) C4'-P energy: -8.247
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -13.494
flat angles P-C4'-P energy: -4.850
tors. eta vs tors. theta energy: -6.099
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -245.760289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.760289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.061657 (E_RNA)
where:
Base-Base interactions energy: -156.852
where: short stacking energy: -69.286
Base-Backbone interact. energy: -0.336
local terms energy: -88.873295
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -17.504
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: 3
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -266.246909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.246909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.275993 (E_RNA)
where:
Base-Base interactions energy: -177.548
where: short stacking energy: -87.925
Base-Backbone interact. energy: -0.000
local terms energy: -90.125012
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -28.526
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -219.646345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.646345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.096972 (E_RNA)
where:
Base-Base interactions energy: -144.651
where: short stacking energy: -57.321
Base-Backbone interact. energy: -1.147
local terms energy: -74.299003
where:
bonds (distance) C4'-P energy: -15.304
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -12.749
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -220.543070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.543070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.614120 (E_RNA)
where:
Base-Base interactions energy: -145.398
where: short stacking energy: -57.942
Base-Backbone interact. energy: -0.398
local terms energy: -74.818804
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -15.470
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -13.999
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -183.005528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.600203 (E_RNA)
where:
Base-Base interactions energy: -116.752
where: short stacking energy: -52.741
Base-Backbone interact. energy: -0.865
local terms energy: -69.983522
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -14.633
flat angles P-C4'-P energy: -6.438
tors. eta vs tors. theta energy: -15.065
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -181.918510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.918510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.483245 (E_RNA)
where:
Base-Base interactions energy: -114.318
where: short stacking energy: -45.280
Base-Backbone interact. energy: -0.551
local terms energy: -67.613976
where:
bonds (distance) C4'-P energy: -11.564
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -12.228
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: 7, replica: 1
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -140.024846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.131478 (E_RNA)
where:
Base-Base interactions energy: -99.864
where: short stacking energy: -38.641
Base-Backbone interact. energy: 1.715
local terms energy: -46.839161
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -10.018
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -8.415
tors. eta vs tors. theta energy: -3.744
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -123.377101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.377101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.689602 (E_RNA)
where:
Base-Base interactions energy: -77.876
where: short stacking energy: -31.998
Base-Backbone interact. energy: -0.242
local terms energy: -49.571835
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -8.409
flat angles C4'-P-C4' energy: -13.591
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -239.777525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.777525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.825641 (E_RNA)
where:
Base-Base interactions energy: -157.010
where: short stacking energy: -71.456
Base-Backbone interact. energy: -0.625
local terms energy: -82.190835
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -19.840
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -18.065
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -274.450521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.450521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.510136 (E_RNA)
where:
Base-Base interactions energy: -184.262
where: short stacking energy: -86.214
Base-Backbone interact. energy: -0.000
local terms energy: -90.843348
where:
bonds (distance) C4'-P energy: -15.045
bonds (distance) P-C4' energy: -15.373
flat angles C4'-P-C4' energy: -18.381
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -28.176
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -207.859257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.188596 (E_RNA)
where:
Base-Base interactions energy: -143.011
where: short stacking energy: -61.824
Base-Backbone interact. energy: -0.845
local terms energy: -64.332048
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -9.217
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -13.167
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: 6
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -186.689495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.689495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.506817 (E_RNA)
where:
Base-Base interactions energy: -125.998
where: short stacking energy: -49.992
Base-Backbone interact. energy: -1.108
local terms energy: -64.401052
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -14.298
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -11.347
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -202.139700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.139700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.408821 (E_RNA)
where:
Base-Base interactions energy: -135.244
where: short stacking energy: -57.165
Base-Backbone interact. energy: 0.717
local terms energy: -67.881159
where:
bonds (distance) C4'-P energy: -13.428
bonds (distance) P-C4' energy: -12.879
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -11.981
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: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -182.358169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.358169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.629752 (E_RNA)
where:
Base-Base interactions energy: -110.782
where: short stacking energy: -34.980
Base-Backbone interact. energy: -0.972
local terms energy: -70.875736
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -10.716
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: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -158.363228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.363228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.671622 (E_RNA)
where:
Base-Base interactions energy: -106.642
where: short stacking energy: -39.521
Base-Backbone interact. energy: -0.353
local terms energy: -55.936171
where:
bonds (distance) C4'-P energy: -9.320
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -9.513
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -10.067
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -142.088362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.088362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.539681 (E_RNA)
where:
Base-Base interactions energy: -95.246
where: short stacking energy: -31.076
Base-Backbone interact. energy: -0.245
local terms energy: -49.049339
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -5.982
flat angles P-C4'-P energy: -6.367
tors. eta vs tors. theta energy: -7.111
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -269.836648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.836648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.948833 (E_RNA)
where:
Base-Base interactions energy: -180.049
where: short stacking energy: -87.867
Base-Backbone interact. energy: -0.014
local terms energy: -90.520491
where:
bonds (distance) C4'-P energy: -12.717
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -25.208
Dist. restrs. and SS energy: 0.112 (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: 5
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -232.643080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.828974 (E_RNA)
where:
Base-Base interactions energy: -151.688
where: short stacking energy: -65.737
Base-Backbone interact. energy: -0.532
local terms energy: -80.609001
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -14.158
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: 3, replica: 8
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -211.944172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.525319 (E_RNA)
where:
Base-Base interactions energy: -139.763
where: short stacking energy: -57.229
Base-Backbone interact. energy: -0.452
local terms energy: -72.310957
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -12.400
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -15.226
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -195.046961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.046961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.188271 (E_RNA)
where:
Base-Base interactions energy: -133.787
where: short stacking energy: -53.773
Base-Backbone interact. energy: -1.679
local terms energy: -59.721451
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -13.750
flat angles C4'-P-C4' energy: -12.565
flat angles P-C4'-P energy: -3.154
tors. eta vs tors. theta energy: -14.751
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -193.272191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.272191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.486878 (E_RNA)
where:
Base-Base interactions energy: -133.898
where: short stacking energy: -48.093
Base-Backbone interact. energy: -0.757
local terms energy: -58.831899
where:
bonds (distance) C4'-P energy: -12.862
bonds (distance) P-C4' energy: -10.011
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -8.951
tors. eta vs tors. theta energy: -11.386
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: 6, replica: 4
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -181.511313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.511313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.779199 (E_RNA)
where:
Base-Base interactions energy: -128.356
where: short stacking energy: -49.784
Base-Backbone interact. energy: 4.748
local terms energy: -58.170764
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -14.801
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -8.516
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: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -159.310748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.310748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.197532 (E_RNA)
where:
Base-Base interactions energy: -97.843
where: short stacking energy: -37.910
Base-Backbone interact. energy: -0.493
local terms energy: -66.897209
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -15.181
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -10.469
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -163.368918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.368918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.593405 (E_RNA)
where:
Base-Base interactions energy: -113.436
where: short stacking energy: -36.908
Base-Backbone interact. energy: -0.685
local terms energy: -50.472501
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -7.211
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -4.070
tors. eta vs tors. theta energy: -10.509
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: 1, replica: 3
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -272.931612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.931612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.788548 (E_RNA)
where:
Base-Base interactions energy: -185.011
where: short stacking energy: -91.692
Base-Backbone interact. energy: -0.000
local terms energy: -88.896096
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -14.808
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -12.727
tors. eta vs tors. theta energy: -27.963
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -223.648457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.953423 (E_RNA)
where:
Base-Base interactions energy: -149.258
where: short stacking energy: -60.591
Base-Backbone interact. energy: -0.574
local terms energy: -74.121859
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -15.297
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: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -211.513446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.513446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.895968 (E_RNA)
where:
Base-Base interactions energy: -137.313
where: short stacking energy: -56.896
Base-Backbone interact. energy: -0.307
local terms energy: -74.276140
where:
bonds (distance) C4'-P energy: -11.153
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -13.189
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -205.504075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.000014 (E_RNA)
where:
Base-Base interactions energy: -140.686
where: short stacking energy: -55.013
Base-Backbone interact. energy: 6.233
local terms energy: -73.297554
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -18.679
flat angles C4'-P-C4' energy: -16.422
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -14.516
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -196.663574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.663574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.677860 (E_RNA)
where:
Base-Base interactions energy: -136.884
where: short stacking energy: -55.250
Base-Backbone interact. energy: 2.359
local terms energy: -62.152576
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -12.422
flat angles C4'-P-C4' energy: -11.329
flat angles P-C4'-P energy: -12.377
tors. eta vs tors. theta energy: -10.200
Dist. restrs. and SS energy: 0.014 (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: 1
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -170.347567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.391987 (E_RNA)
where:
Base-Base interactions energy: -104.913
where: short stacking energy: -38.268
Base-Backbone interact. energy: -0.207
local terms energy: -67.304100
where:
bonds (distance) C4'-P energy: -11.139
bonds (distance) P-C4' energy: -14.418
flat angles C4'-P-C4' energy: -13.934
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -15.359
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -176.797308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.797308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.267549 (E_RNA)
where:
Base-Base interactions energy: -119.529
where: short stacking energy: -41.349
Base-Backbone interact. energy: -0.459
local terms energy: -57.279828
where:
bonds (distance) C4'-P energy: -10.870
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: -12.359
tors. eta vs tors. theta energy: -6.356
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: 8, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -161.983013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.983013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.701818 (E_RNA)
where:
Base-Base interactions energy: -106.624
where: short stacking energy: -38.434
Base-Backbone interact. energy: -0.833
local terms energy: -64.594924
where:
bonds (distance) C4'-P energy: -11.052
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -16.753
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -5.562
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -283.752555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.764834 (E_RNA)
where:
Base-Base interactions energy: -184.371
where: short stacking energy: -89.741
Base-Backbone interact. energy: -0.000
local terms energy: -99.393680
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -29.524
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: 206
Temperature: 0.964286
Total energy: -232.416839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.447222 (E_RNA)
where:
Base-Base interactions energy: -159.589
where: short stacking energy: -71.821
Base-Backbone interact. energy: 0.115
local terms energy: -72.972680
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -15.587
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -15.760
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: 206
Temperature: 1.028571
Total energy: -217.833876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.833876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.954200 (E_RNA)
where:
Base-Base interactions energy: -138.027
where: short stacking energy: -57.943
Base-Backbone interact. energy: 0.585
local terms energy: -80.512369
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -15.886
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: 2
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -205.797312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.797312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.583842 (E_RNA)
where:
Base-Base interactions energy: -129.476
where: short stacking energy: -55.256
Base-Backbone interact. energy: -0.642
local terms energy: -76.466366
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -11.886
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -15.707
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -182.405610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.405610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.555974 (E_RNA)
where:
Base-Base interactions energy: -114.154
where: short stacking energy: -46.231
Base-Backbone interact. energy: -0.119
local terms energy: -70.283175
where:
bonds (distance) C4'-P energy: -15.380
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -9.498
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -12.696
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -175.935152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.935152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.020853 (E_RNA)
where:
Base-Base interactions energy: -122.666
where: short stacking energy: -40.150
Base-Backbone interact. energy: -1.832
local terms energy: -52.057665
where:
bonds (distance) C4'-P energy: -13.934
bonds (distance) P-C4' energy: -11.266
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -2.921
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -174.184579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.184579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.041710 (E_RNA)
where:
Base-Base interactions energy: -119.111
where: short stacking energy: -35.322
Base-Backbone interact. energy: 0.095
local terms energy: -56.668443
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -8.270
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -198.215425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.215425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.415578 (E_RNA)
where:
Base-Base interactions energy: -132.296
where: short stacking energy: -51.932
Base-Backbone interact. energy: -0.437
local terms energy: -65.682978
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -9.520
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: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -275.761579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.764993 (E_RNA)
where:
Base-Base interactions energy: -184.109
where: short stacking energy: -85.730
Base-Backbone interact. energy: -0.001
local terms energy: -91.654558
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -27.767
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -215.604423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.604423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.265670 (E_RNA)
where:
Base-Base interactions energy: -139.892
where: short stacking energy: -54.273
Base-Backbone interact. energy: -0.823
local terms energy: -76.052161
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -20.113
flat angles C4'-P-C4' energy: -17.605
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: -12.807
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -201.711824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.711824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.912318 (E_RNA)
where:
Base-Base interactions energy: -134.119
where: short stacking energy: -50.841
Base-Backbone interact. energy: 1.545
local terms energy: -69.338059
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -12.950
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -12.094
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -200.966846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.966846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.108578 (E_RNA)
where:
Base-Base interactions energy: -125.697
where: short stacking energy: -52.947
Base-Backbone interact. energy: -0.635
local terms energy: -77.016956
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -17.223
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -175.758476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.758476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.011840 (E_RNA)
where:
Base-Base interactions energy: -112.535
where: short stacking energy: -51.115
Base-Backbone interact. energy: -0.406
local terms energy: -68.428788
where:
bonds (distance) C4'-P energy: -14.299
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -4.269
tors. eta vs tors. theta energy: -17.633
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -162.912674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.416489 (E_RNA)
where:
Base-Base interactions energy: -111.130
where: short stacking energy: -40.604
Base-Backbone interact. energy: -0.142
local terms energy: -56.421607
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -12.544
flat angles C4'-P-C4' energy: -11.920
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -6.607
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -155.853151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.853151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.716777 (E_RNA)
where:
Base-Base interactions energy: -110.543
where: short stacking energy: -46.724
Base-Backbone interact. energy: 0.575
local terms energy: -48.748651
where:
bonds (distance) C4'-P energy: -9.740
bonds (distance) P-C4' energy: -11.626
flat angles C4'-P-C4' energy: -5.244
flat angles P-C4'-P energy: -9.641
tors. eta vs tors. theta energy: -12.498
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -175.391424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.982572 (E_RNA)
where:
Base-Base interactions energy: -120.539
where: short stacking energy: -42.154
Base-Backbone interact. energy: -0.641
local terms energy: -54.802378
where:
bonds (distance) C4'-P energy: -8.247
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -10.160
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -11.637
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -274.675220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.878077 (E_RNA)
where:
Base-Base interactions energy: -178.610
where: short stacking energy: -84.987
Base-Backbone interact. energy: -0.000
local terms energy: -96.700155
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -19.513
flat angles P-C4'-P energy: -11.423
tors. eta vs tors. theta energy: -28.171
Dist. restrs. and SS energy: 0.203 (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: 5
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -213.644485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.699798 (E_RNA)
where:
Base-Base interactions energy: -135.206
where: short stacking energy: -49.146
Base-Backbone interact. energy: -0.212
local terms energy: -78.381847
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -12.486
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -203.196389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.196389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.741487 (E_RNA)
where:
Base-Base interactions energy: -132.406
where: short stacking energy: -51.463
Base-Backbone interact. energy: -1.709
local terms energy: -69.627129
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -11.687
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -14.867
tors. eta vs tors. theta energy: -7.319
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: 2
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -196.027466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.475217 (E_RNA)
where:
Base-Base interactions energy: -123.707
where: short stacking energy: -46.067
Base-Backbone interact. energy: -0.670
local terms energy: -73.272355
where:
bonds (distance) C4'-P energy: -13.385
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -13.380
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -158.994125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.383916 (E_RNA)
where:
Base-Base interactions energy: -109.847
where: short stacking energy: -43.818
Base-Backbone interact. energy: -0.184
local terms energy: -53.802037
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -9.416
flat angles P-C4'-P energy: -10.898
tors. eta vs tors. theta energy: -3.868
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -163.020380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.020380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.759128 (E_RNA)
where:
Base-Base interactions energy: -109.510
where: short stacking energy: -43.032
Base-Backbone interact. energy: -0.087
local terms energy: -56.951197
where:
bonds (distance) C4'-P energy: -11.677
bonds (distance) P-C4' energy: -9.419
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -10.713
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -179.607981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.607981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.947972 (E_RNA)
where:
Base-Base interactions energy: -130.458
where: short stacking energy: -49.839
Base-Backbone interact. energy: -0.158
local terms energy: -49.697651
where:
bonds (distance) C4'-P energy: -5.109
bonds (distance) P-C4' energy: -13.765
flat angles C4'-P-C4' energy: -15.391
flat angles P-C4'-P energy: -3.774
tors. eta vs tors. theta energy: -11.660
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -148.508729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.508729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.517103 (E_RNA)
where:
Base-Base interactions energy: -102.172
where: short stacking energy: -40.171
Base-Backbone interact. energy: -0.980
local terms energy: -48.365105
where:
bonds (distance) C4'-P energy: -5.900
bonds (distance) P-C4' energy: -12.879
flat angles C4'-P-C4' energy: -7.734
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -12.422
Dist. restrs. and SS energy: 3.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -277.596326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.613023 (E_RNA)
where:
Base-Base interactions energy: -182.408
where: short stacking energy: -88.528
Base-Backbone interact. energy: -0.001
local terms energy: -95.817216
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -235.786823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.786823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.764276 (E_RNA)
where:
Base-Base interactions energy: -161.181
where: short stacking energy: -71.005
Base-Backbone interact. energy: 2.226
local terms energy: -77.809341
where:
bonds (distance) C4'-P energy: -18.269
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -14.479
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -17.879
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -196.235691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.235691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.993188 (E_RNA)
where:
Base-Base interactions energy: -131.908
where: short stacking energy: -50.073
Base-Backbone interact. energy: -0.341
local terms energy: -64.744910
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -15.241
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -6.687
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -202.149115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.523638 (E_RNA)
where:
Base-Base interactions energy: -135.545
where: short stacking energy: -53.042
Base-Backbone interact. energy: -0.366
local terms energy: -66.619381
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -12.934
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -14.449
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -170.911729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.911729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.270247 (E_RNA)
where:
Base-Base interactions energy: -116.992
where: short stacking energy: -39.255
Base-Backbone interact. energy: -0.213
local terms energy: -59.177981
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -13.412
flat angles C4'-P-C4' energy: -12.580
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -6.753
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -197.480938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.480938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.540485 (E_RNA)
where:
Base-Base interactions energy: -121.107
where: short stacking energy: -46.656
Base-Backbone interact. energy: -0.257
local terms energy: -76.175871
where:
bonds (distance) C4'-P energy: -17.896
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -13.700
tors. eta vs tors. theta energy: -10.853
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: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -159.285512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.285512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.198059 (E_RNA)
where:
Base-Base interactions energy: -110.998
where: short stacking energy: -38.795
Base-Backbone interact. energy: -0.578
local terms energy: -55.168178
where:
bonds (distance) C4'-P energy: -12.615
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -13.085
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -4.572
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.546 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -171.055792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.055792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.170197 (E_RNA)
where:
Base-Base interactions energy: -112.389
where: short stacking energy: -34.208
Base-Backbone interact. energy: -1.470
local terms energy: -59.311870
where:
bonds (distance) C4'-P energy: -8.693
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -7.783
tors. eta vs tors. theta energy: -11.541
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: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -277.538861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.666569 (E_RNA)
where:
Base-Base interactions energy: -182.261
where: short stacking energy: -90.252
Base-Backbone interact. energy: -0.000
local terms energy: -95.742267
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -26.373
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -236.134729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.134729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.449868 (E_RNA)
where:
Base-Base interactions energy: -149.937
where: short stacking energy: -66.191
Base-Backbone interact. energy: -0.234
local terms energy: -86.278917
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -16.858
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -205.696617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.696617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.007226 (E_RNA)
where:
Base-Base interactions energy: -132.421
where: short stacking energy: -51.285
Base-Backbone interact. energy: -1.008
local terms energy: -72.578579
where:
bonds (distance) C4'-P energy: -11.682
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -14.651
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -12.951
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -196.407675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.407675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.459440 (E_RNA)
where:
Base-Base interactions energy: -121.188
where: short stacking energy: -47.006
Base-Backbone interact. energy: -0.523
local terms energy: -75.749022
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -14.924
flat angles P-C4'-P energy: -10.090
tors. eta vs tors. theta energy: -12.239
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -201.053370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.053370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.305039 (E_RNA)
where:
Base-Base interactions energy: -128.912
where: short stacking energy: -49.509
Base-Backbone interact. energy: -0.123
local terms energy: -72.269518
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -15.652
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -12.356
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: 6, replica: 1
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -155.293229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.293229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.479775 (E_RNA)
where:
Base-Base interactions energy: -96.958
where: short stacking energy: -35.060
Base-Backbone interact. energy: -0.143
local terms energy: -64.702826
where:
bonds (distance) C4'-P energy: -18.943
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -13.637
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -4.493
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -156.353481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.752439 (E_RNA)
where:
Base-Base interactions energy: -114.018
where: short stacking energy: -47.351
Base-Backbone interact. energy: -0.309
local terms energy: -49.436083
where:
bonds (distance) C4'-P energy: -10.612
bonds (distance) P-C4' energy: -11.393
flat angles C4'-P-C4' energy: -11.220
flat angles P-C4'-P energy: -8.093
tors. eta vs tors. theta energy: -8.119
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -152.365244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.365244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.648245 (E_RNA)
where:
Base-Base interactions energy: -106.479
where: short stacking energy: -34.240
Base-Backbone interact. energy: 0.067
local terms energy: -49.235558
where:
bonds (distance) C4'-P energy: -11.854
bonds (distance) P-C4' energy: -12.737
flat angles C4'-P-C4' energy: -11.285
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -7.347
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -268.551225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.551225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.137407 (E_RNA)
where:
Base-Base interactions energy: -173.434
where: short stacking energy: -82.791
Base-Backbone interact. energy: -0.000
local terms energy: -96.156901
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -17.968
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -28.232
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -236.523866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.653550 (E_RNA)
where:
Base-Base interactions energy: -157.521
where: short stacking energy: -67.585
Base-Backbone interact. energy: 0.823
local terms energy: -79.955705
where:
bonds (distance) C4'-P energy: -10.510
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -18.541
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: 8
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -204.174647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.174647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.509910 (E_RNA)
where:
Base-Base interactions energy: -136.801
where: short stacking energy: -60.442
Base-Backbone interact. energy: -0.540
local terms energy: -67.168431
where:
bonds (distance) C4'-P energy: -12.547
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -6.354
tors. eta vs tors. theta energy: -12.302
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: 4, replica: 4
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -197.383508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.383508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.729730 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -54.963
Base-Backbone interact. energy: -0.362
local terms energy: -60.981235
where:
bonds (distance) C4'-P energy: -13.305
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -11.027
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -8.926
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -178.075468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.220064 (E_RNA)
where:
Base-Base interactions energy: -112.672
where: short stacking energy: -43.334
Base-Backbone interact. energy: -0.546
local terms energy: -65.002396
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -9.044
tors. eta vs tors. theta energy: -10.033
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: 7
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -174.411903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.411903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.736253 (E_RNA)
where:
Base-Base interactions energy: -112.723
where: short stacking energy: -47.407
Base-Backbone interact. energy: -0.245
local terms energy: -63.679975
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -8.812
tors. eta vs tors. theta energy: -9.828
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -118.508715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.508715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.785312 (E_RNA)
where:
Base-Base interactions energy: -82.803
where: short stacking energy: -32.270
Base-Backbone interact. energy: -0.140
local terms energy: -42.040720
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -9.449
flat angles C4'-P-C4' energy: -13.352
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -1.464
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -129.812726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.812726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.749861 (E_RNA)
where:
Base-Base interactions energy: -79.136
where: short stacking energy: -35.348
Base-Backbone interact. energy: -0.480
local terms energy: -58.133694
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -12.108
flat angles C4'-P-C4' energy: -10.118
flat angles P-C4'-P energy: -5.619
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 7.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -269.860142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.860142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.017690 (E_RNA)
where:
Base-Base interactions energy: -177.985
where: short stacking energy: -86.857
Base-Backbone interact. energy: -0.005
local terms energy: -92.027425
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -26.119
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -223.290194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.290194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.352509 (E_RNA)
where:
Base-Base interactions energy: -146.421
where: short stacking energy: -60.465
Base-Backbone interact. energy: 1.283
local terms energy: -78.215397
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -8.928
tors. eta vs tors. theta energy: -12.145
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: 4
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -197.225135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.225135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.467419 (E_RNA)
where:
Base-Base interactions energy: -129.597
where: short stacking energy: -56.454
Base-Backbone interact. energy: -0.610
local terms energy: -70.260747
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -10.918
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -14.586
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -218.409521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.409521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.643401 (E_RNA)
where:
Base-Base interactions energy: -150.483
where: short stacking energy: -66.430
Base-Backbone interact. energy: -0.098
local terms energy: -68.063094
where:
bonds (distance) C4'-P energy: -12.683
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -13.438
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -194.405474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.405474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.247624 (E_RNA)
where:
Base-Base interactions energy: -131.462
where: short stacking energy: -48.272
Base-Backbone interact. energy: -0.888
local terms energy: -62.897093
where:
bonds (distance) C4'-P energy: -11.823
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -10.220
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -193.506282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.506282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.575377 (E_RNA)
where:
Base-Base interactions energy: -129.025
where: short stacking energy: -46.792
Base-Backbone interact. energy: -0.347
local terms energy: -68.221870
where:
bonds (distance) C4'-P energy: -12.066
bonds (distance) P-C4' energy: -15.920
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.018 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -111.610277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.448646 (E_RNA)
where:
Base-Base interactions energy: -75.966
where: short stacking energy: -23.486
Base-Backbone interact. energy: -0.966
local terms energy: -47.516623
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -10.231
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: 0.319
Dist. restrs. and SS energy: 12.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -130.846049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.846049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.307702 (E_RNA)
where:
Base-Base interactions energy: -90.842
where: short stacking energy: -30.028
Base-Backbone interact. energy: 0.265
local terms energy: -43.730214
where:
bonds (distance) C4'-P energy: -7.285
bonds (distance) P-C4' energy: -12.359
flat angles C4'-P-C4' energy: -14.429
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: -2.008
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -279.047111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.047111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.299061 (E_RNA)
where:
Base-Base interactions energy: -189.797
where: short stacking energy: -92.723
Base-Backbone interact. energy: -0.016
local terms energy: -89.485132
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -11.062
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -27.694
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: 213
Temperature: 0.964286
Total energy: -237.668290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.668290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.668290 (E_RNA)
where:
Base-Base interactions energy: -157.002
where: short stacking energy: -67.926
Base-Backbone interact. energy: -0.198
local terms energy: -80.468533
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -15.879
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: 4
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -191.661802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.424647 (E_RNA)
where:
Base-Base interactions energy: -128.087
where: short stacking energy: -51.852
Base-Backbone interact. energy: -0.347
local terms energy: -67.990432
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -15.562
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -6.968
tors. eta vs tors. theta energy: -15.076
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -223.406326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.406326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.447336 (E_RNA)
where:
Base-Base interactions energy: -146.796
where: short stacking energy: -59.878
Base-Backbone interact. energy: -0.378
local terms energy: -76.273611
where:
bonds (distance) C4'-P energy: -12.359
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -15.668
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -195.953313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.953313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.078050 (E_RNA)
where:
Base-Base interactions energy: -133.674
where: short stacking energy: -52.183
Base-Backbone interact. energy: -1.289
local terms energy: -61.114542
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -13.044
flat angles C4'-P-C4' energy: -18.302
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -7.858
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: 6, replica: 7
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -189.084562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.322608 (E_RNA)
where:
Base-Base interactions energy: -129.335
where: short stacking energy: -51.772
Base-Backbone interact. energy: -0.216
local terms energy: -61.895300
where:
bonds (distance) C4'-P energy: -11.208
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -12.399
flat angles P-C4'-P energy: -5.036
tors. eta vs tors. theta energy: -15.102
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -128.970749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.853771 (E_RNA)
where:
Base-Base interactions energy: -73.579
where: short stacking energy: -26.444
Base-Backbone interact. energy: -1.018
local terms energy: -60.256622
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -15.574
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -3.606
Dist. restrs. and SS energy: 5.883 (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: 1
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -144.062479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.731881 (E_RNA)
where:
Base-Base interactions energy: -94.615
where: short stacking energy: -33.799
Base-Backbone interact. energy: -0.282
local terms energy: -52.835382
where:
bonds (distance) C4'-P energy: -13.802
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -10.922
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -5.356
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -280.751436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.751436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.058281 (E_RNA)
where:
Base-Base interactions energy: -187.860
where: short stacking energy: -90.309
Base-Backbone interact. energy: -0.001
local terms energy: -93.197348
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -13.104
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -28.219
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: 5
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -221.083816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.083816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.139074 (E_RNA)
where:
Base-Base interactions energy: -145.168
where: short stacking energy: -60.327
Base-Backbone interact. energy: -0.076
local terms energy: -75.895415
where:
bonds (distance) C4'-P energy: -10.871
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -17.839
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: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -216.697928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.713037 (E_RNA)
where:
Base-Base interactions energy: -143.614
where: short stacking energy: -59.093
Base-Backbone interact. energy: -0.329
local terms energy: -73.770324
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -14.245
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -202.880624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.880624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.193026 (E_RNA)
where:
Base-Base interactions energy: -131.842
where: short stacking energy: -49.364
Base-Backbone interact. energy: -0.611
local terms energy: -70.740122
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -10.108
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -198.101995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.101995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.397123 (E_RNA)
where:
Base-Base interactions energy: -134.963
where: short stacking energy: -52.606
Base-Backbone interact. energy: -0.718
local terms energy: -62.715577
where:
bonds (distance) C4'-P energy: -11.506
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -7.589
tors. eta vs tors. theta energy: -13.993
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: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -188.387958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.057589 (E_RNA)
where:
Base-Base interactions energy: -123.733
where: short stacking energy: -46.487
Base-Backbone interact. energy: -0.777
local terms energy: -66.721378
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -10.701
tors. eta vs tors. theta energy: -8.245
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -159.258613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.258613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.477618 (E_RNA)
where:
Base-Base interactions energy: -100.102
where: short stacking energy: -29.675
Base-Backbone interact. energy: -0.028
local terms energy: -61.346931
where:
bonds (distance) C4'-P energy: -12.753
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -12.259
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: -11.915
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -122.180421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.047215 (E_RNA)
where:
Base-Base interactions energy: -69.357
where: short stacking energy: -21.405
Base-Backbone interact. energy: -0.545
local terms energy: -55.145533
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -12.497
flat angles C4'-P-C4' energy: -15.200
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -3.591
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: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -277.502017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.502017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.764338 (E_RNA)
where:
Base-Base interactions energy: -188.467
where: short stacking energy: -90.064
Base-Backbone interact. energy: -0.000
local terms energy: -89.296969
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -26.227
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: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -226.482204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.482204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.111250 (E_RNA)
where:
Base-Base interactions energy: -150.865
where: short stacking energy: -57.961
Base-Backbone interact. energy: 0.324
local terms energy: -77.570251
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -14.246
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -217.591050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.591050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.754952 (E_RNA)
where:
Base-Base interactions energy: -149.582
where: short stacking energy: -61.388
Base-Backbone interact. energy: 0.557
local terms energy: -68.729330
where:
bonds (distance) C4'-P energy: -11.334
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -7.045
tors. eta vs tors. theta energy: -15.361
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: 2
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -199.495222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.495222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.192538 (E_RNA)
where:
Base-Base interactions energy: -137.550
where: short stacking energy: -53.343
Base-Backbone interact. energy: -0.997
local terms energy: -61.645609
where:
bonds (distance) C4'-P energy: -11.122
bonds (distance) P-C4' energy: -10.175
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -13.172
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: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -206.504936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.504936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.431935 (E_RNA)
where:
Base-Base interactions energy: -139.628
where: short stacking energy: -58.069
Base-Backbone interact. energy: -0.343
local terms energy: -67.461657
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -14.892
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -13.771
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -202.687427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.687427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.171732 (E_RNA)
where:
Base-Base interactions energy: -136.059
where: short stacking energy: -53.196
Base-Backbone interact. energy: -0.319
local terms energy: -67.197053
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -8.024
tors. eta vs tors. theta energy: -11.176
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -158.991978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.991978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.091910 (E_RNA)
where:
Base-Base interactions energy: -113.875
where: short stacking energy: -39.560
Base-Backbone interact. energy: -0.377
local terms energy: -47.840423
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -7.240
flat angles C4'-P-C4' energy: -11.832
flat angles P-C4'-P energy: -7.660
tors. eta vs tors. theta energy: -5.624
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -132.789560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.539436 (E_RNA)
where:
Base-Base interactions energy: -82.182
where: short stacking energy: -31.922
Base-Backbone interact. energy: -0.556
local terms energy: -56.141891
where:
bonds (distance) C4'-P energy: -12.524
bonds (distance) P-C4' energy: -13.139
flat angles C4'-P-C4' energy: -16.166
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -3.472
Dist. restrs. and SS energy: 4.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -268.684570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.684570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.816528 (E_RNA)
where:
Base-Base interactions energy: -181.095
where: short stacking energy: -85.075
Base-Backbone interact. energy: -0.000
local terms energy: -87.721467
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -15.998
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -29.196
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: 8
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -228.763822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.366625 (E_RNA)
where:
Base-Base interactions energy: -147.168
where: short stacking energy: -62.554
Base-Backbone interact. energy: -0.494
local terms energy: -81.705236
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -16.944
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -15.249
tors. eta vs tors. theta energy: -15.105
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -207.733848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.123254 (E_RNA)
where:
Base-Base interactions energy: -139.379
where: short stacking energy: -51.504
Base-Backbone interact. energy: -0.754
local terms energy: -67.989970
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -13.613
flat angles P-C4'-P energy: -8.512
tors. eta vs tors. theta energy: -10.951
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: 5
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -208.796922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.648163 (E_RNA)
where:
Base-Base interactions energy: -131.666
where: short stacking energy: -54.642
Base-Backbone interact. energy: -0.120
local terms energy: -77.862505
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -11.575
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -17.655
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -177.835364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.835364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.376961 (E_RNA)
where:
Base-Base interactions energy: -123.573
where: short stacking energy: -51.705
Base-Backbone interact. energy: -0.783
local terms energy: -54.021577
where:
bonds (distance) C4'-P energy: -13.550
bonds (distance) P-C4' energy: -8.998
flat angles C4'-P-C4' energy: -12.727
flat angles P-C4'-P energy: -7.846
tors. eta vs tors. theta energy: -10.901
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: 6, replica: 7
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -203.039899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.039899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.908858 (E_RNA)
where:
Base-Base interactions energy: -133.803
where: short stacking energy: -52.120
Base-Backbone interact. energy: 2.711
local terms energy: -72.831672
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -9.804
Dist. restrs. and SS energy: 0.869 (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: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -159.833993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.729730 (E_RNA)
where:
Base-Base interactions energy: -95.953
where: short stacking energy: -35.093
Base-Backbone interact. energy: -0.618
local terms energy: -66.504663
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -9.977
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -132.459119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.562296 (E_RNA)
where:
Base-Base interactions energy: -85.558
where: short stacking energy: -34.977
Base-Backbone interact. energy: -0.396
local terms energy: -51.608114
where:
bonds (distance) C4'-P energy: -6.383
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -6.297
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -268.956398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.956398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.981507 (E_RNA)
where:
Base-Base interactions energy: -179.413
where: short stacking energy: -84.660
Base-Backbone interact. energy: -0.001
local terms energy: -89.568201
where:
bonds (distance) C4'-P energy: -16.939
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -28.302
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: 2, replica: 2
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -208.702447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.702447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.196240 (E_RNA)
where:
Base-Base interactions energy: -138.113
where: short stacking energy: -54.689
Base-Backbone interact. energy: -0.255
local terms energy: -70.827939
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -15.551
flat angles P-C4'-P energy: -7.915
tors. eta vs tors. theta energy: -13.917
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -230.677276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.677276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.252960 (E_RNA)
where:
Base-Base interactions energy: -155.863
where: short stacking energy: -65.885
Base-Backbone interact. energy: -0.578
local terms energy: -74.812696
where:
bonds (distance) C4'-P energy: -14.667
bonds (distance) P-C4' energy: -12.855
flat angles C4'-P-C4' energy: -16.776
flat angles P-C4'-P energy: -9.709
tors. eta vs tors. theta energy: -20.806
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: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -207.528010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.528010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.144165 (E_RNA)
where:
Base-Base interactions energy: -137.656
where: short stacking energy: -59.080
Base-Backbone interact. energy: -0.070
local terms energy: -70.418004
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -13.993
flat angles C4'-P-C4' energy: -8.718
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -18.277
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: 5, replica: 4
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -190.119329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.119329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.699234 (E_RNA)
where:
Base-Base interactions energy: -130.139
where: short stacking energy: -49.324
Base-Backbone interact. energy: -0.444
local terms energy: -60.116508
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -9.421
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -12.654
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: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -170.741064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.741064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.848980 (E_RNA)
where:
Base-Base interactions energy: -107.392
where: short stacking energy: -40.509
Base-Backbone interact. energy: -0.055
local terms energy: -65.402831
where:
bonds (distance) C4'-P energy: -12.985
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -8.337
tors. eta vs tors. theta energy: -11.492
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -186.281987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.319111 (E_RNA)
where:
Base-Base interactions energy: -134.116
where: short stacking energy: -52.442
Base-Backbone interact. energy: -0.361
local terms energy: -51.928620
where:
bonds (distance) C4'-P energy: -5.133
bonds (distance) P-C4' energy: -12.195
flat angles C4'-P-C4' energy: -14.051
flat angles P-C4'-P energy: -5.759
tors. eta vs tors. theta energy: -14.791
Dist. restrs. and SS energy: 0.037 (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: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -151.862085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.862085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.653789 (E_RNA)
where:
Base-Base interactions energy: -101.695
where: short stacking energy: -37.250
Base-Backbone interact. energy: -0.167
local terms energy: -56.791034
where:
bonds (distance) C4'-P energy: -10.220
bonds (distance) P-C4' energy: -15.396
flat angles C4'-P-C4' energy: -11.536
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -8.423
Dist. restrs. and SS energy: 6.792 (S_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: 218
Temperature: 0.900000
Total energy: -274.995308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.556845 (E_RNA)
where:
Base-Base interactions energy: -185.481
where: short stacking energy: -91.137
Base-Backbone interact. energy: -0.001
local terms energy: -90.075567
where:
bonds (distance) C4'-P energy: -14.503
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -17.172
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -27.480
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -217.800006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.800006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.239998 (E_RNA)
where:
Base-Base interactions energy: -142.847
where: short stacking energy: -53.614
Base-Backbone interact. energy: -1.276
local terms energy: -75.116639
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -11.522
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -16.262
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: 3, replica: 8
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -224.440785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.440785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.520792 (E_RNA)
where:
Base-Base interactions energy: -151.199
where: short stacking energy: -65.230
Base-Backbone interact. energy: -0.429
local terms energy: -72.892346
where:
bonds (distance) C4'-P energy: -9.934
bonds (distance) P-C4' energy: -14.535
flat angles C4'-P-C4' energy: -14.724
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -21.842
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: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -204.477996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.477996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.266805 (E_RNA)
where:
Base-Base interactions energy: -131.895
where: short stacking energy: -48.202
Base-Backbone interact. energy: -0.239
local terms energy: -73.132644
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -16.593
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: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -186.397683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.221631 (E_RNA)
where:
Base-Base interactions energy: -120.064
where: short stacking energy: -50.244
Base-Backbone interact. energy: -0.798
local terms energy: -66.359988
where:
bonds (distance) C4'-P energy: -13.984
bonds (distance) P-C4' energy: -12.400
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -14.194
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -150.437345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.437345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.889798 (E_RNA)
where:
Base-Base interactions energy: -97.161
where: short stacking energy: -40.639
Base-Backbone interact. energy: -0.029
local terms energy: -59.322855
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -5.473
tors. eta vs tors. theta energy: -9.511
Dist. restrs. and SS energy: 5.452 (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: 1
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -140.874737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.874737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.520158 (E_RNA)
where:
Base-Base interactions energy: -96.805
where: short stacking energy: -34.559
Base-Backbone interact. energy: -1.182
local terms energy: -49.532818
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -9.344
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -6.145
tors. eta vs tors. theta energy: -6.016
Dist. restrs. and SS energy: 6.645 (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: 7
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -179.880958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.982435 (E_RNA)
where:
Base-Base interactions energy: -129.201
where: short stacking energy: -51.580
Base-Backbone interact. energy: -0.627
local terms energy: -54.550647
where:
bonds (distance) C4'-P energy: -12.846
bonds (distance) P-C4' energy: -10.532
flat angles C4'-P-C4' energy: -7.596
flat angles P-C4'-P energy: -6.058
tors. eta vs tors. theta energy: -17.519
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -279.103650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.103650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.161177 (E_RNA)
where:
Base-Base interactions energy: -182.397
where: short stacking energy: -90.805
Base-Backbone interact. energy: -0.000
local terms energy: -96.764048
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -30.238
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: 8
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -215.926616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.926616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.131888 (E_RNA)
where:
Base-Base interactions energy: -143.772
where: short stacking energy: -58.039
Base-Backbone interact. energy: -0.721
local terms energy: -71.638960
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -13.043
flat angles P-C4'-P energy: -10.128
tors. eta vs tors. theta energy: -12.969
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: 2
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -215.401302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.401302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.780836 (E_RNA)
where:
Base-Base interactions energy: -142.753
where: short stacking energy: -55.123
Base-Backbone interact. energy: -1.167
local terms energy: -71.860902
where:
bonds (distance) C4'-P energy: -13.710
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -14.034
flat angles P-C4'-P energy: -9.681
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -180.659786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.428701 (E_RNA)
where:
Base-Base interactions energy: -114.128
where: short stacking energy: -45.614
Base-Backbone interact. energy: -0.382
local terms energy: -67.918308
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -12.573
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -11.816
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -208.814178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.814178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.233143 (E_RNA)
where:
Base-Base interactions energy: -135.698
where: short stacking energy: -57.742
Base-Backbone interact. energy: -0.409
local terms energy: -73.265822
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -11.663
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -18.331
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -155.132650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.737994 (E_RNA)
where:
Base-Base interactions energy: -98.684
where: short stacking energy: -32.632
Base-Backbone interact. energy: -0.265
local terms energy: -60.788345
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -14.253
flat angles C4'-P-C4' energy: -10.214
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -5.277
Dist. restrs. and SS energy: 4.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -143.875732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.875732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.039801 (E_RNA)
where:
Base-Base interactions energy: -91.375
where: short stacking energy: -28.012
Base-Backbone interact. energy: -1.847
local terms energy: -55.818288
where:
bonds (distance) C4'-P energy: -8.382
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -7.143
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 5.164 (S_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: 219
Temperature: 1.350000
Total energy: -177.668311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.668311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.283614 (E_RNA)
where:
Base-Base interactions energy: -122.371
where: short stacking energy: -41.884
Base-Backbone interact. energy: -0.157
local terms energy: -57.639607
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: -11.328
flat angles P-C4'-P energy: -0.860
tors. eta vs tors. theta energy: -12.884
Dist. restrs. and SS energy: 1.615 (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: 3
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -269.538555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.682080 (E_RNA)
where:
Base-Base interactions energy: -182.508
where: short stacking energy: -84.779
Base-Backbone interact. energy: -0.002
local terms energy: -87.172705
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -12.256
flat angles C4'-P-C4' energy: -19.261
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -27.229
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: 220
Temperature: 0.964286
Total energy: -232.197916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.197916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.002916 (E_RNA)
where:
Base-Base interactions energy: -161.868
where: short stacking energy: -71.981
Base-Backbone interact. energy: 0.562
local terms energy: -71.697730
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -6.926
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -18.657
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -213.577809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.577809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.889552 (E_RNA)
where:
Base-Base interactions energy: -137.040
where: short stacking energy: -54.617
Base-Backbone interact. energy: -0.582
local terms energy: -76.268167
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -18.674
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -13.985
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: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -181.733140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.733140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.300687 (E_RNA)
where:
Base-Base interactions energy: -115.402
where: short stacking energy: -48.531
Base-Backbone interact. energy: -0.844
local terms energy: -67.054671
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -12.958
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -12.320
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: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -193.697677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.697677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.943251 (E_RNA)
where:
Base-Base interactions energy: -131.686
where: short stacking energy: -52.959
Base-Backbone interact. energy: -0.587
local terms energy: -61.669750
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -12.506
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -11.610
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: 1
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -156.893392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.893392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.225255 (E_RNA)
where:
Base-Base interactions energy: -100.284
where: short stacking energy: -42.494
Base-Backbone interact. energy: -0.502
local terms energy: -60.439207
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -14.473
flat angles P-C4'-P energy: -6.340
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -184.697065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.697065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.487443 (E_RNA)
where:
Base-Base interactions energy: -123.590
where: short stacking energy: -57.313
Base-Backbone interact. energy: -0.451
local terms energy: -62.525003
where:
bonds (distance) C4'-P energy: -7.094
bonds (distance) P-C4' energy: -12.905
flat angles C4'-P-C4' energy: -17.410
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -13.914
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -142.350982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.235613 (E_RNA)
where:
Base-Base interactions energy: -97.713
where: short stacking energy: -30.107
Base-Backbone interact. energy: -0.796
local terms energy: -48.725955
where:
bonds (distance) C4'-P energy: -9.910
bonds (distance) P-C4' energy: -10.270
flat angles C4'-P-C4' energy: -8.841
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -9.894
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -277.904060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.960118 (E_RNA)
where:
Base-Base interactions energy: -183.547
where: short stacking energy: -87.492
Base-Backbone interact. energy: -0.001
local terms energy: -94.412741
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -20.492
flat angles P-C4'-P energy: -15.399
tors. eta vs tors. theta energy: -27.400
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -234.937380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.937380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.644702 (E_RNA)
where:
Base-Base interactions energy: -158.702
where: short stacking energy: -69.696
Base-Backbone interact. energy: -0.493
local terms energy: -76.449543
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -14.364
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -19.753
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: 2
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -208.826994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.826994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.030218 (E_RNA)
where:
Base-Base interactions energy: -133.699
where: short stacking energy: -55.526
Base-Backbone interact. energy: 0.734
local terms energy: -76.404089
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -15.548
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -201.263462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.263462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.776377 (E_RNA)
where:
Base-Base interactions energy: -130.866
where: short stacking energy: -52.841
Base-Backbone interact. energy: -0.254
local terms energy: -70.656127
where:
bonds (distance) C4'-P energy: -12.485
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -11.451
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -16.845
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: 4
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -185.026987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.554789 (E_RNA)
where:
Base-Base interactions energy: -120.375
where: short stacking energy: -40.228
Base-Backbone interact. energy: -0.496
local terms energy: -64.683266
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -10.920
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -188.848907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.848907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.655252 (E_RNA)
where:
Base-Base interactions energy: -129.226
where: short stacking energy: -54.514
Base-Backbone interact. energy: 1.677
local terms energy: -62.106916
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -10.656
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -166.002850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.002850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.940274 (E_RNA)
where:
Base-Base interactions energy: -116.143
where: short stacking energy: -38.698
Base-Backbone interact. energy: -0.400
local terms energy: -51.396912
where:
bonds (distance) C4'-P energy: -9.259
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -7.237
flat angles P-C4'-P energy: -9.836
tors. eta vs tors. theta energy: -10.053
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -117.067757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.952315 (E_RNA)
where:
Base-Base interactions energy: -75.479
where: short stacking energy: -29.008
Base-Backbone interact. energy: -0.493
local terms energy: -52.208624
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -11.931
flat angles C4'-P-C4' energy: -13.205
flat angles P-C4'-P energy: -7.592
tors. eta vs tors. theta energy: -5.926
Dist. restrs. and SS energy: 9.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -278.669291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.669291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.748686 (E_RNA)
where:
Base-Base interactions energy: -187.913
where: short stacking energy: -88.299
Base-Backbone interact. energy: -0.000
local terms energy: -90.835086
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -27.223
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: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -234.467714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.467714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.521947 (E_RNA)
where:
Base-Base interactions energy: -163.022
where: short stacking energy: -67.905
Base-Backbone interact. energy: -0.498
local terms energy: -71.002438
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -13.166
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -8.269
tors. eta vs tors. theta energy: -17.874
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: 2
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -212.504606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.504606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.356430 (E_RNA)
where:
Base-Base interactions energy: -136.990
where: short stacking energy: -60.428
Base-Backbone interact. energy: -0.057
local terms energy: -76.309418
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -16.788
flat angles C4'-P-C4' energy: -12.305
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -197.977784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.977784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.826753 (E_RNA)
where:
Base-Base interactions energy: -134.901
where: short stacking energy: -54.343
Base-Backbone interact. energy: -0.028
local terms energy: -63.897688
where:
bonds (distance) C4'-P energy: -8.764
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -10.580
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -189.736829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.465210 (E_RNA)
where:
Base-Base interactions energy: -123.905
where: short stacking energy: -50.338
Base-Backbone interact. energy: -0.365
local terms energy: -66.944500
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: -11.560
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -160.391816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.391816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.169566 (E_RNA)
where:
Base-Base interactions energy: -114.728
where: short stacking energy: -43.969
Base-Backbone interact. energy: 0.089
local terms energy: -51.193178
where:
bonds (distance) C4'-P energy: -13.934
bonds (distance) P-C4' energy: -11.461
flat angles C4'-P-C4' energy: -10.789
flat angles P-C4'-P energy: -5.808
tors. eta vs tors. theta energy: -9.201
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -122.551220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.551220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.377188 (E_RNA)
where:
Base-Base interactions energy: -86.154
where: short stacking energy: -28.490
Base-Backbone interact. energy: 2.487
local terms energy: -42.710098
where:
bonds (distance) C4'-P energy: -9.085
bonds (distance) P-C4' energy: -12.511
flat angles C4'-P-C4' energy: -12.319
flat angles P-C4'-P energy: -7.575
tors. eta vs tors. theta energy: -1.219
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -138.560149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.560149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.108096 (E_RNA)
where:
Base-Base interactions energy: -94.042
where: short stacking energy: -28.652
Base-Backbone interact. energy: 1.427
local terms energy: -50.493446
where:
bonds (distance) C4'-P energy: -13.663
bonds (distance) P-C4' energy: -9.985
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -3.388
tors. eta vs tors. theta energy: -8.524
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -271.170081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.170081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.474667 (E_RNA)
where:
Base-Base interactions energy: -180.172
where: short stacking energy: -81.873
Base-Backbone interact. energy: -0.001
local terms energy: -91.302165
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -18.739
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -28.366
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: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -219.002338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.362985 (E_RNA)
where:
Base-Base interactions energy: -143.425
where: short stacking energy: -57.040
Base-Backbone interact. energy: -0.827
local terms energy: -75.110798
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -15.952
flat angles C4'-P-C4' energy: -12.700
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -15.616
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: 3, replica: 2
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -205.535910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.535910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.196826 (E_RNA)
where:
Base-Base interactions energy: -134.424
where: short stacking energy: -56.197
Base-Backbone interact. energy: -0.800
local terms energy: -70.972336
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -10.208
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -13.325
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -191.829833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.829833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.865823 (E_RNA)
where:
Base-Base interactions energy: -131.809
where: short stacking energy: -47.183
Base-Backbone interact. energy: -0.276
local terms energy: -61.322980
where:
bonds (distance) C4'-P energy: -11.239
bonds (distance) P-C4' energy: -12.533
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -14.092
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -206.324449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.694571 (E_RNA)
where:
Base-Base interactions energy: -139.322
where: short stacking energy: -59.620
Base-Backbone interact. energy: -0.027
local terms energy: -67.345751
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -10.875
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -13.071
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -133.062619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.024897 (E_RNA)
where:
Base-Base interactions energy: -79.299
where: short stacking energy: -28.682
Base-Backbone interact. energy: 1.315
local terms energy: -60.211130
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -15.151
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -6.522
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -146.722742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.880747 (E_RNA)
where:
Base-Base interactions energy: -88.866
where: short stacking energy: -33.659
Base-Backbone interact. energy: -0.320
local terms energy: -59.694822
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -17.929
flat angles C4'-P-C4' energy: -6.198
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -5.769
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -128.360858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.360858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.541962 (E_RNA)
where:
Base-Base interactions energy: -82.860
where: short stacking energy: -28.139
Base-Backbone interact. energy: -0.302
local terms energy: -53.491522
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -8.101
flat angles P-C4'-P energy: -6.338
tors. eta vs tors. theta energy: -8.266
Dist. restrs. and SS energy: 8.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -275.990399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.077038 (E_RNA)
where:
Base-Base interactions energy: -185.950
where: short stacking energy: -89.607
Base-Backbone interact. energy: -0.001
local terms energy: -90.126002
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -9.569
tors. eta vs tors. theta energy: -28.022
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -226.378288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.378288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.593821 (E_RNA)
where:
Base-Base interactions energy: -150.031
where: short stacking energy: -58.246
Base-Backbone interact. energy: -0.668
local terms energy: -75.894860
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -16.690
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: 3, replica: 2
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -210.192986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.192986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.600210 (E_RNA)
where:
Base-Base interactions energy: -138.789
where: short stacking energy: -57.240
Base-Backbone interact. energy: -0.967
local terms energy: -70.843771
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -16.459
flat angles P-C4'-P energy: -5.609
tors. eta vs tors. theta energy: -12.701
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -192.921826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.921826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.590907 (E_RNA)
where:
Base-Base interactions energy: -127.967
where: short stacking energy: -49.745
Base-Backbone interact. energy: -0.279
local terms energy: -65.573225
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -11.871
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -11.906
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -199.111764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.455143 (E_RNA)
where:
Base-Base interactions energy: -127.698
where: short stacking energy: -47.000
Base-Backbone interact. energy: -0.251
local terms energy: -71.506067
where:
bonds (distance) C4'-P energy: -11.361
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -12.999
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -12.457
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: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -138.948451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.948451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.420349 (E_RNA)
where:
Base-Base interactions energy: -93.902
where: short stacking energy: -36.517
Base-Backbone interact. energy: 3.618
local terms energy: -55.255383
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -12.526
flat angles C4'-P-C4' energy: -16.308
flat angles P-C4'-P energy: -0.124
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -150.283588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.283588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.162780 (E_RNA)
where:
Base-Base interactions energy: -100.407
where: short stacking energy: -30.644
Base-Backbone interact. energy: -0.585
local terms energy: -54.170336
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -17.740
flat angles C4'-P-C4' energy: -6.164
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -11.704
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -130.922085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.922085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.781883 (E_RNA)
where:
Base-Base interactions energy: -93.159
where: short stacking energy: -28.031
Base-Backbone interact. energy: 1.469
local terms energy: -46.091268
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -4.770
flat angles P-C4'-P energy: -2.179
tors. eta vs tors. theta energy: -6.073
Dist. restrs. and SS energy: 6.860 (S_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: 225
Temperature: 0.900000
Total energy: -280.577357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.577357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.697540 (E_RNA)
where:
Base-Base interactions energy: -182.278
where: short stacking energy: -89.020
Base-Backbone interact. energy: -0.000
local terms energy: -98.419639
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -27.848
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: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -227.848782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.848782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.903862 (E_RNA)
where:
Base-Base interactions energy: -153.905
where: short stacking energy: -69.202
Base-Backbone interact. energy: -0.387
local terms energy: -73.611353
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -13.992
flat angles C4'-P-C4' energy: -17.140
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -17.098
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: 8
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -219.859786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.962526 (E_RNA)
where:
Base-Base interactions energy: -146.217
where: short stacking energy: -58.323
Base-Backbone interact. energy: -0.955
local terms energy: -72.791005
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -17.179
flat angles P-C4'-P energy: -7.071
tors. eta vs tors. theta energy: -13.765
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: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -202.972816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.972816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.582701 (E_RNA)
where:
Base-Base interactions energy: -140.687
where: short stacking energy: -52.392
Base-Backbone interact. energy: 1.139
local terms energy: -64.034977
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -10.832
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -188.937947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.937947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.857272 (E_RNA)
where:
Base-Base interactions energy: -124.430
where: short stacking energy: -46.975
Base-Backbone interact. energy: -0.100
local terms energy: -66.773436
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -8.320
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -158.166717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.936425 (E_RNA)
where:
Base-Base interactions energy: -102.589
where: short stacking energy: -39.778
Base-Backbone interact. energy: -0.200
local terms energy: -59.329640
where:
bonds (distance) C4'-P energy: -9.139
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -7.942
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 3.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -151.036191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.036191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.911688 (E_RNA)
where:
Base-Base interactions energy: -98.338
where: short stacking energy: -40.731
Base-Backbone interact. energy: -0.402
local terms energy: -59.845124
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -12.230
flat angles P-C4'-P energy: -2.979
tors. eta vs tors. theta energy: -11.875
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -150.425477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.283911 (E_RNA)
where:
Base-Base interactions energy: -99.948
where: short stacking energy: -35.923
Base-Backbone interact. energy: -0.719
local terms energy: -51.617451
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -9.033
flat angles P-C4'-P energy: -5.206
tors. eta vs tors. theta energy: -3.972
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -268.385829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.385829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.717389 (E_RNA)
where:
Base-Base interactions energy: -178.466
where: short stacking energy: -86.324
Base-Backbone interact. energy: -0.000
local terms energy: -90.251499
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -18.095
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -28.890
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -230.024938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.024938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.305870 (E_RNA)
where:
Base-Base interactions energy: -144.627
where: short stacking energy: -56.660
Base-Backbone interact. energy: -0.337
local terms energy: -85.342495
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -14.668
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: 5
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -216.918192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.918192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.477716 (E_RNA)
where:
Base-Base interactions energy: -141.135
where: short stacking energy: -55.737
Base-Backbone interact. energy: -0.083
local terms energy: -76.260079
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -13.980
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -16.953
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: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -225.151302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.151302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.344593 (E_RNA)
where:
Base-Base interactions energy: -154.749
where: short stacking energy: -58.460
Base-Backbone interact. energy: -0.692
local terms energy: -69.903915
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -15.194
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: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -158.989744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.989744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.252983 (E_RNA)
where:
Base-Base interactions energy: -104.257
where: short stacking energy: -43.399
Base-Backbone interact. energy: -0.184
local terms energy: -60.711284
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -9.859
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -10.785
Dist. restrs. and SS energy: 4.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -200.752558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.319800 (E_RNA)
where:
Base-Base interactions energy: -136.750
where: short stacking energy: -53.980
Base-Backbone interact. energy: -0.528
local terms energy: -64.041392
where:
bonds (distance) C4'-P energy: -11.590
bonds (distance) P-C4' energy: -10.698
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -13.474
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -173.184909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.184909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.267639 (E_RNA)
where:
Base-Base interactions energy: -119.953
where: short stacking energy: -43.478
Base-Backbone interact. energy: -0.299
local terms energy: -54.016180
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -13.120
flat angles C4'-P-C4' energy: -9.660
flat angles P-C4'-P energy: -4.891
tors. eta vs tors. theta energy: -13.223
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -118.393411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.760657 (E_RNA)
where:
Base-Base interactions energy: -76.733
where: short stacking energy: -25.463
Base-Backbone interact. energy: -0.546
local terms energy: -47.598238
where:
bonds (distance) C4'-P energy: -6.316
bonds (distance) P-C4' energy: -12.272
flat angles C4'-P-C4' energy: -13.938
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: -8.512
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -275.989399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.301135 (E_RNA)
where:
Base-Base interactions energy: -177.348
where: short stacking energy: -87.854
Base-Backbone interact. energy: -0.002
local terms energy: -98.951260
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -28.676
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: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -229.830913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.830913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.181548 (E_RNA)
where:
Base-Base interactions energy: -146.207
where: short stacking energy: -64.815
Base-Backbone interact. energy: -0.075
local terms energy: -83.899271
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -14.110
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -20.176
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: 2
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -214.149511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.149511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.247243 (E_RNA)
where:
Base-Base interactions energy: -141.263
where: short stacking energy: -59.068
Base-Backbone interact. energy: -0.429
local terms energy: -72.555403
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -15.232
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -12.523
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -217.720152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.720152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.925718 (E_RNA)
where:
Base-Base interactions energy: -141.572
where: short stacking energy: -57.738
Base-Backbone interact. energy: -0.578
local terms energy: -76.776249
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -17.331
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -154.559968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.559850 (E_RNA)
where:
Base-Base interactions energy: -93.072
where: short stacking energy: -30.622
Base-Backbone interact. energy: -0.228
local terms energy: -66.576903
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -12.145
tors. eta vs tors. theta energy: -4.462
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -182.800065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.800065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.695603 (E_RNA)
where:
Base-Base interactions energy: -121.184
where: short stacking energy: -48.976
Base-Backbone interact. energy: -0.345
local terms energy: -62.166895
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -13.517
flat angles C4'-P-C4' energy: -8.527
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -13.476
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -200.160871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.160871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.387142 (E_RNA)
where:
Base-Base interactions energy: -138.898
where: short stacking energy: -52.530
Base-Backbone interact. energy: -0.759
local terms energy: -60.731017
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -10.482
flat angles C4'-P-C4' energy: -12.704
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -11.343
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: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -108.189333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.189333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.840341 (E_RNA)
where:
Base-Base interactions energy: -67.575
where: short stacking energy: -30.850
Base-Backbone interact. energy: -0.863
local terms energy: -53.184217
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -8.278
tors. eta vs tors. theta energy: -3.952
Dist. restrs. and SS energy: 12.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -278.110714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.110714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.220879 (E_RNA)
where:
Base-Base interactions energy: -186.004
where: short stacking energy: -89.744
Base-Backbone interact. energy: -0.000
local terms energy: -92.217078
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -16.918
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -28.971
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -236.149933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.409401 (E_RNA)
where:
Base-Base interactions energy: -156.783
where: short stacking energy: -66.193
Base-Backbone interact. energy: -0.155
local terms energy: -79.471037
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -10.873
tors. eta vs tors. theta energy: -22.676
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -225.784806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.710590 (E_RNA)
where:
Base-Base interactions energy: -142.292
where: short stacking energy: -62.670
Base-Backbone interact. energy: -0.418
local terms energy: -83.999908
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -19.316
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: 2
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -208.191297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.310038 (E_RNA)
where:
Base-Base interactions energy: -140.055
where: short stacking energy: -54.136
Base-Backbone interact. energy: 0.374
local terms energy: -68.629032
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -5.705
tors. eta vs tors. theta energy: -14.386
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -175.157271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.157271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.636761 (E_RNA)
where:
Base-Base interactions energy: -127.347
where: short stacking energy: -52.077
Base-Backbone interact. energy: -0.092
local terms energy: -51.197743
where:
bonds (distance) C4'-P energy: -8.423
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -7.160
tors. eta vs tors. theta energy: -10.339
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: 6, replica: 1
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -140.590282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.590282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.451966 (E_RNA)
where:
Base-Base interactions energy: -95.249
where: short stacking energy: -40.315
Base-Backbone interact. energy: -0.254
local terms energy: -50.792902
where:
bonds (distance) C4'-P energy: -6.101
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -14.499
flat angles P-C4'-P energy: -8.814
tors. eta vs tors. theta energy: -4.472
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -187.194700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.087906 (E_RNA)
where:
Base-Base interactions energy: -119.565
where: short stacking energy: -47.653
Base-Backbone interact. energy: -0.852
local terms energy: -67.671200
where:
bonds (distance) C4'-P energy: -17.056
bonds (distance) P-C4' energy: -13.932
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -9.535
tors. eta vs tors. theta energy: -12.625
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -123.247117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.787287 (E_RNA)
where:
Base-Base interactions energy: -75.432
where: short stacking energy: -35.664
Base-Backbone interact. energy: -0.350
local terms energy: -53.005624
where:
bonds (distance) C4'-P energy: -7.643
bonds (distance) P-C4' energy: -18.765
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -5.926
tors. eta vs tors. theta energy: -4.437
Dist. restrs. and SS energy: 5.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -276.634908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.022228 (E_RNA)
where:
Base-Base interactions energy: -185.116
where: short stacking energy: -86.759
Base-Backbone interact. energy: -0.001
local terms energy: -91.905239
where:
bonds (distance) C4'-P energy: -15.393
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -27.446
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -234.024731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.024731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.722099 (E_RNA)
where:
Base-Base interactions energy: -143.136
where: short stacking energy: -62.608
Base-Backbone interact. energy: -0.001
local terms energy: -91.585521
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -18.739
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -22.424
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: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -218.403358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.403358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.557206 (E_RNA)
where:
Base-Base interactions energy: -144.209
where: short stacking energy: -66.408
Base-Backbone interact. energy: -0.383
local terms energy: -74.965922
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -10.982
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -197.734597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.094886 (E_RNA)
where:
Base-Base interactions energy: -129.527
where: short stacking energy: -52.942
Base-Backbone interact. energy: -0.880
local terms energy: -68.687743
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -10.641
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -14.495
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -179.840723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.840723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.026825 (E_RNA)
where:
Base-Base interactions energy: -132.778
where: short stacking energy: -48.659
Base-Backbone interact. energy: -0.561
local terms energy: -46.686972
where:
bonds (distance) C4'-P energy: -7.239
bonds (distance) P-C4' energy: -7.228
flat angles C4'-P-C4' energy: -10.372
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -11.805
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: 6, replica: 4
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -189.107628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.107628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.512589 (E_RNA)
where:
Base-Base interactions energy: -131.574
where: short stacking energy: -52.176
Base-Backbone interact. energy: -0.362
local terms energy: -57.575735
where:
bonds (distance) C4'-P energy: -13.245
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -8.111
flat angles P-C4'-P energy: -6.779
tors. eta vs tors. theta energy: -11.886
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: 7, replica: 1
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -136.740928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.740928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.618646 (E_RNA)
where:
Base-Base interactions energy: -87.802
where: short stacking energy: -30.814
Base-Backbone interact. energy: -0.329
local terms energy: -54.524087
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -6.721
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -6.195
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -157.508570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.508570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.467935 (E_RNA)
where:
Base-Base interactions energy: -102.627
where: short stacking energy: -43.441
Base-Backbone interact. energy: -0.826
local terms energy: -58.015134
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -16.117
flat angles C4'-P-C4' energy: -11.296
flat angles P-C4'-P energy: -7.820
tors. eta vs tors. theta energy: -6.393
Dist. restrs. and SS energy: 3.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -266.874935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.874935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.014925 (E_RNA)
where:
Base-Base interactions energy: -186.204
where: short stacking energy: -88.106
Base-Backbone interact. energy: -0.013
local terms energy: -80.797960
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -14.534
flat angles C4'-P-C4' energy: -13.601
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -26.827
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -246.283449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.283449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.428649 (E_RNA)
where:
Base-Base interactions energy: -157.748
where: short stacking energy: -70.597
Base-Backbone interact. energy: -0.001
local terms energy: -88.679772
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -24.019
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -194.927370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.927370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.201550 (E_RNA)
where:
Base-Base interactions energy: -128.667
where: short stacking energy: -52.385
Base-Backbone interact. energy: -1.133
local terms energy: -66.855286
where:
bonds (distance) C4'-P energy: -13.977
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -9.874
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -15.668
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -218.290085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.290085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.192205 (E_RNA)
where:
Base-Base interactions energy: -152.477
where: short stacking energy: -57.879
Base-Backbone interact. energy: -0.847
local terms energy: -65.868010
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -11.279
flat angles C4'-P-C4' energy: -16.101
flat angles P-C4'-P energy: -5.291
tors. eta vs tors. theta energy: -18.933
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: 5, replica: 4
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -186.069211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.409861 (E_RNA)
where:
Base-Base interactions energy: -119.245
where: short stacking energy: -47.362
Base-Backbone interact. energy: -0.438
local terms energy: -66.726508
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -16.502
flat angles P-C4'-P energy: -6.102
tors. eta vs tors. theta energy: -11.680
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -177.880895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.880895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.464624 (E_RNA)
where:
Base-Base interactions energy: -120.737
where: short stacking energy: -40.821
Base-Backbone interact. energy: -0.417
local terms energy: -58.310856
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -11.027
flat angles C4'-P-C4' energy: -13.915
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -10.669
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -145.171692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.289504 (E_RNA)
where:
Base-Base interactions energy: -96.949
where: short stacking energy: -40.395
Base-Backbone interact. energy: -0.774
local terms energy: -54.566663
where:
bonds (distance) C4'-P energy: -14.568
bonds (distance) P-C4' energy: -12.398
flat angles C4'-P-C4' energy: -11.499
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -131.218505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.291815 (E_RNA)
where:
Base-Base interactions energy: -79.410
where: short stacking energy: -38.493
Base-Backbone interact. energy: -0.367
local terms energy: -63.192809
where:
bonds (distance) C4'-P energy: -12.930
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -14.798
flat angles P-C4'-P energy: -8.138
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 11.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -279.540487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.540487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.870767 (E_RNA)
where:
Base-Base interactions energy: -184.736
where: short stacking energy: -92.876
Base-Backbone interact. energy: -0.005
local terms energy: -95.129943
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -20.486
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -26.789
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: 2, replica: 5
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -231.703496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.703496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.217158 (E_RNA)
where:
Base-Base interactions energy: -157.034
where: short stacking energy: -67.725
Base-Backbone interact. energy: -0.001
local terms energy: -76.182146
where:
bonds (distance) C4'-P energy: -10.347
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -14.122
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -21.859
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: 2
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -211.641753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.641753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.932215 (E_RNA)
where:
Base-Base interactions energy: -143.151
where: short stacking energy: -61.316
Base-Backbone interact. energy: -1.260
local terms energy: -67.521607
where:
bonds (distance) C4'-P energy: -9.400
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -221.462316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.197687 (E_RNA)
where:
Base-Base interactions energy: -154.115
where: short stacking energy: -62.580
Base-Backbone interact. energy: -0.685
local terms energy: -67.397757
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -13.754
flat angles C4'-P-C4' energy: -15.803
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -9.843
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -210.330513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.330513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.409158 (E_RNA)
where:
Base-Base interactions energy: -142.607
where: short stacking energy: -57.005
Base-Backbone interact. energy: -0.195
local terms energy: -67.659698
where:
bonds (distance) C4'-P energy: -17.689
bonds (distance) P-C4' energy: -9.574
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -6.619
tors. eta vs tors. theta energy: -17.434
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -196.079628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.079628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.749465 (E_RNA)
where:
Base-Base interactions energy: -134.580
where: short stacking energy: -47.847
Base-Backbone interact. energy: -0.646
local terms energy: -61.523297
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -13.405
flat angles C4'-P-C4' energy: -14.358
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -7.353
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: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -142.195496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.195496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.810223 (E_RNA)
where:
Base-Base interactions energy: -81.541
where: short stacking energy: -26.341
Base-Backbone interact. energy: -0.754
local terms energy: -63.916070
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -15.237
flat angles P-C4'-P energy: -6.776
tors. eta vs tors. theta energy: -8.789
Dist. restrs. and SS energy: 3.615 (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: 1
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -135.538194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.538194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.889752 (E_RNA)
where:
Base-Base interactions energy: -91.202
where: short stacking energy: -35.726
Base-Backbone interact. energy: 0.091
local terms energy: -46.778509
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -8.698
flat angles P-C4'-P energy: -6.863
tors. eta vs tors. theta energy: -5.418
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -264.737732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.737732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.897360 (E_RNA)
where:
Base-Base interactions energy: -183.667
where: short stacking energy: -88.121
Base-Backbone interact. energy: -0.003
local terms energy: -81.228035
where:
bonds (distance) C4'-P energy: -15.183
bonds (distance) P-C4' energy: -13.763
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -5.714
tors. eta vs tors. theta energy: -27.106
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -227.981324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.981324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.011170 (E_RNA)
where:
Base-Base interactions energy: -156.540
where: short stacking energy: -69.989
Base-Backbone interact. energy: -0.007
local terms energy: -71.464329
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -11.800
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -8.319
tors. eta vs tors. theta energy: -18.870
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: 232
Temperature: 1.028571
Total energy: -229.900058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.900058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.358562 (E_RNA)
where:
Base-Base interactions energy: -155.664
where: short stacking energy: -63.854
Base-Backbone interact. energy: -0.763
local terms energy: -73.930887
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -12.852
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -18.171
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: 2
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -212.313542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.313542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.858504 (E_RNA)
where:
Base-Base interactions energy: -139.193
where: short stacking energy: -57.729
Base-Backbone interact. energy: -1.006
local terms energy: -72.659294
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -11.373
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -17.306
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: 5, replica: 4
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -209.606385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.606385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.767864 (E_RNA)
where:
Base-Base interactions energy: -142.647
where: short stacking energy: -56.628
Base-Backbone interact. energy: -0.521
local terms energy: -66.803386
where:
bonds (distance) C4'-P energy: -12.591
bonds (distance) P-C4' energy: -16.477
flat angles C4'-P-C4' energy: -12.338
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 0.161 (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: 7
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -189.657734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.657734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.733792 (E_RNA)
where:
Base-Base interactions energy: -124.983
where: short stacking energy: -54.619
Base-Backbone interact. energy: 0.987
local terms energy: -66.738026
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -18.513
flat angles C4'-P-C4' energy: -11.008
flat angles P-C4'-P energy: -6.434
tors. eta vs tors. theta energy: -17.901
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: 1
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -136.412871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.412871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.880349 (E_RNA)
where:
Base-Base interactions energy: -79.964
where: short stacking energy: -34.612
Base-Backbone interact. energy: -0.465
local terms energy: -65.450962
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -14.307
flat angles P-C4'-P energy: -10.372
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 9.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -143.721280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.721280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.269538 (E_RNA)
where:
Base-Base interactions energy: -86.074
where: short stacking energy: -42.245
Base-Backbone interact. energy: -0.171
local terms energy: -63.025156
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -14.178
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -9.148
Dist. restrs. and SS energy: 5.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -283.928063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.928063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.998126 (E_RNA)
where:
Base-Base interactions energy: -186.772
where: short stacking energy: -90.710
Base-Backbone interact. energy: -0.002
local terms energy: -97.224399
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -28.721
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: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -219.343927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.343927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.451360 (E_RNA)
where:
Base-Base interactions energy: -146.489
where: short stacking energy: -62.062
Base-Backbone interact. energy: -0.333
local terms energy: -72.628926
where:
bonds (distance) C4'-P energy: -15.321
bonds (distance) P-C4' energy: -15.953
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -15.350
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: 5
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -236.284634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.291673 (E_RNA)
where:
Base-Base interactions energy: -153.022
where: short stacking energy: -68.226
Base-Backbone interact. energy: -0.045
local terms energy: -83.224754
where:
bonds (distance) C4'-P energy: -12.980
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -20.692
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: 4, replica: 4
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -213.367844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.367844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.681109 (E_RNA)
where:
Base-Base interactions energy: -143.021
where: short stacking energy: -62.313
Base-Backbone interact. energy: -0.025
local terms energy: -70.635551
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -14.615
flat angles P-C4'-P energy: -9.011
tors. eta vs tors. theta energy: -15.124
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: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -198.753853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.753853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.981370 (E_RNA)
where:
Base-Base interactions energy: -129.665
where: short stacking energy: -50.974
Base-Backbone interact. energy: -1.385
local terms energy: -68.592469
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -14.857
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -10.234
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -205.042504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.042504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.278956 (E_RNA)
where:
Base-Base interactions energy: -136.998
where: short stacking energy: -63.288
Base-Backbone interact. energy: -0.873
local terms energy: -67.408025
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -13.579
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -14.480
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: 7, replica: 1
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -157.536674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.536674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.809601 (E_RNA)
where:
Base-Base interactions energy: -110.713
where: short stacking energy: -44.022
Base-Backbone interact. energy: 1.141
local terms energy: -52.237843
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -13.045
flat angles C4'-P-C4' energy: -12.346
flat angles P-C4'-P energy: -5.064
tors. eta vs tors. theta energy: -10.288
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -158.320031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.320031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.115937 (E_RNA)
where:
Base-Base interactions energy: -106.850
where: short stacking energy: -43.874
Base-Backbone interact. energy: -0.333
local terms energy: -56.971640
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -8.955
flat angles C4'-P-C4' energy: -17.181
flat angles P-C4'-P energy: -8.510
tors. eta vs tors. theta energy: -6.819
Dist. restrs. and SS energy: 5.796 (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: 3
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -278.537988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.537988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.698819 (E_RNA)
where:
Base-Base interactions energy: -179.085
where: short stacking energy: -89.148
Base-Backbone interact. energy: -0.001
local terms energy: -99.613428
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -17.549
tors. eta vs tors. theta energy: -28.533
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -236.930958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.930958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.777585 (E_RNA)
where:
Base-Base interactions energy: -164.443
where: short stacking energy: -69.806
Base-Backbone interact. energy: -0.824
local terms energy: -73.510998
where:
bonds (distance) C4'-P energy: -12.619
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -14.608
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -18.212
Dist. restrs. and SS energy: 1.847 (S_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: 234
Temperature: 1.028571
Total energy: -228.214235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.214235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.843114 (E_RNA)
where:
Base-Base interactions energy: -145.556
where: short stacking energy: -65.741
Base-Backbone interact. energy: -0.068
local terms energy: -83.219207
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -16.875
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -213.631140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.631140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.787147 (E_RNA)
where:
Base-Base interactions energy: -144.002
where: short stacking energy: -59.718
Base-Backbone interact. energy: -0.715
local terms energy: -69.070003
where:
bonds (distance) C4'-P energy: -14.224
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -12.948
flat angles P-C4'-P energy: -11.611
tors. eta vs tors. theta energy: -13.482
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -211.328356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.792165 (E_RNA)
where:
Base-Base interactions energy: -140.069
where: short stacking energy: -57.553
Base-Backbone interact. energy: -0.688
local terms energy: -71.035986
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -11.370
flat angles P-C4'-P energy: -7.750
tors. eta vs tors. theta energy: -17.560
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -183.770174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.189729 (E_RNA)
where:
Base-Base interactions energy: -130.696
where: short stacking energy: -44.478
Base-Backbone interact. energy: -0.289
local terms energy: -53.385158
where:
bonds (distance) C4'-P energy: -7.184
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -11.848
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -6.620
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -142.447516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.447516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.364396 (E_RNA)
where:
Base-Base interactions energy: -90.565
where: short stacking energy: -31.897
Base-Backbone interact. energy: 2.136
local terms energy: -58.465023
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -11.439
flat angles C4'-P-C4' energy: -13.258
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -9.139
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -160.690704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.690704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.158819 (E_RNA)
where:
Base-Base interactions energy: -102.730
where: short stacking energy: -40.673
Base-Backbone interact. energy: -0.524
local terms energy: -60.353373
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -15.106
flat angles C4'-P-C4' energy: -16.626
flat angles P-C4'-P energy: -5.951
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -265.240528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.240528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.585066 (E_RNA)
where:
Base-Base interactions energy: -175.671
where: short stacking energy: -86.977
Base-Backbone interact. energy: -0.004
local terms energy: -89.910102
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -27.632
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -233.318085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.318085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.568504 (E_RNA)
where:
Base-Base interactions energy: -148.454
where: short stacking energy: -66.671
Base-Backbone interact. energy: -0.084
local terms energy: -85.030627
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -20.796
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: 8
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -228.450091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.450091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.532424 (E_RNA)
where:
Base-Base interactions energy: -150.527
where: short stacking energy: -58.488
Base-Backbone interact. energy: -0.631
local terms energy: -77.374319
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -16.339
flat angles P-C4'-P energy: -9.188
tors. eta vs tors. theta energy: -18.576
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: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -210.207633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.207633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.784578 (E_RNA)
where:
Base-Base interactions energy: -139.740
where: short stacking energy: -62.164
Base-Backbone interact. energy: -0.436
local terms energy: -70.609131
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -14.986
flat angles P-C4'-P energy: -13.577
tors. eta vs tors. theta energy: -12.627
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: 5, replica: 4
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -200.839304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.839304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.912253 (E_RNA)
where:
Base-Base interactions energy: -136.486
where: short stacking energy: -54.630
Base-Backbone interact. energy: -0.448
local terms energy: -63.978580
where:
bonds (distance) C4'-P energy: -8.217
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -10.263
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -16.372
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: 6, replica: 2
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -196.985126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.985126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.424167 (E_RNA)
where:
Base-Base interactions energy: -132.293
where: short stacking energy: -44.090
Base-Backbone interact. energy: 0.104
local terms energy: -65.234464
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -5.521
tors. eta vs tors. theta energy: -10.278
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: 7, replica: 1
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -148.025784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.025784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.502159 (E_RNA)
where:
Base-Base interactions energy: -100.196
where: short stacking energy: -40.808
Base-Backbone interact. energy: -0.237
local terms energy: -53.069630
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -6.722
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -8.194
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -138.724417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.489897 (E_RNA)
where:
Base-Base interactions energy: -85.020
where: short stacking energy: -38.025
Base-Backbone interact. energy: -0.579
local terms energy: -58.890961
where:
bonds (distance) C4'-P energy: -13.790
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -13.154
flat angles P-C4'-P energy: -7.877
tors. eta vs tors. theta energy: -9.483
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -272.344280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.994954 (E_RNA)
where:
Base-Base interactions energy: -183.024
where: short stacking energy: -83.468
Base-Backbone interact. energy: -0.004
local terms energy: -89.966968
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -27.374
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: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -217.962737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.962737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.057217 (E_RNA)
where:
Base-Base interactions energy: -138.180
where: short stacking energy: -58.614
Base-Backbone interact. energy: -0.070
local terms energy: -79.807167
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -13.958
flat angles C4'-P-C4' energy: -19.285
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -16.995
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: 7
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -219.405541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.537353 (E_RNA)
where:
Base-Base interactions energy: -142.125
where: short stacking energy: -61.180
Base-Backbone interact. energy: -0.092
local terms energy: -77.320950
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -16.349
flat angles P-C4'-P energy: -10.103
tors. eta vs tors. theta energy: -19.470
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: 4, replica: 8
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -211.123218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.181640 (E_RNA)
where:
Base-Base interactions energy: -142.446
where: short stacking energy: -59.215
Base-Backbone interact. energy: -0.104
local terms energy: -68.631744
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -3.733
tors. eta vs tors. theta energy: -15.630
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: 5, replica: 4
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -200.074572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.074572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.163820 (E_RNA)
where:
Base-Base interactions energy: -141.513
where: short stacking energy: -55.141
Base-Backbone interact. energy: -0.262
local terms energy: -58.388091
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -14.139
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -6.896
tors. eta vs tors. theta energy: -11.086
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: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -183.282991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.614196 (E_RNA)
where:
Base-Base interactions energy: -118.713
where: short stacking energy: -38.651
Base-Backbone interact. energy: -1.432
local terms energy: -63.469946
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -14.865
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -5.277
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: 6
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -142.392734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.392734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.641667 (E_RNA)
where:
Base-Base interactions energy: -89.150
where: short stacking energy: -29.796
Base-Backbone interact. energy: -0.539
local terms energy: -56.952712
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -4.268
tors. eta vs tors. theta energy: -8.922
Dist. restrs. and SS energy: 4.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -140.057214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.057214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.800820 (E_RNA)
where:
Base-Base interactions energy: -85.471
where: short stacking energy: -26.103
Base-Backbone interact. energy: -0.391
local terms energy: -59.729304
where:
bonds (distance) C4'-P energy: -10.946
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -9.696
tors. eta vs tors. theta energy: -8.083
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -281.671450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.687325 (E_RNA)
where:
Base-Base interactions energy: -190.089
where: short stacking energy: -89.534
Base-Backbone interact. energy: -0.000
local terms energy: -91.598452
where:
bonds (distance) C4'-P energy: -12.049
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -28.727
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: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -220.562220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.034988 (E_RNA)
where:
Base-Base interactions energy: -146.288
where: short stacking energy: -55.064
Base-Backbone interact. energy: -0.511
local terms energy: -74.236161
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -13.667
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -207.147427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.147427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.460597 (E_RNA)
where:
Base-Base interactions energy: -143.239
where: short stacking energy: -65.080
Base-Backbone interact. energy: -0.018
local terms energy: -64.203770
where:
bonds (distance) C4'-P energy: -11.602
bonds (distance) P-C4' energy: -14.144
flat angles C4'-P-C4' energy: -8.846
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -17.746
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: 8
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -205.274630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.274630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.558124 (E_RNA)
where:
Base-Base interactions energy: -136.701
where: short stacking energy: -53.082
Base-Backbone interact. energy: -0.280
local terms energy: -68.577506
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -11.553
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -14.717
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -196.125303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.674324 (E_RNA)
where:
Base-Base interactions energy: -130.944
where: short stacking energy: -54.095
Base-Backbone interact. energy: -1.378
local terms energy: -64.352739
where:
bonds (distance) C4'-P energy: -15.253
bonds (distance) P-C4' energy: -13.732
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -11.541
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: 6, replica: 2
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -182.790427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.790427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.959891 (E_RNA)
where:
Base-Base interactions energy: -129.082
where: short stacking energy: -48.038
Base-Backbone interact. energy: -1.903
local terms energy: -52.975265
where:
bonds (distance) C4'-P energy: -12.157
bonds (distance) P-C4' energy: -11.953
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -6.884
tors. eta vs tors. theta energy: -8.441
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -140.764598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.764598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.290681 (E_RNA)
where:
Base-Base interactions energy: -87.472
where: short stacking energy: -44.480
Base-Backbone interact. energy: -0.143
local terms energy: -61.299886
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -8.955
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -6.864
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -134.310908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.310908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.478985 (E_RNA)
where:
Base-Base interactions energy: -83.352
where: short stacking energy: -29.778
Base-Backbone interact. energy: -0.253
local terms energy: -53.873421
where:
bonds (distance) C4'-P energy: -6.957
bonds (distance) P-C4' energy: -15.865
flat angles C4'-P-C4' energy: -12.086
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -9.296
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -284.259680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.259680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.259680 (E_RNA)
where:
Base-Base interactions energy: -184.946
where: short stacking energy: -90.756
Base-Backbone interact. energy: -0.003
local terms energy: -99.310927
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -28.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -218.388504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.884210 (E_RNA)
where:
Base-Base interactions energy: -144.881
where: short stacking energy: -62.738
Base-Backbone interact. energy: -0.150
local terms energy: -73.853031
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -13.216
flat angles P-C4'-P energy: -11.047
tors. eta vs tors. theta energy: -16.649
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -213.551230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.551230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.713157 (E_RNA)
where:
Base-Base interactions energy: -138.426
where: short stacking energy: -54.512
Base-Backbone interact. energy: -0.081
local terms energy: -75.206353
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -12.058
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -15.999
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: 4, replica: 8
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -207.334088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.334088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.380529 (E_RNA)
where:
Base-Base interactions energy: -139.903
where: short stacking energy: -51.719
Base-Backbone interact. energy: -0.395
local terms energy: -67.082658
where:
bonds (distance) C4'-P energy: -11.168
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -12.856
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -14.191
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -200.050553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.455114 (E_RNA)
where:
Base-Base interactions energy: -137.465
where: short stacking energy: -57.672
Base-Backbone interact. energy: 0.562
local terms energy: -65.585869
where:
bonds (distance) C4'-P energy: -6.828
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -12.123
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -175.455911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.500432 (E_RNA)
where:
Base-Base interactions energy: -118.139
where: short stacking energy: -43.547
Base-Backbone interact. energy: -0.560
local terms energy: -57.801917
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -13.151
flat angles C4'-P-C4' energy: -12.645
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -5.806
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: 7, replica: 1
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -149.561461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.561461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.903800 (E_RNA)
where:
Base-Base interactions energy: -98.246
where: short stacking energy: -43.006
Base-Backbone interact. energy: -0.121
local terms energy: -54.536970
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -8.270
flat angles P-C4'-P energy: -5.553
tors. eta vs tors. theta energy: -7.215
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -143.865262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.865262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.076181 (E_RNA)
where:
Base-Base interactions energy: -103.040
where: short stacking energy: -43.571
Base-Backbone interact. energy: 1.105
local terms energy: -46.828072
where:
bonds (distance) C4'-P energy: -9.880
bonds (distance) P-C4' energy: -10.267
flat angles C4'-P-C4' energy: -12.951
flat angles P-C4'-P energy: -6.604
tors. eta vs tors. theta energy: -7.127
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -272.226589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.226589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.330175 (E_RNA)
where:
Base-Base interactions energy: -181.196
where: short stacking energy: -86.542
Base-Backbone interact. energy: -0.001
local terms energy: -91.133956
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -14.773
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -28.112
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: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -212.579535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.728186 (E_RNA)
where:
Base-Base interactions energy: -143.218
where: short stacking energy: -60.976
Base-Backbone interact. energy: -0.317
local terms energy: -69.193770
where:
bonds (distance) C4'-P energy: -12.612
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -15.434
flat angles P-C4'-P energy: -9.195
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -223.156013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.156013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.263843 (E_RNA)
where:
Base-Base interactions energy: -146.905
where: short stacking energy: -64.034
Base-Backbone interact. energy: -0.282
local terms energy: -76.076453
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -12.542
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -18.972
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: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -207.925502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.985495 (E_RNA)
where:
Base-Base interactions energy: -145.209
where: short stacking energy: -55.884
Base-Backbone interact. energy: -0.065
local terms energy: -62.711486
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -12.802
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -11.461
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: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -183.643484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.643484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.178902 (E_RNA)
where:
Base-Base interactions energy: -125.793
where: short stacking energy: -41.933
Base-Backbone interact. energy: -1.418
local terms energy: -56.967288
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -10.699
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -9.027
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -177.040199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.456707 (E_RNA)
where:
Base-Base interactions energy: -119.340
where: short stacking energy: -42.392
Base-Backbone interact. energy: -0.502
local terms energy: -57.614970
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -13.287
flat angles C4'-P-C4' energy: -15.609
flat angles P-C4'-P energy: -8.150
tors. eta vs tors. theta energy: -7.552
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: 7, replica: 1
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -138.101076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.406477 (E_RNA)
where:
Base-Base interactions energy: -92.355
where: short stacking energy: -36.009
Base-Backbone interact. energy: -0.101
local terms energy: -49.116993
where:
bonds (distance) C4'-P energy: -12.235
bonds (distance) P-C4' energy: -10.781
flat angles C4'-P-C4' energy: -8.847
flat angles P-C4'-P energy: -7.019
tors. eta vs tors. theta energy: -10.234
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -140.404693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.404693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.055081 (E_RNA)
where:
Base-Base interactions energy: -92.459
where: short stacking energy: -36.184
Base-Backbone interact. energy: -0.005
local terms energy: -54.433716
where:
bonds (distance) C4'-P energy: -10.086
bonds (distance) P-C4' energy: -12.289
flat angles C4'-P-C4' energy: -17.219
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -8.998
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -272.387825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.387825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.533863 (E_RNA)
where:
Base-Base interactions energy: -186.392
where: short stacking energy: -93.376
Base-Backbone interact. energy: -0.001
local terms energy: -86.141546
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -26.771
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -205.968604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.102774 (E_RNA)
where:
Base-Base interactions energy: -139.426
where: short stacking energy: -52.684
Base-Backbone interact. energy: -0.279
local terms energy: -66.397698
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -4.910
tors. eta vs tors. theta energy: -13.826
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: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -214.893482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.441852 (E_RNA)
where:
Base-Base interactions energy: -139.118
where: short stacking energy: -59.371
Base-Backbone interact. energy: -0.226
local terms energy: -76.097837
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -13.520
flat angles C4'-P-C4' energy: -13.645
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -16.549
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -201.230736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.230736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.667156 (E_RNA)
where:
Base-Base interactions energy: -131.811
where: short stacking energy: -53.618
Base-Backbone interact. energy: -0.485
local terms energy: -69.371321
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -16.880
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -14.748
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: 5, replica: 4
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -174.476445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.476445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.521326 (E_RNA)
where:
Base-Base interactions energy: -115.253
where: short stacking energy: -36.000
Base-Backbone interact. energy: -0.001
local terms energy: -60.268104
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -13.037
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -5.043
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: 2
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -182.777371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.777371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.274611 (E_RNA)
where:
Base-Base interactions energy: -122.841
where: short stacking energy: -42.217
Base-Backbone interact. energy: -1.148
local terms energy: -59.286383
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -11.325
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -9.817
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: 7, replica: 1
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -120.300416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.300416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.557451 (E_RNA)
where:
Base-Base interactions energy: -71.159
where: short stacking energy: -30.879
Base-Backbone interact. energy: -0.114
local terms energy: -57.284589
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -5.041
tors. eta vs tors. theta energy: -7.299
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -124.594571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.594571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.320852 (E_RNA)
where:
Base-Base interactions energy: -94.214
where: short stacking energy: -42.474
Base-Backbone interact. energy: -0.214
local terms energy: -47.282815
where:
bonds (distance) C4'-P energy: -6.583
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -11.473
flat angles P-C4'-P energy: -1.568
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 12.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -270.631247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.697311 (E_RNA)
where:
Base-Base interactions energy: -177.797
where: short stacking energy: -86.821
Base-Backbone interact. energy: -0.003
local terms energy: -92.897601
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -27.137
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: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -222.165293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.604461 (E_RNA)
where:
Base-Base interactions energy: -146.708
where: short stacking energy: -63.010
Base-Backbone interact. energy: 3.002
local terms energy: -78.898648
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -19.363
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -15.349
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: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -203.781977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.781977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.383223 (E_RNA)
where:
Base-Base interactions energy: -138.032
where: short stacking energy: -56.563
Base-Backbone interact. energy: -0.246
local terms energy: -66.104887
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -12.232
flat angles C4'-P-C4' energy: -13.026
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -15.910
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: 4, replica: 8
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -209.492901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.593209 (E_RNA)
where:
Base-Base interactions energy: -147.735
where: short stacking energy: -56.206
Base-Backbone interact. energy: -0.503
local terms energy: -61.354876
where:
bonds (distance) C4'-P energy: -11.326
bonds (distance) P-C4' energy: -15.472
flat angles C4'-P-C4' energy: -12.871
flat angles P-C4'-P energy: -9.257
tors. eta vs tors. theta energy: -12.429
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: 4
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -183.026912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.026912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.559672 (E_RNA)
where:
Base-Base interactions energy: -115.272
where: short stacking energy: -38.177
Base-Backbone interact. energy: -0.566
local terms energy: -69.066493
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -12.871
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: -11.334
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -177.829414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.394843 (E_RNA)
where:
Base-Base interactions energy: -119.235
where: short stacking energy: -39.072
Base-Backbone interact. energy: -0.774
local terms energy: -58.991415
where:
bonds (distance) C4'-P energy: -13.167
bonds (distance) P-C4' energy: -10.511
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -9.938
tors. eta vs tors. theta energy: -10.790
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -115.557238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.557238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.006825 (E_RNA)
where:
Base-Base interactions energy: -77.535
where: short stacking energy: -34.044
Base-Backbone interact. energy: -0.024
local terms energy: -45.447450
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -6.208
flat angles P-C4'-P energy: -8.513
tors. eta vs tors. theta energy: -2.688
Dist. restrs. and SS energy: 7.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -149.786914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.786914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.803575 (E_RNA)
where:
Base-Base interactions energy: -93.145
where: short stacking energy: -43.589
Base-Backbone interact. energy: -0.369
local terms energy: -65.990977
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -12.552
Dist. restrs. and SS energy: 8.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -273.403899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.484459 (E_RNA)
where:
Base-Base interactions energy: -179.300
where: short stacking energy: -87.422
Base-Backbone interact. energy: -0.269
local terms energy: -93.915001
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -28.726
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: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -226.512883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.512883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.829805 (E_RNA)
where:
Base-Base interactions energy: -153.259
where: short stacking energy: -67.790
Base-Backbone interact. energy: -0.285
local terms energy: -73.285775
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -6.048
tors. eta vs tors. theta energy: -19.889
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: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -220.728113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.728113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.182579 (E_RNA)
where:
Base-Base interactions energy: -141.346
where: short stacking energy: -53.301
Base-Backbone interact. energy: -0.310
local terms energy: -79.526980
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -17.419
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -213.756308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.815718 (E_RNA)
where:
Base-Base interactions energy: -145.367
where: short stacking energy: -60.088
Base-Backbone interact. energy: -0.132
local terms energy: -68.316393
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -13.041
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -8.693
tors. eta vs tors. theta energy: -16.400
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: 2
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -207.848274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.471014 (E_RNA)
where:
Base-Base interactions energy: -139.785
where: short stacking energy: -50.875
Base-Backbone interact. energy: -0.547
local terms energy: -68.138572
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -17.470
flat angles P-C4'-P energy: -5.529
tors. eta vs tors. theta energy: -13.385
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -173.124247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.802884 (E_RNA)
where:
Base-Base interactions energy: -108.729
where: short stacking energy: -32.725
Base-Backbone interact. energy: -0.599
local terms energy: -64.474659
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -12.905
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -8.561
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -141.243320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.243320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.096210 (E_RNA)
where:
Base-Base interactions energy: -88.073
where: short stacking energy: -37.192
Base-Backbone interact. energy: -0.118
local terms energy: -61.022013
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -13.791
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -7.366
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -123.084127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.973404 (E_RNA)
where:
Base-Base interactions energy: -84.889
where: short stacking energy: -26.363
Base-Backbone interact. energy: -0.314
local terms energy: -43.671828
where:
bonds (distance) C4'-P energy: -8.609
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -10.536
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -0.613
Dist. restrs. and SS energy: 4.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -271.844999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.130511 (E_RNA)
where:
Base-Base interactions energy: -179.644
where: short stacking energy: -84.046
Base-Backbone interact. energy: -0.000
local terms energy: -92.538052
where:
bonds (distance) C4'-P energy: -20.135
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -26.597
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -217.732280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.732280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.825871 (E_RNA)
where:
Base-Base interactions energy: -142.955
where: short stacking energy: -58.717
Base-Backbone interact. energy: -0.073
local terms energy: -74.797535
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -14.336
flat angles C4'-P-C4' energy: -15.686
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -14.779
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: 243
Temperature: 1.028571
Total energy: -234.089433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.089433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.207047 (E_RNA)
where:
Base-Base interactions energy: -158.532
where: short stacking energy: -67.580
Base-Backbone interact. energy: 0.027
local terms energy: -75.701764
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -15.405
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: 4, replica: 5
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -203.609673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.851420 (E_RNA)
where:
Base-Base interactions energy: -134.257
where: short stacking energy: -57.856
Base-Backbone interact. energy: -0.232
local terms energy: -69.361945
where:
bonds (distance) C4'-P energy: -8.845
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -12.558
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: 5, replica: 2
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -194.198149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.198149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.124537 (E_RNA)
where:
Base-Base interactions energy: -121.058
where: short stacking energy: -50.273
Base-Backbone interact. energy: -0.730
local terms energy: -73.336741
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -12.086
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -10.916
tors. eta vs tors. theta energy: -17.127
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: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -192.421158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.421158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.548542 (E_RNA)
where:
Base-Base interactions energy: -127.029
where: short stacking energy: -43.282
Base-Backbone interact. energy: -0.959
local terms energy: -64.560362
where:
bonds (distance) C4'-P energy: -15.275
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -5.961
tors. eta vs tors. theta energy: -10.064
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -162.706808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.245874 (E_RNA)
where:
Base-Base interactions energy: -100.519
where: short stacking energy: -37.891
Base-Backbone interact. energy: -0.046
local terms energy: -66.705304
where:
bonds (distance) C4'-P energy: -10.806
bonds (distance) P-C4' energy: -16.085
flat angles C4'-P-C4' energy: -15.196
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -12.761
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -98.162250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.162250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.983460 (E_RNA)
where:
Base-Base interactions energy: -55.836
where: short stacking energy: -10.385
Base-Backbone interact. energy: 0.194
local terms energy: -49.491324
where:
bonds (distance) C4'-P energy: -13.632
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -10.124
flat angles P-C4'-P energy: -5.469
tors. eta vs tors. theta energy: -4.969
Dist. restrs. and SS energy: 6.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -269.050433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.239879 (E_RNA)
where:
Base-Base interactions energy: -185.901
where: short stacking energy: -89.095
Base-Backbone interact. energy: -0.003
local terms energy: -83.335846
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -14.432
flat angles C4'-P-C4' energy: -15.273
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -26.331
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -223.752160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.752160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.521171 (E_RNA)
where:
Base-Base interactions energy: -148.578
where: short stacking energy: -60.765
Base-Backbone interact. energy: -0.378
local terms energy: -75.564946
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -16.631
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -205.963428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.963428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.014039 (E_RNA)
where:
Base-Base interactions energy: -135.694
where: short stacking energy: -56.120
Base-Backbone interact. energy: -0.054
local terms energy: -70.266546
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -11.448
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -17.263
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: 8
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -237.113555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.769514 (E_RNA)
where:
Base-Base interactions energy: -156.369
where: short stacking energy: -69.838
Base-Backbone interact. energy: 0.025
local terms energy: -81.425301
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -21.449
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -207.252660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.252660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.138095 (E_RNA)
where:
Base-Base interactions energy: -133.467
where: short stacking energy: -48.883
Base-Backbone interact. energy: -0.943
local terms energy: -73.727705
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -15.356
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -11.897
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: 2
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -183.032282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.032282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.293630 (E_RNA)
where:
Base-Base interactions energy: -128.016
where: short stacking energy: -57.239
Base-Backbone interact. energy: -0.756
local terms energy: -59.243095
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -13.399
flat angles C4'-P-C4' energy: -12.710
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -10.880
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -161.184801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.721656 (E_RNA)
where:
Base-Base interactions energy: -107.702
where: short stacking energy: -40.420
Base-Backbone interact. energy: 1.452
local terms energy: -60.290526
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -11.968
flat angles C4'-P-C4' energy: -14.017
flat angles P-C4'-P energy: -8.530
tors. eta vs tors. theta energy: -9.486
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -87.390373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.697470 (E_RNA)
where:
Base-Base interactions energy: -52.324
where: short stacking energy: -16.883
Base-Backbone interact. energy: -0.401
local terms energy: -39.972793
where:
bonds (distance) C4'-P energy: -15.454
bonds (distance) P-C4' energy: -11.109
flat angles C4'-P-C4' energy: -9.110
flat angles P-C4'-P energy: -1.804
tors. eta vs tors. theta energy: -2.496
Dist. restrs. and SS energy: 5.307 (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: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -265.462800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.462800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.508751 (E_RNA)
where:
Base-Base interactions energy: -183.264
where: short stacking energy: -88.750
Base-Backbone interact. energy: -0.000
local terms energy: -82.244616
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -13.813
flat angles C4'-P-C4' energy: -16.083
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -225.742525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.961864 (E_RNA)
where:
Base-Base interactions energy: -147.226
where: short stacking energy: -62.656
Base-Backbone interact. energy: -0.255
local terms energy: -78.480419
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -17.286
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -12.542
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -211.072679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.072679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.251630 (E_RNA)
where:
Base-Base interactions energy: -137.606
where: short stacking energy: -59.417
Base-Backbone interact. energy: -0.189
local terms energy: -73.457387
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -15.063
flat angles C4'-P-C4' energy: -15.607
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -14.958
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -194.786833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.975781 (E_RNA)
where:
Base-Base interactions energy: -129.467
where: short stacking energy: -50.285
Base-Backbone interact. energy: -0.459
local terms energy: -65.049777
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -2.091
tors. eta vs tors. theta energy: -12.242
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: 8
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -210.967851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.967851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.162695 (E_RNA)
where:
Base-Base interactions energy: -143.382
where: short stacking energy: -64.049
Base-Backbone interact. energy: -0.665
local terms energy: -67.115384
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -19.172
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -183.936736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.936736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.393432 (E_RNA)
where:
Base-Base interactions energy: -122.689
where: short stacking energy: -47.659
Base-Backbone interact. energy: -0.341
local terms energy: -62.130773
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -12.130
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -152.673391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.673391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.123275 (E_RNA)
where:
Base-Base interactions energy: -98.608
where: short stacking energy: -35.772
Base-Backbone interact. energy: -0.251
local terms energy: -58.327994
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -13.510
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -3.972
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -136.057393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.526692 (E_RNA)
where:
Base-Base interactions energy: -83.347
where: short stacking energy: -29.965
Base-Backbone interact. energy: -0.242
local terms energy: -55.937714
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -11.389
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -6.774
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -276.842914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.842914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.696375 (E_RNA)
where:
Base-Base interactions energy: -185.303
where: short stacking energy: -88.813
Base-Backbone interact. energy: -0.000
local terms energy: -92.393438
where:
bonds (distance) C4'-P energy: -11.566
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -26.415
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -217.836942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.836942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.178879 (E_RNA)
where:
Base-Base interactions energy: -140.384
where: short stacking energy: -58.119
Base-Backbone interact. energy: -0.478
local terms energy: -77.316701
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -17.586
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: 3, replica: 5
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -209.629262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.629262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.070935 (E_RNA)
where:
Base-Base interactions energy: -133.262
where: short stacking energy: -52.618
Base-Backbone interact. energy: -0.028
local terms energy: -76.781018
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -14.722
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -198.850014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.856328 (E_RNA)
where:
Base-Base interactions energy: -130.733
where: short stacking energy: -46.771
Base-Backbone interact. energy: -0.445
local terms energy: -67.678881
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -15.422
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -11.212
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: 5, replica: 2
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -179.749025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.749025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.708025 (E_RNA)
where:
Base-Base interactions energy: -121.782
where: short stacking energy: -37.867
Base-Backbone interact. energy: 0.729
local terms energy: -59.654647
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -16.625
flat angles C4'-P-C4' energy: -11.439
flat angles P-C4'-P energy: -7.162
tors. eta vs tors. theta energy: -7.746
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -189.156319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.478644 (E_RNA)
where:
Base-Base interactions energy: -124.201
where: short stacking energy: -49.308
Base-Backbone interact. energy: -0.671
local terms energy: -64.606234
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -9.669
flat angles C4'-P-C4' energy: -12.580
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -14.290
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -173.124626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.753060 (E_RNA)
where:
Base-Base interactions energy: -121.004
where: short stacking energy: -46.335
Base-Backbone interact. energy: -0.212
local terms energy: -53.537228
where:
bonds (distance) C4'-P energy: -11.313
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -13.297
flat angles P-C4'-P energy: -3.084
tors. eta vs tors. theta energy: -7.393
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: 8, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -125.606315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.606315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.972164 (E_RNA)
where:
Base-Base interactions energy: -82.094
where: short stacking energy: -27.925
Base-Backbone interact. energy: -0.374
local terms energy: -53.503320
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -15.063
flat angles C4'-P-C4' energy: -10.470
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -7.136
Dist. restrs. and SS energy: 10.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -269.412347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.412347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.683028 (E_RNA)
where:
Base-Base interactions energy: -179.763
where: short stacking energy: -81.268
Base-Backbone interact. energy: -0.000
local terms energy: -89.920139
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -25.556
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: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -214.169290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.386484 (E_RNA)
where:
Base-Base interactions energy: -147.322
where: short stacking energy: -60.190
Base-Backbone interact. energy: -0.114
local terms energy: -66.950617
where:
bonds (distance) C4'-P energy: -19.109
bonds (distance) P-C4' energy: -11.896
flat angles C4'-P-C4' energy: -13.838
flat angles P-C4'-P energy: -6.250
tors. eta vs tors. theta energy: -15.858
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -221.702218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.702218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.775443 (E_RNA)
where:
Base-Base interactions energy: -140.851
where: short stacking energy: -60.147
Base-Backbone interact. energy: -0.998
local terms energy: -79.926769
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -14.536
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -17.957
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -195.311810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.311810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.653341 (E_RNA)
where:
Base-Base interactions energy: -128.340
where: short stacking energy: -46.514
Base-Backbone interact. energy: -0.235
local terms energy: -67.078486
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -14.158
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -7.752
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: 5, replica: 2
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -180.022413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.022413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.819615 (E_RNA)
where:
Base-Base interactions energy: -124.384
where: short stacking energy: -51.442
Base-Backbone interact. energy: -0.752
local terms energy: -59.388590
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -14.951
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -8.596
tors. eta vs tors. theta energy: -12.960
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.705 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -192.728021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.903912 (E_RNA)
where:
Base-Base interactions energy: -124.694
where: short stacking energy: -47.582
Base-Backbone interact. energy: -0.079
local terms energy: -71.731499
where:
bonds (distance) C4'-P energy: -9.131
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -15.332
Dist. restrs. and SS energy: 3.176 (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: 8
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -190.158028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.158028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.584024 (E_RNA)
where:
Base-Base interactions energy: -126.510
where: short stacking energy: -54.782
Base-Backbone interact. energy: -0.249
local terms energy: -63.824464
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -11.533
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -14.220
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -117.806192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.806192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.323944 (E_RNA)
where:
Base-Base interactions energy: -71.326
where: short stacking energy: -20.398
Base-Backbone interact. energy: -0.654
local terms energy: -50.344380
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -6.288
flat angles C4'-P-C4' energy: -15.616
flat angles P-C4'-P energy: -9.846
tors. eta vs tors. theta energy: -1.419
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -267.836122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.836122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.544881 (E_RNA)
where:
Base-Base interactions energy: -182.542
where: short stacking energy: -79.732
Base-Backbone interact. energy: -0.002
local terms energy: -86.001599
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -27.659
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: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -210.966378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.926715 (E_RNA)
where:
Base-Base interactions energy: -139.921
where: short stacking energy: -55.952
Base-Backbone interact. energy: -0.036
local terms energy: -71.969076
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -17.539
flat angles P-C4'-P energy: -3.928
tors. eta vs tors. theta energy: -16.194
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -225.110979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.543435 (E_RNA)
where:
Base-Base interactions energy: -153.756
where: short stacking energy: -64.378
Base-Backbone interact. energy: -0.688
local terms energy: -71.099185
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -14.090
flat angles C4'-P-C4' energy: -10.915
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -204.401765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.514725 (E_RNA)
where:
Base-Base interactions energy: -140.348
where: short stacking energy: -46.133
Base-Backbone interact. energy: -0.680
local terms energy: -63.487292
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -11.842
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -8.025
tors. eta vs tors. theta energy: -10.900
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: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -206.455104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.455104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.427547 (E_RNA)
where:
Base-Base interactions energy: -132.820
where: short stacking energy: -55.179
Base-Backbone interact. energy: -0.143
local terms energy: -74.736647
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -16.673
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -11.493
tors. eta vs tors. theta energy: -17.430
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -175.375421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.375421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.729836 (E_RNA)
where:
Base-Base interactions energy: -122.466
where: short stacking energy: -49.862
Base-Backbone interact. energy: -0.423
local terms energy: -57.325969
where:
bonds (distance) C4'-P energy: -10.641
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -13.300
flat angles P-C4'-P energy: -6.775
tors. eta vs tors. theta energy: -12.304
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -188.300629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.300629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.503360 (E_RNA)
where:
Base-Base interactions energy: -133.158
where: short stacking energy: -45.355
Base-Backbone interact. energy: -0.457
local terms energy: -54.888384
where:
bonds (distance) C4'-P energy: -12.171
bonds (distance) P-C4' energy: -15.735
flat angles C4'-P-C4' energy: -9.084
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -7.748
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: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -110.211502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.165812 (E_RNA)
where:
Base-Base interactions energy: -73.740
where: short stacking energy: -26.704
Base-Backbone interact. energy: 2.358
local terms energy: -46.783666
where:
bonds (distance) C4'-P energy: -12.670
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -13.190
flat angles P-C4'-P energy: -2.280
tors. eta vs tors. theta energy: -3.725
Dist. restrs. and SS energy: 7.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -269.895479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.895479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.104620 (E_RNA)
where:
Base-Base interactions energy: -178.018
where: short stacking energy: -84.122
Base-Backbone interact. energy: -0.001
local terms energy: -92.085870
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -25.706
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: 5
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -215.983938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.983938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.251340 (E_RNA)
where:
Base-Base interactions energy: -142.834
where: short stacking energy: -52.089
Base-Backbone interact. energy: -0.076
local terms energy: -73.341063
where:
bonds (distance) C4'-P energy: -15.053
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -19.584
flat angles P-C4'-P energy: -8.341
tors. eta vs tors. theta energy: -12.389
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: 249
Temperature: 1.028571
Total energy: -213.783657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.783657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.122448 (E_RNA)
where:
Base-Base interactions energy: -133.034
where: short stacking energy: -54.791
Base-Backbone interact. energy: -0.322
local terms energy: -80.766501
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -19.865
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -11.497
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: 4, replica: 4
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -206.353927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.353927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.572447 (E_RNA)
where:
Base-Base interactions energy: -136.575
where: short stacking energy: -51.884
Base-Backbone interact. energy: -0.975
local terms energy: -69.023119
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -9.474
tors. eta vs tors. theta energy: -14.136
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -189.082708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.082708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.219797 (E_RNA)
where:
Base-Base interactions energy: -126.750
where: short stacking energy: -43.461
Base-Backbone interact. energy: -0.433
local terms energy: -62.037046
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -12.977
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -8.149
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: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -190.504004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.336676 (E_RNA)
where:
Base-Base interactions energy: -132.850
where: short stacking energy: -53.586
Base-Backbone interact. energy: 0.180
local terms energy: -58.666239
where:
bonds (distance) C4'-P energy: -9.361
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -13.524
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -9.477
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -165.469950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.469950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.637583 (E_RNA)
where:
Base-Base interactions energy: -99.466
where: short stacking energy: -29.020
Base-Backbone interact. energy: -0.625
local terms energy: -66.766206
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -10.474
flat angles P-C4'-P energy: -10.767
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: 1.168 (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: 249
Temperature: 1.350000
Total energy: -122.463092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.463092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.466835 (E_RNA)
where:
Base-Base interactions energy: -79.224
where: short stacking energy: -27.422
Base-Backbone interact. energy: -0.567
local terms energy: -47.675789
where:
bonds (distance) C4'-P energy: -12.405
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -9.933
flat angles P-C4'-P energy: -5.845
tors. eta vs tors. theta energy: -1.877
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -268.128281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.128281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.374416 (E_RNA)
where:
Base-Base interactions energy: -178.263
where: short stacking energy: -84.500
Base-Backbone interact. energy: -0.000
local terms energy: -90.111392
where:
bonds (distance) C4'-P energy: -16.054
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -18.428
flat angles P-C4'-P energy: -11.938
tors. eta vs tors. theta energy: -25.359
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -225.371792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.371792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.658642 (E_RNA)
where:
Base-Base interactions energy: -145.635
where: short stacking energy: -58.416
Base-Backbone interact. energy: -0.009
local terms energy: -80.014824
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -18.889
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -10.138
tors. eta vs tors. theta energy: -15.051
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -208.704120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.001671 (E_RNA)
where:
Base-Base interactions energy: -138.871
where: short stacking energy: -49.526
Base-Backbone interact. energy: -0.865
local terms energy: -69.265626
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -13.985
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -11.777
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -217.282944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.528587 (E_RNA)
where:
Base-Base interactions energy: -151.810
where: short stacking energy: -64.417
Base-Backbone interact. energy: -0.331
local terms energy: -65.387677
where:
bonds (distance) C4'-P energy: -10.559
bonds (distance) P-C4' energy: -14.778
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -186.036541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.036541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.363027 (E_RNA)
where:
Base-Base interactions energy: -125.084
where: short stacking energy: -47.431
Base-Backbone interact. energy: -0.310
local terms energy: -61.151412
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -6.915
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -12.047
tors. eta vs tors. theta energy: -10.830
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -186.985664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.985664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.257904 (E_RNA)
where:
Base-Base interactions energy: -119.140
where: short stacking energy: -47.025
Base-Backbone interact. energy: -0.383
local terms energy: -67.735061
where:
bonds (distance) C4'-P energy: -14.571
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -13.663
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -10.363
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: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -146.953148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.953148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.581567 (E_RNA)
where:
Base-Base interactions energy: -94.726
where: short stacking energy: -39.955
Base-Backbone interact. energy: -0.612
local terms energy: -58.243007
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -14.291
flat angles C4'-P-C4' energy: -10.138
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -8.151
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -135.604143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.604143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.678576 (E_RNA)
where:
Base-Base interactions energy: -90.099
where: short stacking energy: -23.773
Base-Backbone interact. energy: -0.736
local terms energy: -47.799636
where:
bonds (distance) C4'-P energy: -9.322
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -11.638
flat angles P-C4'-P energy: -4.999
tors. eta vs tors. theta energy: -1.296
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -264.470251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.796087 (E_RNA)
where:
Base-Base interactions energy: -174.639
where: short stacking energy: -82.742
Base-Backbone interact. energy: -0.000
local terms energy: -90.157061
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -16.683
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -25.299
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: 2, replica: 5
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -238.283463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.283463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.408053 (E_RNA)
where:
Base-Base interactions energy: -158.122
where: short stacking energy: -71.962
Base-Backbone interact. energy: -0.034
local terms energy: -80.252192
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -15.681
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -18.163
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: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -205.585524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.836848 (E_RNA)
where:
Base-Base interactions energy: -132.612
where: short stacking energy: -47.381
Base-Backbone interact. energy: -0.522
local terms energy: -72.703053
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -11.630
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: 7
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -207.970815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.970815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.067577 (E_RNA)
where:
Base-Base interactions energy: -136.904
where: short stacking energy: -60.376
Base-Backbone interact. energy: -0.612
local terms energy: -70.552023
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -12.336
flat angles C4'-P-C4' energy: -16.738
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -18.888
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: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -190.983939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.983939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.086387 (E_RNA)
where:
Base-Base interactions energy: -121.015
where: short stacking energy: -45.193
Base-Backbone interact. energy: -0.380
local terms energy: -69.937847
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -16.967
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -11.480
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -191.171473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.776064 (E_RNA)
where:
Base-Base interactions energy: -131.753
where: short stacking energy: -52.692
Base-Backbone interact. energy: -0.115
local terms energy: -59.908426
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -14.226
flat angles C4'-P-C4' energy: -13.447
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -12.983
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -143.677496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.677496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.830593 (E_RNA)
where:
Base-Base interactions energy: -97.520
where: short stacking energy: -39.933
Base-Backbone interact. energy: -0.553
local terms energy: -54.757583
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -9.419
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -3.415
Dist. restrs. and SS energy: 9.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -126.308422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.879805 (E_RNA)
where:
Base-Base interactions energy: -78.740
where: short stacking energy: -31.540
Base-Backbone interact. energy: 0.072
local terms energy: -56.099190
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -14.442
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -4.258
tors. eta vs tors. theta energy: -4.412
Dist. restrs. and SS energy: 5.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -261.001488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.001488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.125043 (E_RNA)
where:
Base-Base interactions energy: -170.795
where: short stacking energy: -80.113
Base-Backbone interact. energy: -0.002
local terms energy: -90.327608
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -17.126
flat angles P-C4'-P energy: -13.725
tors. eta vs tors. theta energy: -23.947
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -222.061883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.061883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.447191 (E_RNA)
where:
Base-Base interactions energy: -149.122
where: short stacking energy: -61.129
Base-Backbone interact. energy: -0.070
local terms energy: -73.255022
where:
bonds (distance) C4'-P energy: -11.248
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -18.702
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -224.317153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.555462 (E_RNA)
where:
Base-Base interactions energy: -146.025
where: short stacking energy: -66.123
Base-Backbone interact. energy: -0.496
local terms energy: -78.034798
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -18.055
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: 4
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -200.188682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.188682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.350233 (E_RNA)
where:
Base-Base interactions energy: -136.896
where: short stacking energy: -40.268
Base-Backbone interact. energy: -0.882
local terms energy: -62.572109
where:
bonds (distance) C4'-P energy: -16.890
bonds (distance) P-C4' energy: -12.402
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: -11.128
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: 8
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -197.556654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.556654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.093242 (E_RNA)
where:
Base-Base interactions energy: -129.111
where: short stacking energy: -49.624
Base-Backbone interact. energy: 0.835
local terms energy: -69.816881
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -11.149
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -15.139
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: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -184.410817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.143329 (E_RNA)
where:
Base-Base interactions energy: -124.581
where: short stacking energy: -42.633
Base-Backbone interact. energy: -0.103
local terms energy: -60.459093
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -13.604
flat angles C4'-P-C4' energy: -14.658
flat angles P-C4'-P energy: -8.290
tors. eta vs tors. theta energy: -5.547
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: 2
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -153.537346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.537346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.763122 (E_RNA)
where:
Base-Base interactions energy: -109.508
where: short stacking energy: -38.036
Base-Backbone interact. energy: -1.003
local terms energy: -56.507849
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -11.119
flat angles P-C4'-P energy: -8.871
tors. eta vs tors. theta energy: -8.219
Dist. restrs. and SS energy: 12.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -127.882483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.882483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.479514 (E_RNA)
where:
Base-Base interactions energy: -85.044
where: short stacking energy: -30.571
Base-Backbone interact. energy: -0.473
local terms energy: -46.962149
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -9.129
flat angles P-C4'-P energy: -6.157
tors. eta vs tors. theta energy: -1.612
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -260.786009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.121975 (E_RNA)
where:
Base-Base interactions energy: -175.934
where: short stacking energy: -79.656
Base-Backbone interact. energy: -0.000
local terms energy: -85.187977
where:
bonds (distance) C4'-P energy: -12.224
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -24.612
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: 5
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -225.876310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.085950 (E_RNA)
where:
Base-Base interactions energy: -149.684
where: short stacking energy: -64.438
Base-Backbone interact. energy: 0.282
local terms energy: -76.854108
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -14.081
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -18.099
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -214.045315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.642541 (E_RNA)
where:
Base-Base interactions energy: -143.215
where: short stacking energy: -61.223
Base-Backbone interact. energy: -0.130
local terms energy: -71.296847
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -16.292
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -10.078
tors. eta vs tors. theta energy: -17.096
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -217.653993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.978116 (E_RNA)
where:
Base-Base interactions energy: -141.504
where: short stacking energy: -68.241
Base-Backbone interact. energy: -0.133
local terms energy: -76.340707
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -17.422
flat angles P-C4'-P energy: -9.146
tors. eta vs tors. theta energy: -17.469
Dist. restrs. and SS energy: 0.324 (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: 4
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -199.651687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.651687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.927081 (E_RNA)
where:
Base-Base interactions energy: -140.596
where: short stacking energy: -48.905
Base-Backbone interact. energy: -1.092
local terms energy: -58.239077
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -7.300
flat angles P-C4'-P energy: -8.235
tors. eta vs tors. theta energy: -11.811
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: 1
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -177.966721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.713391 (E_RNA)
where:
Base-Base interactions energy: -120.064
where: short stacking energy: -39.447
Base-Backbone interact. energy: -0.101
local terms energy: -58.547877
where:
bonds (distance) C4'-P energy: -12.271
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -9.229
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -13.096
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: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -155.525290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.619955 (E_RNA)
where:
Base-Base interactions energy: -114.688
where: short stacking energy: -40.415
Base-Backbone interact. energy: -1.179
local terms energy: -44.753224
where:
bonds (distance) C4'-P energy: -8.639
bonds (distance) P-C4' energy: -12.412
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -2.497
tors. eta vs tors. theta energy: -9.585
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -120.931102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.421390 (E_RNA)
where:
Base-Base interactions energy: -80.900
where: short stacking energy: -29.263
Base-Backbone interact. energy: -1.583
local terms energy: -44.938123
where:
bonds (distance) C4'-P energy: -13.639
bonds (distance) P-C4' energy: -11.474
flat angles C4'-P-C4' energy: -12.610
flat angles P-C4'-P energy: -4.581
tors. eta vs tors. theta energy: -2.634
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -252.377539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.377539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.610879 (E_RNA)
where:
Base-Base interactions energy: -170.550
where: short stacking energy: -78.851
Base-Backbone interact. energy: 0.003
local terms energy: -82.064372
where:
bonds (distance) C4'-P energy: -11.996
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -17.295
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -25.478
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -233.307237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.307237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.646149 (E_RNA)
where:
Base-Base interactions energy: -160.793
where: short stacking energy: -73.710
Base-Backbone interact. energy: -0.040
local terms energy: -72.812985
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -15.548
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -17.883
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: 8
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -214.105087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.105087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.292442 (E_RNA)
where:
Base-Base interactions energy: -140.004
where: short stacking energy: -54.860
Base-Backbone interact. energy: -0.968
local terms energy: -73.320480
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -17.249
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -218.389526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.422683 (E_RNA)
where:
Base-Base interactions energy: -143.814
where: short stacking energy: -58.174
Base-Backbone interact. energy: -0.556
local terms energy: -74.052562
where:
bonds (distance) C4'-P energy: -17.122
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -18.333
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: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -199.346074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.346074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.635023 (E_RNA)
where:
Base-Base interactions energy: -140.902
where: short stacking energy: -56.932
Base-Backbone interact. energy: 0.525
local terms energy: -59.258053
where:
bonds (distance) C4'-P energy: -6.491
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -11.001
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -12.097
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: 6, replica: 4
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -196.297397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.297397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.152539 (E_RNA)
where:
Base-Base interactions energy: -124.681
where: short stacking energy: -50.222
Base-Backbone interact. energy: 1.890
local terms energy: -74.361462
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -15.001
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -139.456961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.456961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.775094 (E_RNA)
where:
Base-Base interactions energy: -92.875
where: short stacking energy: -46.280
Base-Backbone interact. energy: -0.625
local terms energy: -51.275350
where:
bonds (distance) C4'-P energy: -9.718
bonds (distance) P-C4' energy: -7.493
flat angles C4'-P-C4' energy: -13.249
flat angles P-C4'-P energy: -13.283
tors. eta vs tors. theta energy: -7.532
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -152.377795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.377795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.161651 (E_RNA)
where:
Base-Base interactions energy: -99.299
where: short stacking energy: -32.936
Base-Backbone interact. energy: -1.118
local terms energy: -53.744874
where:
bonds (distance) C4'-P energy: -11.991
bonds (distance) P-C4' energy: -12.947
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -9.496
tors. eta vs tors. theta energy: -5.514
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -260.341098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.399359 (E_RNA)
where:
Base-Base interactions energy: -178.311
where: short stacking energy: -83.802
Base-Backbone interact. energy: -0.014
local terms energy: -82.073864
where:
bonds (distance) C4'-P energy: -13.898
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -16.921
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -27.067
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: 5
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -231.799433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.799433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.996835 (E_RNA)
where:
Base-Base interactions energy: -157.851
where: short stacking energy: -71.093
Base-Backbone interact. energy: -0.065
local terms energy: -74.080797
where:
bonds (distance) C4'-P energy: -12.502
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -10.126
tors. eta vs tors. theta energy: -17.284
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: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -211.942668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.942668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.226048 (E_RNA)
where:
Base-Base interactions energy: -143.646
where: short stacking energy: -58.094
Base-Backbone interact. energy: 0.619
local terms energy: -69.731447
where:
bonds (distance) C4'-P energy: -12.616
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -18.836
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -13.341
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -199.691681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.691681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.369099 (E_RNA)
where:
Base-Base interactions energy: -128.040
where: short stacking energy: -56.012
Base-Backbone interact. energy: -0.812
local terms energy: -71.517523
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -14.124
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -184.016355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.016355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.566511 (E_RNA)
where:
Base-Base interactions energy: -126.291
where: short stacking energy: -45.633
Base-Backbone interact. energy: -0.019
local terms energy: -58.256829
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -14.934
flat angles C4'-P-C4' energy: -8.644
flat angles P-C4'-P energy: -11.020
tors. eta vs tors. theta energy: -10.985
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -192.395575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.395575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.790378 (E_RNA)
where:
Base-Base interactions energy: -129.139
where: short stacking energy: -48.537
Base-Backbone interact. energy: -1.275
local terms energy: -62.377257
where:
bonds (distance) C4'-P energy: -7.019
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -13.906
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -13.977
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -144.701605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.701605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.198386 (E_RNA)
where:
Base-Base interactions energy: -86.453
where: short stacking energy: -29.736
Base-Backbone interact. energy: -0.596
local terms energy: -64.148867
where:
bonds (distance) C4'-P energy: -16.992
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -13.620
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -8.447
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -141.552925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.552925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.177659 (E_RNA)
where:
Base-Base interactions energy: -91.285
where: short stacking energy: -37.813
Base-Backbone interact. energy: -0.586
local terms energy: -52.322024
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -14.442
flat angles C4'-P-C4' energy: -8.380
flat angles P-C4'-P energy: -6.491
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -272.173541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.173541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.434026 (E_RNA)
where:
Base-Base interactions energy: -183.731
where: short stacking energy: -88.060
Base-Backbone interact. energy: -0.000
local terms energy: -88.702665
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -18.122
flat angles P-C4'-P energy: -12.265
tors. eta vs tors. theta energy: -26.629
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: 2, replica: 5
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -228.535365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.535365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.643837 (E_RNA)
where:
Base-Base interactions energy: -152.738
where: short stacking energy: -66.829
Base-Backbone interact. energy: -0.030
local terms energy: -76.342878
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -16.670
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -224.703361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.974602 (E_RNA)
where:
Base-Base interactions energy: -146.827
where: short stacking energy: -59.240
Base-Backbone interact. energy: -0.343
local terms energy: -77.804264
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -16.228
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -15.352
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: 7
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -210.003152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.003152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.355281 (E_RNA)
where:
Base-Base interactions energy: -139.676
where: short stacking energy: -55.464
Base-Backbone interact. energy: -0.699
local terms energy: -69.979737
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -14.589
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: 5, replica: 4
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -196.301578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.301578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.923676 (E_RNA)
where:
Base-Base interactions energy: -131.927
where: short stacking energy: -52.655
Base-Backbone interact. energy: -0.925
local terms energy: -64.071437
where:
bonds (distance) C4'-P energy: -13.865
bonds (distance) P-C4' energy: -12.301
flat angles C4'-P-C4' energy: -15.308
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -10.076
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: 6, replica: 1
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -195.121635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.121635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.892741 (E_RNA)
where:
Base-Base interactions energy: -136.429
where: short stacking energy: -59.952
Base-Backbone interact. energy: 0.577
local terms energy: -60.350651
where:
bonds (distance) C4'-P energy: -11.946
bonds (distance) P-C4' energy: -15.333
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -11.599
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -142.324830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.324830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.014610 (E_RNA)
where:
Base-Base interactions energy: -94.706
where: short stacking energy: -32.182
Base-Backbone interact. energy: -0.627
local terms energy: -55.590974
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -7.544
flat angles P-C4'-P energy: -8.083
tors. eta vs tors. theta energy: -7.071
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.909 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -133.191158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.191158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.399842 (E_RNA)
where:
Base-Base interactions energy: -79.785
where: short stacking energy: -25.637
Base-Backbone interact. energy: -0.645
local terms energy: -58.186494
where:
bonds (distance) C4'-P energy: -12.942
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -8.093
tors. eta vs tors. theta energy: -6.535
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -265.464636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.634054 (E_RNA)
where:
Base-Base interactions energy: -175.809
where: short stacking energy: -84.290
Base-Backbone interact. energy: -0.003
local terms energy: -89.822336
where:
bonds (distance) C4'-P energy: -12.612
bonds (distance) P-C4' energy: -13.943
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: -28.217
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: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -224.350930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.562176 (E_RNA)
where:
Base-Base interactions energy: -149.476
where: short stacking energy: -62.426
Base-Backbone interact. energy: -0.574
local terms energy: -74.511507
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -15.406
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -15.572
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: 3, replica: 5
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -226.956377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.956377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.517300 (E_RNA)
where:
Base-Base interactions energy: -144.296
where: short stacking energy: -63.719
Base-Backbone interact. energy: 0.052
local terms energy: -84.585142
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -19.604
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -207.246920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.448574 (E_RNA)
where:
Base-Base interactions energy: -134.047
where: short stacking energy: -48.883
Base-Backbone interact. energy: -0.861
local terms energy: -72.539868
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -14.191
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -12.657
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -189.496219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.496219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.954667 (E_RNA)
where:
Base-Base interactions energy: -127.948
where: short stacking energy: -47.974
Base-Backbone interact. energy: -0.607
local terms energy: -61.400057
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -8.744
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -186.964192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.964192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.300244 (E_RNA)
where:
Base-Base interactions energy: -125.900
where: short stacking energy: -50.391
Base-Backbone interact. energy: -0.304
local terms energy: -61.676444
where:
bonds (distance) C4'-P energy: -9.578
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -11.794
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -17.161
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -153.134717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.093675 (E_RNA)
where:
Base-Base interactions energy: -106.164
where: short stacking energy: -38.430
Base-Backbone interact. energy: -0.539
local terms energy: -47.390994
where:
bonds (distance) C4'-P energy: -11.068
bonds (distance) P-C4' energy: -10.638
flat angles C4'-P-C4' energy: -11.582
flat angles P-C4'-P energy: -5.034
tors. eta vs tors. theta energy: -9.070
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -128.837120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.564164 (E_RNA)
where:
Base-Base interactions energy: -79.535
where: short stacking energy: -32.415
Base-Backbone interact. energy: -0.159
local terms energy: -56.870008
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -4.338
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -9.069
Dist. restrs. and SS energy: 7.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -253.319038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.408272 (E_RNA)
where:
Base-Base interactions energy: -168.529
where: short stacking energy: -76.350
Base-Backbone interact. energy: -0.008
local terms energy: -85.870585
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -9.942
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -25.439
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -218.817911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.968051 (E_RNA)
where:
Base-Base interactions energy: -136.396
where: short stacking energy: -53.743
Base-Backbone interact. energy: -0.689
local terms energy: -81.883028
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -17.794
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -14.425
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: 3, replica: 5
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -218.887577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.887577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.312443 (E_RNA)
where:
Base-Base interactions energy: -144.083
where: short stacking energy: -63.577
Base-Backbone interact. energy: 1.022
local terms energy: -77.117278
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -16.180
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -19.822
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -194.533008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.533008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.227883 (E_RNA)
where:
Base-Base interactions energy: -124.377
where: short stacking energy: -38.428
Base-Backbone interact. energy: 2.617
local terms energy: -73.467290
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -11.745
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: 5, replica: 1
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -180.303640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.303640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.596473 (E_RNA)
where:
Base-Base interactions energy: -123.235
where: short stacking energy: -53.341
Base-Backbone interact. energy: -0.623
local terms energy: -63.826799
where:
bonds (distance) C4'-P energy: -12.753
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -13.705
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -13.348
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -182.297326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.297326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.716300 (E_RNA)
where:
Base-Base interactions energy: -123.999
where: short stacking energy: -51.105
Base-Backbone interact. energy: -0.348
local terms energy: -59.443254
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -11.184
flat angles P-C4'-P energy: -6.862
tors. eta vs tors. theta energy: -10.567
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -158.280126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.280126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.925107 (E_RNA)
where:
Base-Base interactions energy: -100.168
where: short stacking energy: -36.224
Base-Backbone interact. energy: -0.664
local terms energy: -59.153478
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -8.049
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -10.620
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -120.731114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.731114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.251394 (E_RNA)
where:
Base-Base interactions energy: -81.662
where: short stacking energy: -31.316
Base-Backbone interact. energy: -0.591
local terms energy: -42.998383
where:
bonds (distance) C4'-P energy: -11.345
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: 1.761
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -4.553
Dist. restrs. and SS energy: 4.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -259.408296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.408296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.560082 (E_RNA)
where:
Base-Base interactions energy: -170.521
where: short stacking energy: -77.905
Base-Backbone interact. energy: -0.002
local terms energy: -89.036489
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -26.411
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: 2, replica: 5
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -229.331610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.331610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.797257 (E_RNA)
where:
Base-Base interactions energy: -147.081
where: short stacking energy: -64.528
Base-Backbone interact. energy: -0.094
local terms energy: -83.718961
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -11.019
tors. eta vs tors. theta energy: -16.970
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -224.407337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.407337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.493374 (E_RNA)
where:
Base-Base interactions energy: -149.419
where: short stacking energy: -64.325
Base-Backbone interact. energy: -0.614
local terms energy: -74.460530
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -15.048
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -190.066174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.314466 (E_RNA)
where:
Base-Base interactions energy: -118.646
where: short stacking energy: -38.780
Base-Backbone interact. energy: 0.761
local terms energy: -72.429192
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -9.281
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: 1
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -195.527790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.347977 (E_RNA)
where:
Base-Base interactions energy: -135.282
where: short stacking energy: -56.584
Base-Backbone interact. energy: -0.177
local terms energy: -61.190986
where:
bonds (distance) C4'-P energy: -10.764
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -13.598
tors. eta vs tors. theta energy: -9.828
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -176.688184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.688184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.820622 (E_RNA)
where:
Base-Base interactions energy: -112.118
where: short stacking energy: -40.811
Base-Backbone interact. energy: -0.249
local terms energy: -66.508320
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -15.878
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -10.537
Dist. restrs. and SS energy: 2.132 (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: 259
Temperature: 1.285714
Total energy: -164.761374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.919796 (E_RNA)
where:
Base-Base interactions energy: -105.418
where: short stacking energy: -47.193
Base-Backbone interact. energy: -0.402
local terms energy: -63.100557
where:
bonds (distance) C4'-P energy: -15.540
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -12.915
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: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -118.098669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.098669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.722267 (E_RNA)
where:
Base-Base interactions energy: -81.946
where: short stacking energy: -25.635
Base-Backbone interact. energy: -0.598
local terms energy: -42.178891
where:
bonds (distance) C4'-P energy: -9.393
bonds (distance) P-C4' energy: -16.512
flat angles C4'-P-C4' energy: -10.818
flat angles P-C4'-P energy: 0.557
tors. eta vs tors. theta energy: -6.013
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -254.902747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.902747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.138137 (E_RNA)
where:
Base-Base interactions energy: -171.469
where: short stacking energy: -77.750
Base-Backbone interact. energy: -0.001
local terms energy: -83.669026
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -9.449
flat angles C4'-P-C4' energy: -18.836
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -27.726
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: 5
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -214.443137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.443137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.786474 (E_RNA)
where:
Base-Base interactions energy: -147.372
where: short stacking energy: -66.032
Base-Backbone interact. energy: -0.242
local terms energy: -68.019807
where:
bonds (distance) C4'-P energy: -12.605
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -8.794
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -18.592
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -218.184141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.184141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.327344 (E_RNA)
where:
Base-Base interactions energy: -141.789
where: short stacking energy: -60.093
Base-Backbone interact. energy: -0.570
local terms energy: -75.967986
where:
bonds (distance) C4'-P energy: -14.090
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -16.512
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -13.450
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -207.486054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.486054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.812240 (E_RNA)
where:
Base-Base interactions energy: -139.279
where: short stacking energy: -49.252
Base-Backbone interact. energy: -0.460
local terms energy: -68.525889
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -11.971
flat angles C4'-P-C4' energy: -19.323
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -11.468
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -197.563685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.563685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.314479 (E_RNA)
where:
Base-Base interactions energy: -131.715
where: short stacking energy: -48.241
Base-Backbone interact. energy: -0.452
local terms energy: -66.147916
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -11.327
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -12.833
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -187.430147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.164812 (E_RNA)
where:
Base-Base interactions energy: -127.927
where: short stacking energy: -50.684
Base-Backbone interact. energy: -0.354
local terms energy: -60.884233
where:
bonds (distance) C4'-P energy: -12.655
bonds (distance) P-C4' energy: -14.275
flat angles C4'-P-C4' energy: -14.991
flat angles P-C4'-P energy: -5.935
tors. eta vs tors. theta energy: -13.029
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -143.390348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.390348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.295271 (E_RNA)
where:
Base-Base interactions energy: -90.462
where: short stacking energy: -30.810
Base-Backbone interact. energy: -0.953
local terms energy: -58.881187
where:
bonds (distance) C4'-P energy: -18.901
bonds (distance) P-C4' energy: -14.797
flat angles C4'-P-C4' energy: -8.496
flat angles P-C4'-P energy: -13.324
tors. eta vs tors. theta energy: -3.363
Dist. restrs. and SS energy: 6.905 (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: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -113.635612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.187819 (E_RNA)
where:
Base-Base interactions energy: -76.809
where: short stacking energy: -23.017
Base-Backbone interact. energy: -0.690
local terms energy: -41.689534
where:
bonds (distance) C4'-P energy: -11.714
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -7.515
flat angles P-C4'-P energy: -7.444
tors. eta vs tors. theta energy: 0.734
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -271.470081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.530952 (E_RNA)
where:
Base-Base interactions energy: -178.757
where: short stacking energy: -82.606
Base-Backbone interact. energy: -0.000
local terms energy: -92.773371
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -27.042
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: 8
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -228.480374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.640066 (E_RNA)
where:
Base-Base interactions energy: -154.531
where: short stacking energy: -67.619
Base-Backbone interact. energy: -0.285
local terms energy: -73.823930
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -17.602
flat angles C4'-P-C4' energy: -16.776
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -15.234
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: 5
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -223.729934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.729934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.757556 (E_RNA)
where:
Base-Base interactions energy: -145.649
where: short stacking energy: -57.848
Base-Backbone interact. energy: -0.085
local terms energy: -80.114170
where:
bonds (distance) C4'-P energy: -17.254
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -14.340
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -208.413786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.413786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.694550 (E_RNA)
where:
Base-Base interactions energy: -136.052
where: short stacking energy: -51.581
Base-Backbone interact. energy: -0.439
local terms energy: -73.674781
where:
bonds (distance) C4'-P energy: -18.722
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -15.059
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -11.188
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -202.936775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.170500 (E_RNA)
where:
Base-Base interactions energy: -129.514
where: short stacking energy: -48.147
Base-Backbone interact. energy: -0.429
local terms energy: -74.597897
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -15.521
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 0.234 (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: 2
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -176.199660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.227788 (E_RNA)
where:
Base-Base interactions energy: -111.514
where: short stacking energy: -41.971
Base-Backbone interact. energy: -0.769
local terms energy: -67.248004
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -16.573
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -11.337
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -160.946701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.946701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.844885 (E_RNA)
where:
Base-Base interactions energy: -106.064
where: short stacking energy: -27.933
Base-Backbone interact. energy: -0.508
local terms energy: -56.273001
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -11.968
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -3.398
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -103.348137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.348137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.652822 (E_RNA)
where:
Base-Base interactions energy: -59.257
where: short stacking energy: -22.622
Base-Backbone interact. energy: -1.285
local terms energy: -53.110257
where:
bonds (distance) C4'-P energy: -11.595
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -6.088
tors. eta vs tors. theta energy: -2.384
Dist. restrs. and SS energy: 10.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -271.893285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.893285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.962046 (E_RNA)
where:
Base-Base interactions energy: -180.974
where: short stacking energy: -87.135
Base-Backbone interact. energy: -0.001
local terms energy: -90.987707
where:
bonds (distance) C4'-P energy: -18.662
bonds (distance) P-C4' energy: -10.816
flat angles C4'-P-C4' energy: -18.515
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -27.963
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -221.503514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.503514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.561258 (E_RNA)
where:
Base-Base interactions energy: -147.212
where: short stacking energy: -61.210
Base-Backbone interact. energy: -0.323
local terms energy: -74.026847
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -13.592
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -12.715
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: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -226.862724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.964403 (E_RNA)
where:
Base-Base interactions energy: -151.894
where: short stacking energy: -66.801
Base-Backbone interact. energy: -0.034
local terms energy: -75.036080
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -13.548
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -15.287
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: 262
Temperature: 1.092857
Total energy: -206.901867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.881698 (E_RNA)
where:
Base-Base interactions energy: -136.279
where: short stacking energy: -55.370
Base-Backbone interact. energy: -0.680
local terms energy: -74.064514
where:
bonds (distance) C4'-P energy: -10.981
bonds (distance) P-C4' energy: -15.079
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -16.452
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -203.225739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.421021 (E_RNA)
where:
Base-Base interactions energy: -139.379
where: short stacking energy: -47.739
Base-Backbone interact. energy: -0.526
local terms energy: -64.252369
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -13.981
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -10.722
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -170.732269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.331896 (E_RNA)
where:
Base-Base interactions energy: -112.584
where: short stacking energy: -40.905
Base-Backbone interact. energy: -0.376
local terms energy: -58.371305
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -13.564
flat angles P-C4'-P energy: -2.313
tors. eta vs tors. theta energy: -11.498
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: 7, replica: 7
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -180.138493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.138493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.812749 (E_RNA)
where:
Base-Base interactions energy: -121.082
where: short stacking energy: -39.206
Base-Backbone interact. energy: -0.254
local terms energy: -59.832300
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -13.332
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -3.601
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -93.093381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.093381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.768240 (E_RNA)
where:
Base-Base interactions energy: -65.131
where: short stacking energy: -29.124
Base-Backbone interact. energy: -0.430
local terms energy: -40.207229
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -9.141
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: 3.100
Dist. restrs. and SS energy: 12.675 (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: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -268.812669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.915448 (E_RNA)
where:
Base-Base interactions energy: -180.811
where: short stacking energy: -82.721
Base-Backbone interact. energy: -0.001
local terms energy: -88.102875
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -27.225
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: 8
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -218.823408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.940542 (E_RNA)
where:
Base-Base interactions energy: -143.417
where: short stacking energy: -59.330
Base-Backbone interact. energy: -0.504
local terms energy: -75.020196
where:
bonds (distance) C4'-P energy: -13.651
bonds (distance) P-C4' energy: -15.061
flat angles C4'-P-C4' energy: -18.214
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -13.615
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: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -227.865906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.958825 (E_RNA)
where:
Base-Base interactions energy: -149.833
where: short stacking energy: -64.205
Base-Backbone interact. energy: -0.109
local terms energy: -78.017184
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -205.357131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.629501 (E_RNA)
where:
Base-Base interactions energy: -134.778
where: short stacking energy: -58.209
Base-Backbone interact. energy: -0.203
local terms energy: -74.824476
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -16.484
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.176 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -195.356553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.356553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.469805 (E_RNA)
where:
Base-Base interactions energy: -129.687
where: short stacking energy: -44.331
Base-Backbone interact. energy: 1.072
local terms energy: -68.204209
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -16.016
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -12.452
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -168.397704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.218688 (E_RNA)
where:
Base-Base interactions energy: -103.914
where: short stacking energy: -31.332
Base-Backbone interact. energy: -0.015
local terms energy: -67.289675
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -16.361
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -2.861
Dist. restrs. and SS energy: 2.821 (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: 2
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -178.356619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.356619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.002175 (E_RNA)
where:
Base-Base interactions energy: -118.985
where: short stacking energy: -37.228
Base-Backbone interact. energy: 0.030
local terms energy: -60.046609
where:
bonds (distance) C4'-P energy: -10.472
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -9.299
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -94.005122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.005122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.671658 (E_RNA)
where:
Base-Base interactions energy: -48.826
where: short stacking energy: -20.818
Base-Backbone interact. energy: -0.095
local terms energy: -54.750981
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -11.006
flat angles P-C4'-P energy: -8.215
tors. eta vs tors. theta energy: -3.568
Dist. restrs. and SS energy: 9.667 (S_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: 264
Temperature: 0.900000
Total energy: -279.716411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.716411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.839814 (E_RNA)
where:
Base-Base interactions energy: -184.644
where: short stacking energy: -88.281
Base-Backbone interact. energy: -0.001
local terms energy: -95.194862
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -226.488609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.488609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.978854 (E_RNA)
where:
Base-Base interactions energy: -147.004
where: short stacking energy: -64.179
Base-Backbone interact. energy: -0.094
local terms energy: -79.880706
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -17.216
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -218.793304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.793304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.677366 (E_RNA)
where:
Base-Base interactions energy: -145.002
where: short stacking energy: -59.716
Base-Backbone interact. energy: 0.634
local terms energy: -75.309426
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -15.074
flat angles P-C4'-P energy: -7.012
tors. eta vs tors. theta energy: -14.975
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -197.278312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.278312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.774676 (E_RNA)
where:
Base-Base interactions energy: -131.390
where: short stacking energy: -52.555
Base-Backbone interact. energy: 1.531
local terms energy: -70.140712
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -11.433
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -186.980191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.980191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.272974 (E_RNA)
where:
Base-Base interactions energy: -123.524
where: short stacking energy: -42.078
Base-Backbone interact. energy: -0.442
local terms energy: -64.563657
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -4.265
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -184.075609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.075609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.332287 (E_RNA)
where:
Base-Base interactions energy: -133.841
where: short stacking energy: -51.626
Base-Backbone interact. energy: 2.134
local terms energy: -53.471475
where:
bonds (distance) C4'-P energy: -10.820
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -7.031
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -173.378253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.378253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.766205 (E_RNA)
where:
Base-Base interactions energy: -111.239
where: short stacking energy: -34.435
Base-Backbone interact. energy: -0.542
local terms energy: -62.116167
where:
bonds (distance) C4'-P energy: -9.822
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -15.551
flat angles P-C4'-P energy: -4.177
tors. eta vs tors. theta energy: -14.268
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -87.634335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.634335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.429332 (E_RNA)
where:
Base-Base interactions energy: -54.352
where: short stacking energy: -8.622
Base-Backbone interact. energy: -0.048
local terms energy: -45.029537
where:
bonds (distance) C4'-P energy: -7.413
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -11.723
flat angles P-C4'-P energy: -11.096
tors. eta vs tors. theta energy: 0.763
Dist. restrs. and SS energy: 11.795 (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: 3
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -276.547096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.547096 (E_RNA)
where:
Base-Base interactions energy: -182.738
where: short stacking energy: -88.853
Base-Backbone interact. energy: -0.001
local terms energy: -93.808873
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -26.508
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: 5
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -222.307240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.307240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.616508 (E_RNA)
where:
Base-Base interactions energy: -144.739
where: short stacking energy: -57.221
Base-Backbone interact. energy: 1.516
local terms energy: -79.393033
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -17.940
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -215.329346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.329346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.928071 (E_RNA)
where:
Base-Base interactions energy: -138.156
where: short stacking energy: -55.936
Base-Backbone interact. energy: 3.379
local terms energy: -81.151475
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -8.537
tors. eta vs tors. theta energy: -16.758
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -210.835522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.835522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.304157 (E_RNA)
where:
Base-Base interactions energy: -136.820
where: short stacking energy: -61.176
Base-Backbone interact. energy: -0.466
local terms energy: -74.017681
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -15.896
flat angles C4'-P-C4' energy: -10.499
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -17.177
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: 265
Temperature: 1.157143
Total energy: -195.269294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.269294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.607888 (E_RNA)
where:
Base-Base interactions energy: -138.213
where: short stacking energy: -55.148
Base-Backbone interact. energy: -0.238
local terms energy: -58.157337
where:
bonds (distance) C4'-P energy: -14.262
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -6.194
tors. eta vs tors. theta energy: -6.317
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -187.840745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.840745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.304282 (E_RNA)
where:
Base-Base interactions energy: -128.078
where: short stacking energy: -46.281
Base-Backbone interact. energy: -0.339
local terms energy: -59.886833
where:
bonds (distance) C4'-P energy: -11.659
bonds (distance) P-C4' energy: -13.516
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -7.779
tors. eta vs tors. theta energy: -11.739
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: 7, replica: 2
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -170.724131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.285860 (E_RNA)
where:
Base-Base interactions energy: -113.744
where: short stacking energy: -45.597
Base-Backbone interact. energy: -0.476
local terms energy: -59.611131
where:
bonds (distance) C4'-P energy: -8.875
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -11.682
flat angles P-C4'-P energy: -4.275
tors. eta vs tors. theta energy: -15.111
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -81.241579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.650845 (E_RNA)
where:
Base-Base interactions energy: -62.238
where: short stacking energy: -28.930
Base-Backbone interact. energy: 0.313
local terms energy: -34.725587
where:
bonds (distance) C4'-P energy: -9.833
bonds (distance) P-C4' energy: -12.686
flat angles C4'-P-C4' energy: -5.053
flat angles P-C4'-P energy: -4.044
tors. eta vs tors. theta energy: -3.109
Dist. restrs. and SS energy: 15.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -279.779764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.779764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.855753 (E_RNA)
where:
Base-Base interactions energy: -186.484
where: short stacking energy: -91.222
Base-Backbone interact. energy: -0.000
local terms energy: -93.371435
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -15.101
tors. eta vs tors. theta energy: -26.432
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: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -212.350030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.350030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.641431 (E_RNA)
where:
Base-Base interactions energy: -142.807
where: short stacking energy: -60.034
Base-Backbone interact. energy: 4.070
local terms energy: -73.905182
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -14.527
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -12.167
tors. eta vs tors. theta energy: -16.608
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: 1
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -217.922695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.922695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.549316 (E_RNA)
where:
Base-Base interactions energy: -146.255
where: short stacking energy: -68.823
Base-Backbone interact. energy: -0.119
local terms energy: -72.174893
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -6.506
tors. eta vs tors. theta energy: -16.098
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: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -200.577155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.577155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.196058 (E_RNA)
where:
Base-Base interactions energy: -133.141
where: short stacking energy: -57.611
Base-Backbone interact. energy: -0.173
local terms energy: -67.882539
where:
bonds (distance) C4'-P energy: -10.037
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -14.341
tors. eta vs tors. theta energy: -11.837
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: 5, replica: 4
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -177.073227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.211922 (E_RNA)
where:
Base-Base interactions energy: -123.525
where: short stacking energy: -51.666
Base-Backbone interact. energy: 0.551
local terms energy: -55.821711
where:
bonds (distance) C4'-P energy: -14.326
bonds (distance) P-C4' energy: -10.701
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -3.842
tors. eta vs tors. theta energy: -11.909
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -191.512237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.512237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.509263 (E_RNA)
where:
Base-Base interactions energy: -133.016
where: short stacking energy: -54.150
Base-Backbone interact. energy: -0.262
local terms energy: -59.231001
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -11.727
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -6.697
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: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -182.914325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.313622 (E_RNA)
where:
Base-Base interactions energy: -127.167
where: short stacking energy: -47.898
Base-Backbone interact. energy: 0.104
local terms energy: -56.250607
where:
bonds (distance) C4'-P energy: -8.472
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -13.215
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: -10.558
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: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -105.514610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.514610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.612673 (E_RNA)
where:
Base-Base interactions energy: -69.861
where: short stacking energy: -22.939
Base-Backbone interact. energy: -0.626
local terms energy: -41.540470
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -5.405
flat angles P-C4'-P energy: -2.150
tors. eta vs tors. theta energy: -1.942
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -274.680623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.680623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.907820 (E_RNA)
where:
Base-Base interactions energy: -179.084
where: short stacking energy: -90.010
Base-Backbone interact. energy: -0.000
local terms energy: -95.824011
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -18.803
flat angles C4'-P-C4' energy: -19.553
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -27.193
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -226.844183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.844183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.084473 (E_RNA)
where:
Base-Base interactions energy: -146.324
where: short stacking energy: -65.657
Base-Backbone interact. energy: -0.343
local terms energy: -80.417478
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -16.530
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -217.031680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.031680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.042496 (E_RNA)
where:
Base-Base interactions energy: -148.935
where: short stacking energy: -65.889
Base-Backbone interact. energy: -0.154
local terms energy: -68.201037
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -13.174
flat angles C4'-P-C4' energy: -13.622
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -14.539
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -201.374876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.453097 (E_RNA)
where:
Base-Base interactions energy: -133.972
where: short stacking energy: -46.935
Base-Backbone interact. energy: -0.348
local terms energy: -67.325943
where:
bonds (distance) C4'-P energy: -12.970
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -17.406
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -10.970
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -190.393143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.393143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.401599 (E_RNA)
where:
Base-Base interactions energy: -120.499
where: short stacking energy: -49.607
Base-Backbone interact. energy: -0.536
local terms energy: -70.366922
where:
bonds (distance) C4'-P energy: -13.963
bonds (distance) P-C4' energy: -18.541
flat angles C4'-P-C4' energy: -14.619
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -12.430
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -184.332391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.332391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.078837 (E_RNA)
where:
Base-Base interactions energy: -121.901
where: short stacking energy: -43.999
Base-Backbone interact. energy: -0.472
local terms energy: -64.075707
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -6.954
tors. eta vs tors. theta energy: -10.065
Dist. restrs. and SS energy: 1.746 (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: 7
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -162.576686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.576686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.806887 (E_RNA)
where:
Base-Base interactions energy: -110.906
where: short stacking energy: -43.183
Base-Backbone interact. energy: -0.132
local terms energy: -52.889729
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -8.660
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -5.530
tors. eta vs tors. theta energy: -8.615
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -125.042623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.735931 (E_RNA)
where:
Base-Base interactions energy: -71.931
where: short stacking energy: -31.712
Base-Backbone interact. energy: 0.278
local terms energy: -59.083680
where:
bonds (distance) C4'-P energy: -11.264
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -13.963
flat angles P-C4'-P energy: -10.232
tors. eta vs tors. theta energy: -8.171
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -230.074120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.572272 (E_RNA)
where:
Base-Base interactions energy: -158.962
where: short stacking energy: -64.143
Base-Backbone interact. energy: -0.044
local terms energy: -71.565996
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -15.483
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -13.558
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: 268
Temperature: 0.964286
Total energy: -272.592146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.592146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.706062 (E_RNA)
where:
Base-Base interactions energy: -184.886
where: short stacking energy: -86.635
Base-Backbone interact. energy: -0.000
local terms energy: -87.820097
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: -25.936
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -214.765997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.765997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.860537 (E_RNA)
where:
Base-Base interactions energy: -141.698
where: short stacking energy: -53.455
Base-Backbone interact. energy: -0.186
local terms energy: -73.168231
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -16.549
flat angles C4'-P-C4' energy: -17.051
flat angles P-C4'-P energy: -8.538
tors. eta vs tors. theta energy: -12.816
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -191.147007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.782815 (E_RNA)
where:
Base-Base interactions energy: -136.185
where: short stacking energy: -44.485
Base-Backbone interact. energy: 0.055
local terms energy: -55.653174
where:
bonds (distance) C4'-P energy: -5.311
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -12.242
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: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -185.134574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.457150 (E_RNA)
where:
Base-Base interactions energy: -128.167
where: short stacking energy: -45.350
Base-Backbone interact. energy: -0.928
local terms energy: -56.361795
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -12.144
flat angles P-C4'-P energy: -6.083
tors. eta vs tors. theta energy: -8.734
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: 8
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -186.318920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.318920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.502288 (E_RNA)
where:
Base-Base interactions energy: -128.816
where: short stacking energy: -50.808
Base-Backbone interact. energy: -0.334
local terms energy: -58.351573
where:
bonds (distance) C4'-P energy: -12.145
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -6.696
flat angles P-C4'-P energy: -6.969
tors. eta vs tors. theta energy: -15.439
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: 7, replica: 7
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -156.417993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.304897 (E_RNA)
where:
Base-Base interactions energy: -96.059
where: short stacking energy: -29.997
Base-Backbone interact. energy: 0.090
local terms energy: -61.619443
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -4.735
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -123.943141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.943141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.554531 (E_RNA)
where:
Base-Base interactions energy: -86.977
where: short stacking energy: -24.673
Base-Backbone interact. energy: -0.284
local terms energy: -41.293059
where:
bonds (distance) C4'-P energy: -5.364
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -8.705
flat angles P-C4'-P energy: -7.008
tors. eta vs tors. theta energy: -2.553
Dist. restrs. and SS energy: 4.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -241.030931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.207744 (E_RNA)
where:
Base-Base interactions energy: -161.748
where: short stacking energy: -71.990
Base-Backbone interact. energy: -0.375
local terms energy: -79.084692
where:
bonds (distance) C4'-P energy: -13.984
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -16.669
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -271.265230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.543050 (E_RNA)
where:
Base-Base interactions energy: -181.174
where: short stacking energy: -88.956
Base-Backbone interact. energy: -0.000
local terms energy: -90.575849
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -26.740
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -214.839620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.839620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.277428 (E_RNA)
where:
Base-Base interactions energy: -140.788
where: short stacking energy: -58.088
Base-Backbone interact. energy: -0.047
local terms energy: -75.174274
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -10.883
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -16.861
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -200.552579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.552579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.917771 (E_RNA)
where:
Base-Base interactions energy: -131.425
where: short stacking energy: -53.065
Base-Backbone interact. energy: -0.765
local terms energy: -68.727524
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -18.256
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -5.966
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: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -195.699766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.106484 (E_RNA)
where:
Base-Base interactions energy: -123.739
where: short stacking energy: -45.327
Base-Backbone interact. energy: 1.027
local terms energy: -73.395412
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -8.532
tors. eta vs tors. theta energy: -10.506
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -197.484078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.237750 (E_RNA)
where:
Base-Base interactions energy: -137.209
where: short stacking energy: -55.325
Base-Backbone interact. energy: 0.443
local terms energy: -61.792519
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -13.403
flat angles C4'-P-C4' energy: -7.719
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -14.290
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -169.951314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.480683 (E_RNA)
where:
Base-Base interactions energy: -110.710
where: short stacking energy: -38.407
Base-Backbone interact. energy: -0.218
local terms energy: -60.553199
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -12.454
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -3.758
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -101.632539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.632539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.976156 (E_RNA)
where:
Base-Base interactions energy: -66.705
where: short stacking energy: -10.504
Base-Backbone interact. energy: 2.161
local terms energy: -41.432171
where:
bonds (distance) C4'-P energy: -11.353
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -4.288
flat angles P-C4'-P energy: -3.627
tors. eta vs tors. theta energy: -4.271
Dist. restrs. and SS energy: 4.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -275.592529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.592529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.676801 (E_RNA)
where:
Base-Base interactions energy: -183.152
where: short stacking energy: -89.088
Base-Backbone interact. energy: -0.000
local terms energy: -93.541158
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -19.762
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -27.311
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -232.517435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.517435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.706076 (E_RNA)
where:
Base-Base interactions energy: -153.256
where: short stacking energy: -67.704
Base-Backbone interact. energy: -0.370
local terms energy: -79.079670
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -15.665
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: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -210.759892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.280337 (E_RNA)
where:
Base-Base interactions energy: -142.535
where: short stacking energy: -58.840
Base-Backbone interact. energy: -0.027
local terms energy: -68.718389
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -7.213
tors. eta vs tors. theta energy: -13.744
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: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -201.372108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.372108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.484930 (E_RNA)
where:
Base-Base interactions energy: -136.231
where: short stacking energy: -43.467
Base-Backbone interact. energy: -0.835
local terms energy: -64.418960
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -8.042
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: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -192.979927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.475505 (E_RNA)
where:
Base-Base interactions energy: -132.226
where: short stacking energy: -57.530
Base-Backbone interact. energy: -0.373
local terms energy: -63.460189
where:
bonds (distance) C4'-P energy: -12.185
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -10.503
flat angles P-C4'-P energy: -10.083
tors. eta vs tors. theta energy: -17.380
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -191.593622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.593622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.605683 (E_RNA)
where:
Base-Base interactions energy: -122.556
where: short stacking energy: -38.575
Base-Backbone interact. energy: 0.607
local terms energy: -69.655819
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -12.617
flat angles P-C4'-P energy: -12.170
tors. eta vs tors. theta energy: -8.439
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: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -160.920934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.920934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.857579 (E_RNA)
where:
Base-Base interactions energy: -118.653
where: short stacking energy: -41.403
Base-Backbone interact. energy: 1.583
local terms energy: -46.075880
where:
bonds (distance) C4'-P energy: -5.558
bonds (distance) P-C4' energy: -12.784
flat angles C4'-P-C4' energy: -15.274
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -3.558
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -106.791249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.309170 (E_RNA)
where:
Base-Base interactions energy: -78.783
where: short stacking energy: -30.071
Base-Backbone interact. energy: -0.274
local terms energy: -40.251485
where:
bonds (distance) C4'-P energy: -2.680
bonds (distance) P-C4' energy: -11.070
flat angles C4'-P-C4' energy: -9.622
flat angles P-C4'-P energy: -9.721
tors. eta vs tors. theta energy: -7.159
Dist. restrs. and SS energy: 12.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -279.176386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.176386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.208913 (E_RNA)
where:
Base-Base interactions energy: -184.592
where: short stacking energy: -86.301
Base-Backbone interact. energy: -0.000
local terms energy: -94.848858
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -26.373
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -223.759953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.759953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.050825 (E_RNA)
where:
Base-Base interactions energy: -144.158
where: short stacking energy: -63.987
Base-Backbone interact. energy: -0.447
local terms energy: -79.446129
where:
bonds (distance) C4'-P energy: -12.398
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -18.619
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: 5
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -206.141566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.141566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.568811 (E_RNA)
where:
Base-Base interactions energy: -136.033
where: short stacking energy: -58.504
Base-Backbone interact. energy: -0.032
local terms energy: -71.503909
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -13.043
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -13.170
tors. eta vs tors. theta energy: -16.526
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -188.469964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.469964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.964462 (E_RNA)
where:
Base-Base interactions energy: -118.718
where: short stacking energy: -45.754
Base-Backbone interact. energy: -0.874
local terms energy: -69.372217
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -10.845
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -11.881
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -188.607656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.607656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.917452 (E_RNA)
where:
Base-Base interactions energy: -125.248
where: short stacking energy: -47.761
Base-Backbone interact. energy: -0.433
local terms energy: -63.236533
where:
bonds (distance) C4'-P energy: -14.712
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -11.557
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -11.035
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: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -176.160819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.922693 (E_RNA)
where:
Base-Base interactions energy: -116.658
where: short stacking energy: -46.952
Base-Backbone interact. energy: -0.605
local terms energy: -60.659375
where:
bonds (distance) C4'-P energy: -9.827
bonds (distance) P-C4' energy: -13.896
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -5.674
tors. eta vs tors. theta energy: -12.651
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: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -162.405833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.220806 (E_RNA)
where:
Base-Base interactions energy: -103.359
where: short stacking energy: -36.705
Base-Backbone interact. energy: -0.375
local terms energy: -62.486207
where:
bonds (distance) C4'-P energy: -17.387
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -14.857
flat angles P-C4'-P energy: -9.787
tors. eta vs tors. theta energy: -6.430
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -106.767993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.226824 (E_RNA)
where:
Base-Base interactions energy: -58.328
where: short stacking energy: -18.417
Base-Backbone interact. energy: -0.411
local terms energy: -56.488070
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -13.413
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -3.534
Dist. restrs. and SS energy: 8.459 (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: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -269.866237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.866237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.088776 (E_RNA)
where:
Base-Base interactions energy: -179.279
where: short stacking energy: -87.369
Base-Backbone interact. energy: -0.002
local terms energy: -90.808098
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -14.733
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -26.803
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: 1
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -225.669293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.669293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.904831 (E_RNA)
where:
Base-Base interactions energy: -150.078
where: short stacking energy: -66.666
Base-Backbone interact. energy: -0.284
local terms energy: -75.542875
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -14.036
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -15.443
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: 3, replica: 5
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -210.307744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.307744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.331514 (E_RNA)
where:
Base-Base interactions energy: -144.211
where: short stacking energy: -63.719
Base-Backbone interact. energy: 0.484
local terms energy: -67.604564
where:
bonds (distance) C4'-P energy: -11.444
bonds (distance) P-C4' energy: -13.269
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -17.176
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: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -199.815163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.815163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.129870 (E_RNA)
where:
Base-Base interactions energy: -131.078
where: short stacking energy: -52.754
Base-Backbone interact. energy: -0.239
local terms energy: -69.416740
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -11.605
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -14.002
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -185.148442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.148442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.297669 (E_RNA)
where:
Base-Base interactions energy: -120.848
where: short stacking energy: -41.981
Base-Backbone interact. energy: -0.574
local terms energy: -63.874996
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -9.726
flat angles P-C4'-P energy: -9.376
tors. eta vs tors. theta energy: -11.468
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: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -200.344758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.344758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.543780 (E_RNA)
where:
Base-Base interactions energy: -131.199
where: short stacking energy: -53.228
Base-Backbone interact. energy: -0.341
local terms energy: -69.003324
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -3.316
tors. eta vs tors. theta energy: -14.224
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -144.715747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.715747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.009774 (E_RNA)
where:
Base-Base interactions energy: -95.787
where: short stacking energy: -39.579
Base-Backbone interact. energy: -0.428
local terms energy: -53.090979
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -15.334
flat angles C4'-P-C4' energy: -8.296
flat angles P-C4'-P energy: -6.385
tors. eta vs tors. theta energy: -8.021
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -110.771496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.771496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.663779 (E_RNA)
where:
Base-Base interactions energy: -79.350
where: short stacking energy: -32.173
Base-Backbone interact. energy: -0.403
local terms energy: -40.911217
where:
bonds (distance) C4'-P energy: -9.631
bonds (distance) P-C4' energy: -11.591
flat angles C4'-P-C4' energy: -10.340
flat angles P-C4'-P energy: -4.826
tors. eta vs tors. theta energy: -4.524
Dist. restrs. and SS energy: 9.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -276.238103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.238103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.434355 (E_RNA)
where:
Base-Base interactions energy: -186.967
where: short stacking energy: -89.325
Base-Backbone interact. energy: -0.000
local terms energy: -89.467316
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -12.119
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -13.769
tors. eta vs tors. theta energy: -26.828
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -221.844960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.844960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.866106 (E_RNA)
where:
Base-Base interactions energy: -146.525
where: short stacking energy: -56.048
Base-Backbone interact. energy: -0.333
local terms energy: -76.242729
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -14.967
flat angles C4'-P-C4' energy: -17.095
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -15.003
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -208.733009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.733009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.746087 (E_RNA)
where:
Base-Base interactions energy: -138.835
where: short stacking energy: -61.299
Base-Backbone interact. energy: -0.166
local terms energy: -70.745431
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -14.836
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -200.757008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.757008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.059418 (E_RNA)
where:
Base-Base interactions energy: -138.622
where: short stacking energy: -59.169
Base-Backbone interact. energy: 2.008
local terms energy: -67.218332
where:
bonds (distance) C4'-P energy: -12.136
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -10.152
flat angles P-C4'-P energy: -8.570
tors. eta vs tors. theta energy: -18.225
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -175.174146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.427581 (E_RNA)
where:
Base-Base interactions energy: -121.312
where: short stacking energy: -42.074
Base-Backbone interact. energy: -0.481
local terms energy: -54.799397
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -8.105
tors. eta vs tors. theta energy: -8.090
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -192.654504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.654504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.122616 (E_RNA)
where:
Base-Base interactions energy: -125.825
where: short stacking energy: -50.378
Base-Backbone interact. energy: -0.542
local terms energy: -66.756325
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -10.744
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -12.275
tors. eta vs tors. theta energy: -10.745
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: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -153.303769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.558858 (E_RNA)
where:
Base-Base interactions energy: -105.317
where: short stacking energy: -38.519
Base-Backbone interact. energy: -0.182
local terms energy: -53.424426
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -9.340
flat angles C4'-P-C4' energy: -10.880
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -3.281
Dist. restrs. and SS energy: 4.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -109.776802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.094359 (E_RNA)
where:
Base-Base interactions energy: -68.909
where: short stacking energy: -30.507
Base-Backbone interact. energy: -0.517
local terms energy: -52.668026
where:
bonds (distance) C4'-P energy: -9.665
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -5.347
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -9.046
Dist. restrs. and SS energy: 12.318 (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: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -272.001781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.001781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.416363 (E_RNA)
where:
Base-Base interactions energy: -183.048
where: short stacking energy: -87.470
Base-Backbone interact. energy: -0.001
local terms energy: -89.367654
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -10.540
tors. eta vs tors. theta energy: -25.342
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -235.385716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.385716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.120176 (E_RNA)
where:
Base-Base interactions energy: -151.915
where: short stacking energy: -66.239
Base-Backbone interact. energy: -0.454
local terms energy: -83.751493
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -15.893
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -18.309
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -208.676842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.676842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.791742 (E_RNA)
where:
Base-Base interactions energy: -139.558
where: short stacking energy: -58.779
Base-Backbone interact. energy: -0.631
local terms energy: -69.561620
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -16.623
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -192.060413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.060413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.001435 (E_RNA)
where:
Base-Base interactions energy: -130.212
where: short stacking energy: -50.380
Base-Backbone interact. energy: -0.201
local terms energy: -63.212194
where:
bonds (distance) C4'-P energy: -11.770
bonds (distance) P-C4' energy: -15.939
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -6.497
tors. eta vs tors. theta energy: -16.096
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -199.321148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.515623 (E_RNA)
where:
Base-Base interactions energy: -131.849
where: short stacking energy: -46.018
Base-Backbone interact. energy: -0.915
local terms energy: -66.751766
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -13.967
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -11.338
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: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -183.733782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.733782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.041089 (E_RNA)
where:
Base-Base interactions energy: -128.182
where: short stacking energy: -47.882
Base-Backbone interact. energy: -0.931
local terms energy: -55.322696
where:
bonds (distance) C4'-P energy: -12.225
bonds (distance) P-C4' energy: -5.450
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -10.912
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -171.726400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.726400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.723888 (E_RNA)
where:
Base-Base interactions energy: -109.355
where: short stacking energy: -41.859
Base-Backbone interact. energy: -0.291
local terms energy: -65.083781
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -12.910
flat angles C4'-P-C4' energy: -15.036
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -11.907
Dist. restrs. and SS energy: 1.997 (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: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -91.667693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.845276 (E_RNA)
where:
Base-Base interactions energy: -61.144
where: short stacking energy: -10.461
Base-Backbone interact. energy: -0.297
local terms energy: -42.407939
where:
bonds (distance) C4'-P energy: -8.981
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -8.275
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: 0.388
Dist. restrs. and SS energy: 11.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -265.454080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.790144 (E_RNA)
where:
Base-Base interactions energy: -175.441
where: short stacking energy: -86.432
Base-Backbone interact. energy: -0.000
local terms energy: -90.768581
where:
bonds (distance) C4'-P energy: -14.303
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -24.743
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -222.549833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.884797 (E_RNA)
where:
Base-Base interactions energy: -142.926
where: short stacking energy: -63.515
Base-Backbone interact. energy: -0.315
local terms energy: -79.643512
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -17.186
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -14.744
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: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -214.521671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.521671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.096139 (E_RNA)
where:
Base-Base interactions energy: -140.615
where: short stacking energy: -68.103
Base-Backbone interact. energy: -0.907
local terms energy: -73.574257
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -14.093
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: 8
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -211.789725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.849596 (E_RNA)
where:
Base-Base interactions energy: -138.459
where: short stacking energy: -56.335
Base-Backbone interact. energy: -0.677
local terms energy: -72.713682
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -17.292
flat angles C4'-P-C4' energy: -17.667
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -13.988
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: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -204.472915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.472915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.694245 (E_RNA)
where:
Base-Base interactions energy: -133.375
where: short stacking energy: -56.166
Base-Backbone interact. energy: -0.269
local terms energy: -72.050382
where:
bonds (distance) C4'-P energy: -14.449
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -14.625
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -17.044
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -198.525249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.525249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.801862 (E_RNA)
where:
Base-Base interactions energy: -131.885
where: short stacking energy: -57.749
Base-Backbone interact. energy: 0.273
local terms energy: -67.399931
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -8.076
tors. eta vs tors. theta energy: -16.688
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -171.647795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.647795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.528687 (E_RNA)
where:
Base-Base interactions energy: -108.989
where: short stacking energy: -42.985
Base-Backbone interact. energy: -0.209
local terms energy: -66.956121
where:
bonds (distance) C4'-P energy: -9.636
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -15.477
flat angles P-C4'-P energy: -7.530
tors. eta vs tors. theta energy: -12.584
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -64.382396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.382396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.609436 (E_RNA)
where:
Base-Base interactions energy: -39.742
where: short stacking energy: -10.417
Base-Backbone interact. energy: 0.100
local terms energy: -39.009662
where:
bonds (distance) C4'-P energy: -8.468
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -9.996
flat angles P-C4'-P energy: -6.519
tors. eta vs tors. theta energy: 2.924
Dist. restrs. and SS energy: 14.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -263.694882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.694882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.887646 (E_RNA)
where:
Base-Base interactions energy: -173.784
where: short stacking energy: -83.377
Base-Backbone interact. energy: -0.011
local terms energy: -90.092139
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -26.887
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -234.819608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.177433 (E_RNA)
where:
Base-Base interactions energy: -157.017
where: short stacking energy: -67.579
Base-Backbone interact. energy: -0.902
local terms energy: -77.259024
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -15.131
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: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -216.231673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.475327 (E_RNA)
where:
Base-Base interactions energy: -144.286
where: short stacking energy: -61.354
Base-Backbone interact. energy: -1.096
local terms energy: -71.093173
where:
bonds (distance) C4'-P energy: -17.471
bonds (distance) P-C4' energy: -11.206
flat angles C4'-P-C4' energy: -16.426
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -16.288
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: 276
Temperature: 1.092857
Total energy: -193.307882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.687469 (E_RNA)
where:
Base-Base interactions energy: -131.934
where: short stacking energy: -46.858
Base-Backbone interact. energy: -0.714
local terms energy: -61.039502
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -12.857
flat angles C4'-P-C4' energy: -8.547
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -12.856
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -205.433863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.433863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.792591 (E_RNA)
where:
Base-Base interactions energy: -137.167
where: short stacking energy: -50.721
Base-Backbone interact. energy: 0.653
local terms energy: -71.272577
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -12.825
flat angles C4'-P-C4' energy: -14.393
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -15.924
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -194.583452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.485467 (E_RNA)
where:
Base-Base interactions energy: -132.145
where: short stacking energy: -56.600
Base-Backbone interact. energy: -0.290
local terms energy: -63.050521
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -12.121
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -5.362
tors. eta vs tors. theta energy: -17.126
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: 7, replica: 7
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -196.342765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.342765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.157677 (E_RNA)
where:
Base-Base interactions energy: -130.667
where: short stacking energy: -53.255
Base-Backbone interact. energy: -0.117
local terms energy: -66.373772
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -12.810
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -15.558
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -98.932300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.932300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.022482 (E_RNA)
where:
Base-Base interactions energy: -67.216
where: short stacking energy: -22.626
Base-Backbone interact. energy: 1.101
local terms energy: -49.907661
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -7.919
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -2.042
Dist. restrs. and SS energy: 17.090 (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: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -268.473010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.473010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.501550 (E_RNA)
where:
Base-Base interactions energy: -175.307
where: short stacking energy: -80.946
Base-Backbone interact. energy: -0.007
local terms energy: -93.186649
where:
bonds (distance) C4'-P energy: -16.654
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -26.405
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -237.548214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.548214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.676735 (E_RNA)
where:
Base-Base interactions energy: -153.421
where: short stacking energy: -67.959
Base-Backbone interact. energy: -0.481
local terms energy: -83.775199
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -19.117
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -16.773
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -217.212244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.212244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.411327 (E_RNA)
where:
Base-Base interactions energy: -156.732
where: short stacking energy: -57.955
Base-Backbone interact. energy: -0.548
local terms energy: -60.207232
where:
bonds (distance) C4'-P energy: -4.773
bonds (distance) P-C4' energy: -13.395
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: -16.320
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -198.337369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.337369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.359111 (E_RNA)
where:
Base-Base interactions energy: -136.198
where: short stacking energy: -49.468
Base-Backbone interact. energy: -0.567
local terms energy: -61.842279
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -11.863
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -7.098
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -176.762989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.762989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.575664 (E_RNA)
where:
Base-Base interactions energy: -118.204
where: short stacking energy: -43.959
Base-Backbone interact. energy: -0.501
local terms energy: -58.870189
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -13.169
flat angles C4'-P-C4' energy: -10.497
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -8.724
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -194.568054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.568054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.666036 (E_RNA)
where:
Base-Base interactions energy: -126.117
where: short stacking energy: -47.884
Base-Backbone interact. energy: -0.143
local terms energy: -68.600765
where:
bonds (distance) C4'-P energy: -14.084
bonds (distance) P-C4' energy: -14.786
flat angles C4'-P-C4' energy: -16.276
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -12.681
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -202.813937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.813937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.347987 (E_RNA)
where:
Base-Base interactions energy: -134.751
where: short stacking energy: -54.343
Base-Backbone interact. energy: -0.295
local terms energy: -68.301659
where:
bonds (distance) C4'-P energy: -12.810
bonds (distance) P-C4' energy: -15.027
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -16.581
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: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -88.106582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.106582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.785388 (E_RNA)
where:
Base-Base interactions energy: -57.648
where: short stacking energy: -2.517
Base-Backbone interact. energy: -1.023
local terms energy: -42.113895
where:
bonds (distance) C4'-P energy: -13.532
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -8.387
flat angles P-C4'-P energy: -5.664
tors. eta vs tors. theta energy: 3.216
Dist. restrs. and SS energy: 12.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -272.230393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.230393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.355601 (E_RNA)
where:
Base-Base interactions energy: -184.011
where: short stacking energy: -89.100
Base-Backbone interact. energy: -0.008
local terms energy: -88.525953
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -14.688
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -23.807
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -236.148046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.148046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.308678 (E_RNA)
where:
Base-Base interactions energy: -152.206
where: short stacking energy: -61.649
Base-Backbone interact. energy: -0.555
local terms energy: -83.548195
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -17.403
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -212.773715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.082668 (E_RNA)
where:
Base-Base interactions energy: -148.183
where: short stacking energy: -57.349
Base-Backbone interact. energy: -0.218
local terms energy: -64.682169
where:
bonds (distance) C4'-P energy: -8.723
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -14.267
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -13.370
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: 4
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -190.765630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.765630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.034488 (E_RNA)
where:
Base-Base interactions energy: -127.436
where: short stacking energy: -57.392
Base-Backbone interact. energy: 0.525
local terms energy: -66.610297
where:
bonds (distance) C4'-P energy: -17.192
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -10.057
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -13.888
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -207.028666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.028666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.282623 (E_RNA)
where:
Base-Base interactions energy: -134.444
where: short stacking energy: -54.043
Base-Backbone interact. energy: -0.337
local terms energy: -72.501635
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -14.748
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: 278
Temperature: 1.221429
Total energy: -175.289677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.289677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.008455 (E_RNA)
where:
Base-Base interactions energy: -128.552
where: short stacking energy: -46.622
Base-Backbone interact. energy: -0.130
local terms energy: -47.326168
where:
bonds (distance) C4'-P energy: -10.601
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -12.035
flat angles P-C4'-P energy: -5.064
tors. eta vs tors. theta energy: -3.591
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -196.271632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.271632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.252707 (E_RNA)
where:
Base-Base interactions energy: -129.986
where: short stacking energy: -58.443
Base-Backbone interact. energy: -0.102
local terms energy: -67.165019
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -15.590
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: 6
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -89.037823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.037823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.686129 (E_RNA)
where:
Base-Base interactions energy: -54.496
where: short stacking energy: -14.595
Base-Backbone interact. energy: -0.517
local terms energy: -45.673022
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -6.803
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: 3.384
Dist. restrs. and SS energy: 11.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -272.848200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.027715 (E_RNA)
where:
Base-Base interactions energy: -180.831
where: short stacking energy: -85.540
Base-Backbone interact. energy: -0.003
local terms energy: -92.194378
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -26.964
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: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -214.164126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.417228 (E_RNA)
where:
Base-Base interactions energy: -146.616
where: short stacking energy: -56.495
Base-Backbone interact. energy: -1.525
local terms energy: -66.410213
where:
bonds (distance) C4'-P energy: -7.499
bonds (distance) P-C4' energy: -19.720
flat angles C4'-P-C4' energy: -14.790
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -13.286
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -220.712852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.712852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.754122 (E_RNA)
where:
Base-Base interactions energy: -145.305
where: short stacking energy: -64.855
Base-Backbone interact. energy: -0.525
local terms energy: -74.924638
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -7.575
tors. eta vs tors. theta energy: -17.227
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: 7
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -209.129098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.129098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.344145 (E_RNA)
where:
Base-Base interactions energy: -145.515
where: short stacking energy: -58.703
Base-Backbone interact. energy: -0.014
local terms energy: -63.823508
where:
bonds (distance) C4'-P energy: -11.562
bonds (distance) P-C4' energy: -15.127
flat angles C4'-P-C4' energy: -13.557
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -13.366
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -192.443500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.443500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.610319 (E_RNA)
where:
Base-Base interactions energy: -136.290
where: short stacking energy: -56.038
Base-Backbone interact. energy: -0.955
local terms energy: -58.652160
where:
bonds (distance) C4'-P energy: -11.374
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -10.175
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: -13.121
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -188.096116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.574855 (E_RNA)
where:
Base-Base interactions energy: -120.699
where: short stacking energy: -51.491
Base-Backbone interact. energy: -0.247
local terms energy: -69.628426
where:
bonds (distance) C4'-P energy: -13.802
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -14.816
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -12.785
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: 7, replica: 2
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -169.001230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.849882 (E_RNA)
where:
Base-Base interactions energy: -117.214
where: short stacking energy: -39.470
Base-Backbone interact. energy: -0.431
local terms energy: -55.071511
where:
bonds (distance) C4'-P energy: -12.721
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -15.943
flat angles P-C4'-P energy: -4.736
tors. eta vs tors. theta energy: -6.404
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -87.942710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.896431 (E_RNA)
where:
Base-Base interactions energy: -63.323
where: short stacking energy: -19.377
Base-Backbone interact. energy: -0.576
local terms energy: -38.127825
where:
bonds (distance) C4'-P energy: -11.771
bonds (distance) P-C4' energy: -4.095
flat angles C4'-P-C4' energy: -14.053
flat angles P-C4'-P energy: -8.001
tors. eta vs tors. theta energy: -0.207
Dist. restrs. and SS energy: 13.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -278.375455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.381063 (E_RNA)
where:
Base-Base interactions energy: -180.530
where: short stacking energy: -85.805
Base-Backbone interact. energy: -0.001
local terms energy: -97.849466
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -14.410
tors. eta vs tors. theta energy: -26.026
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: 2, replica: 8
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -214.341388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.341388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.395418 (E_RNA)
where:
Base-Base interactions energy: -141.649
where: short stacking energy: -54.309
Base-Backbone interact. energy: -0.842
local terms energy: -71.904231
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -13.639
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: 1
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -216.929320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.929320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.498816 (E_RNA)
where:
Base-Base interactions energy: -140.297
where: short stacking energy: -58.009
Base-Backbone interact. energy: -0.701
local terms energy: -76.501236
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -13.603
flat angles C4'-P-C4' energy: -17.539
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -17.301
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -204.380182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.380182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.499834 (E_RNA)
where:
Base-Base interactions energy: -137.441
where: short stacking energy: -55.136
Base-Backbone interact. energy: -0.871
local terms energy: -66.187868
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -11.472
flat angles C4'-P-C4' energy: -16.188
flat angles P-C4'-P energy: -9.591
tors. eta vs tors. theta energy: -10.989
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -195.811207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.811207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.184655 (E_RNA)
where:
Base-Base interactions energy: -126.901
where: short stacking energy: -53.511
Base-Backbone interact. energy: 0.244
local terms energy: -69.527457
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -9.292
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -9.282
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -183.293279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.516518 (E_RNA)
where:
Base-Base interactions energy: -119.730
where: short stacking energy: -43.526
Base-Backbone interact. energy: -0.497
local terms energy: -64.334456
where:
bonds (distance) C4'-P energy: -13.280
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -12.807
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -6.979
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -175.974205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.974205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.348653 (E_RNA)
where:
Base-Base interactions energy: -114.368
where: short stacking energy: -41.766
Base-Backbone interact. energy: -0.340
local terms energy: -63.658722
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -14.109
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -9.559
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -104.402489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.402489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.209850 (E_RNA)
where:
Base-Base interactions energy: -66.687
where: short stacking energy: -26.668
Base-Backbone interact. energy: -0.350
local terms energy: -49.616709
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -8.999
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -4.093
Dist. restrs. and SS energy: 11.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -272.685141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.685141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.068267 (E_RNA)
where:
Base-Base interactions energy: -182.265
where: short stacking energy: -87.327
Base-Backbone interact. energy: -0.000
local terms energy: -92.496184
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -27.080
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -218.612490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.967201 (E_RNA)
where:
Base-Base interactions energy: -139.476
where: short stacking energy: -58.179
Base-Backbone interact. energy: -0.661
local terms energy: -78.830185
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -15.247
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: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -213.012576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.012576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.787109 (E_RNA)
where:
Base-Base interactions energy: -131.698
where: short stacking energy: -54.501
Base-Backbone interact. energy: -0.443
local terms energy: -81.645857
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -18.175
flat angles P-C4'-P energy: -10.792
tors. eta vs tors. theta energy: -17.317
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -204.176162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.176162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.463975 (E_RNA)
where:
Base-Base interactions energy: -135.714
where: short stacking energy: -52.625
Base-Backbone interact. energy: -0.112
local terms energy: -68.638542
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -9.726
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -195.140229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.140229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.265071 (E_RNA)
where:
Base-Base interactions energy: -136.940
where: short stacking energy: -59.331
Base-Backbone interact. energy: -0.227
local terms energy: -58.097824
where:
bonds (distance) C4'-P energy: -13.400
bonds (distance) P-C4' energy: -11.408
flat angles C4'-P-C4' energy: -11.994
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -13.014
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: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -187.079976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.079976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.775809 (E_RNA)
where:
Base-Base interactions energy: -128.534
where: short stacking energy: -53.047
Base-Backbone interact. energy: -0.404
local terms energy: -63.219237
where:
bonds (distance) C4'-P energy: -17.229
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -9.699
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -12.569
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.382 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -180.053616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.799876 (E_RNA)
where:
Base-Base interactions energy: -119.507
where: short stacking energy: -42.983
Base-Backbone interact. energy: -0.139
local terms energy: -61.699660
where:
bonds (distance) C4'-P energy: -10.956
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -4.791
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -118.275494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.275494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.459085 (E_RNA)
where:
Base-Base interactions energy: -79.585
where: short stacking energy: -26.863
Base-Backbone interact. energy: -0.250
local terms energy: -49.880694
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -7.170
flat angles P-C4'-P energy: -5.703
tors. eta vs tors. theta energy: -5.069
Dist. restrs. and SS energy: 8.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -273.545555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.545555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.623289 (E_RNA)
where:
Base-Base interactions energy: -185.564
where: short stacking energy: -87.208
Base-Backbone interact. energy: -0.002
local terms energy: -88.056610
where:
bonds (distance) C4'-P energy: -14.395
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -16.118
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -26.855
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -223.564104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.699019 (E_RNA)
where:
Base-Base interactions energy: -146.678
where: short stacking energy: -61.613
Base-Backbone interact. energy: -0.603
local terms energy: -76.418342
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -15.940
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -12.461
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -215.040927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.040927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.086818 (E_RNA)
where:
Base-Base interactions energy: -145.708
where: short stacking energy: -60.692
Base-Backbone interact. energy: -0.120
local terms energy: -69.258516
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -10.350
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -16.115
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -208.730296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.730296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.718379 (E_RNA)
where:
Base-Base interactions energy: -137.848
where: short stacking energy: -51.091
Base-Backbone interact. energy: 1.415
local terms energy: -73.285591
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -7.341
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -201.628888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.628888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.885899 (E_RNA)
where:
Base-Base interactions energy: -133.445
where: short stacking energy: -52.291
Base-Backbone interact. energy: 0.565
local terms energy: -69.005544
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -12.611
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: 4
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -197.034133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.034133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.201324 (E_RNA)
where:
Base-Base interactions energy: -136.719
where: short stacking energy: -57.085
Base-Backbone interact. energy: 1.831
local terms energy: -63.362139
where:
bonds (distance) C4'-P energy: -10.932
bonds (distance) P-C4' energy: -15.199
flat angles C4'-P-C4' energy: -17.844
flat angles P-C4'-P energy: -6.071
tors. eta vs tors. theta energy: -13.317
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -158.297185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.297185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.060269 (E_RNA)
where:
Base-Base interactions energy: -90.265
where: short stacking energy: -33.751
Base-Backbone interact. energy: -0.846
local terms energy: -69.949130
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -13.538
flat angles P-C4'-P energy: -15.512
tors. eta vs tors. theta energy: -9.630
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -116.375195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.375195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.470990 (E_RNA)
where:
Base-Base interactions energy: -75.472
where: short stacking energy: -28.005
Base-Backbone interact. energy: -0.052
local terms energy: -51.645542
where:
bonds (distance) C4'-P energy: -12.593
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -16.210
flat angles P-C4'-P energy: -1.457
tors. eta vs tors. theta energy: -2.533
Dist. restrs. and SS energy: 8.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -280.827645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.827645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.862104 (E_RNA)
where:
Base-Base interactions energy: -193.248
where: short stacking energy: -90.779
Base-Backbone interact. energy: -0.000
local terms energy: -87.614211
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -16.664
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -26.275
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -218.914807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.914807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.098983 (E_RNA)
where:
Base-Base interactions energy: -147.478
where: short stacking energy: -57.742
Base-Backbone interact. energy: -0.166
local terms energy: -71.454174
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -14.107
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: 3, replica: 8
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -210.009794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.632446 (E_RNA)
where:
Base-Base interactions energy: -137.240
where: short stacking energy: -63.056
Base-Backbone interact. energy: -0.668
local terms energy: -72.724521
where:
bonds (distance) C4'-P energy: -13.080
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -17.550
flat angles P-C4'-P energy: -10.873
tors. eta vs tors. theta energy: -14.687
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -211.926926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.977489 (E_RNA)
where:
Base-Base interactions energy: -143.229
where: short stacking energy: -56.966
Base-Backbone interact. energy: -0.268
local terms energy: -69.093781
where:
bonds (distance) C4'-P energy: -14.047
bonds (distance) P-C4' energy: -13.329
flat angles C4'-P-C4' energy: -16.079
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -11.786
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -204.540481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.540481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.106609 (E_RNA)
where:
Base-Base interactions energy: -125.454
where: short stacking energy: -51.831
Base-Backbone interact. energy: -0.326
local terms energy: -79.326120
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -8.533
tors. eta vs tors. theta energy: -15.848
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: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -176.960679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.293155 (E_RNA)
where:
Base-Base interactions energy: -115.291
where: short stacking energy: -39.412
Base-Backbone interact. energy: 0.674
local terms energy: -62.905475
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -4.403
tors. eta vs tors. theta energy: -8.137
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -137.330466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.813816 (E_RNA)
where:
Base-Base interactions energy: -88.475
where: short stacking energy: -28.526
Base-Backbone interact. energy: -0.056
local terms energy: -51.282870
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -16.509
flat angles P-C4'-P energy: -5.927
tors. eta vs tors. theta energy: -0.204
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -99.271911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.340203 (E_RNA)
where:
Base-Base interactions energy: -62.624
where: short stacking energy: -30.867
Base-Backbone interact. energy: -0.402
local terms energy: -47.567474
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -17.327
flat angles C4'-P-C4' energy: -6.646
flat angles P-C4'-P energy: -8.104
tors. eta vs tors. theta energy: -1.053
Dist. restrs. and SS energy: 10.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -271.440222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.440222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.616018 (E_RNA)
where:
Base-Base interactions energy: -184.337
where: short stacking energy: -86.537
Base-Backbone interact. energy: -0.002
local terms energy: -87.802933
where:
bonds (distance) C4'-P energy: -14.121
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -18.458
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -221.889685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.889685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.208533 (E_RNA)
where:
Base-Base interactions energy: -145.500
where: short stacking energy: -55.389
Base-Backbone interact. energy: -0.088
local terms energy: -76.620931
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -14.591
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -13.421
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: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -217.358460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.358460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.414310 (E_RNA)
where:
Base-Base interactions energy: -138.654
where: short stacking energy: -58.365
Base-Backbone interact. energy: -0.169
local terms energy: -78.591186
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -17.723
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: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -205.749559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.749559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.971484 (E_RNA)
where:
Base-Base interactions energy: -138.476
where: short stacking energy: -59.256
Base-Backbone interact. energy: -0.646
local terms energy: -66.849382
where:
bonds (distance) C4'-P energy: -11.654
bonds (distance) P-C4' energy: -12.440
flat angles C4'-P-C4' energy: -19.588
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -12.995
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: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -195.265865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.265865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.621593 (E_RNA)
where:
Base-Base interactions energy: -129.949
where: short stacking energy: -44.338
Base-Backbone interact. energy: -0.481
local terms energy: -65.191330
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -9.932
flat angles P-C4'-P energy: -7.985
tors. eta vs tors. theta energy: -13.609
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: 6, replica: 4
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -175.841361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.580746 (E_RNA)
where:
Base-Base interactions energy: -119.098
where: short stacking energy: -45.296
Base-Backbone interact. energy: -1.242
local terms energy: -56.240835
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -13.575
flat angles C4'-P-C4' energy: -10.116
flat angles P-C4'-P energy: -8.019
tors. eta vs tors. theta energy: -9.415
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -150.753713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.753713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.545159 (E_RNA)
where:
Base-Base interactions energy: -108.956
where: short stacking energy: -37.040
Base-Backbone interact. energy: 0.766
local terms energy: -45.354173
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -2.581
tors. eta vs tors. theta energy: 0.008
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -102.027582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.027582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.596819 (E_RNA)
where:
Base-Base interactions energy: -69.477
where: short stacking energy: -20.658
Base-Backbone interact. energy: -0.185
local terms energy: -42.820941
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -6.823
flat angles P-C4'-P energy: -6.246
tors. eta vs tors. theta energy: -1.036
Dist. restrs. and SS energy: 9.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -272.539948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.666948 (E_RNA)
where:
Base-Base interactions energy: -179.972
where: short stacking energy: -90.738
Base-Backbone interact. energy: -0.000
local terms energy: -92.694428
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -26.928
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: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -211.269703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.269703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.590130 (E_RNA)
where:
Base-Base interactions energy: -135.013
where: short stacking energy: -51.635
Base-Backbone interact. energy: -0.098
local terms energy: -76.478649
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -15.451
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: 7
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -225.091462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.573384 (E_RNA)
where:
Base-Base interactions energy: -145.374
where: short stacking energy: -61.086
Base-Backbone interact. energy: 1.676
local terms energy: -81.875755
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -18.423
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -16.561
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: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -204.569177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.569177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.590138 (E_RNA)
where:
Base-Base interactions energy: -131.763
where: short stacking energy: -53.622
Base-Backbone interact. energy: -0.639
local terms energy: -72.724956
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -17.141
flat angles C4'-P-C4' energy: -15.295
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -209.114547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.324548 (E_RNA)
where:
Base-Base interactions energy: -134.632
where: short stacking energy: -57.000
Base-Backbone interact. energy: -0.453
local terms energy: -75.239865
where:
bonds (distance) C4'-P energy: -10.286
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -19.159
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -172.648979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.648979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.286053 (E_RNA)
where:
Base-Base interactions energy: -115.195
where: short stacking energy: -40.793
Base-Backbone interact. energy: -1.194
local terms energy: -57.897008
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -10.947
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -9.257
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -141.701056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.701056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.572782 (E_RNA)
where:
Base-Base interactions energy: -84.991
where: short stacking energy: -31.598
Base-Backbone interact. energy: -0.004
local terms energy: -60.577718
where:
bonds (distance) C4'-P energy: -11.691
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -14.264
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 3.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -142.455365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.455365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.949104 (E_RNA)
where:
Base-Base interactions energy: -96.545
where: short stacking energy: -34.988
Base-Backbone interact. energy: -0.178
local terms energy: -47.225561
where:
bonds (distance) C4'-P energy: -11.982
bonds (distance) P-C4' energy: -10.123
flat angles C4'-P-C4' energy: -8.556
flat angles P-C4'-P energy: -6.516
tors. eta vs tors. theta energy: -10.049
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -276.250383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.250383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.342644 (E_RNA)
where:
Base-Base interactions energy: -187.851
where: short stacking energy: -89.020
Base-Backbone interact. energy: -0.000
local terms energy: -88.491330
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -14.778
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -28.216
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -214.137187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.137187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.321185 (E_RNA)
where:
Base-Base interactions energy: -138.927
where: short stacking energy: -58.246
Base-Backbone interact. energy: -0.236
local terms energy: -75.158100
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -18.515
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -15.114
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: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -230.369851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.369851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.446169 (E_RNA)
where:
Base-Base interactions energy: -145.574
where: short stacking energy: -64.949
Base-Backbone interact. energy: -0.335
local terms energy: -84.536838
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -20.339
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -16.829
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -204.367689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.367689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.237622 (E_RNA)
where:
Base-Base interactions energy: -135.998
where: short stacking energy: -59.071
Base-Backbone interact. energy: -1.231
local terms energy: -69.007838
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -14.295
flat angles C4'-P-C4' energy: -15.251
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -15.204
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -201.421325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.591823 (E_RNA)
where:
Base-Base interactions energy: -136.416
where: short stacking energy: -58.883
Base-Backbone interact. energy: -0.397
local terms energy: -64.778526
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -11.314
flat angles C4'-P-C4' energy: -12.641
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -15.782
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -178.340261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.250404 (E_RNA)
where:
Base-Base interactions energy: -113.250
where: short stacking energy: -40.096
Base-Backbone interact. energy: 0.425
local terms energy: -68.425684
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -10.243
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -140.528630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.799574 (E_RNA)
where:
Base-Base interactions energy: -81.830
where: short stacking energy: -33.974
Base-Backbone interact. energy: -0.190
local terms energy: -62.780217
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -14.048
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -7.790
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -167.734739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.734739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.581356 (E_RNA)
where:
Base-Base interactions energy: -108.309
where: short stacking energy: -50.836
Base-Backbone interact. energy: -1.496
local terms energy: -59.776378
where:
bonds (distance) C4'-P energy: -11.568
bonds (distance) P-C4' energy: -14.643
flat angles C4'-P-C4' energy: -15.845
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -11.343
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -278.498760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.698874 (E_RNA)
where:
Base-Base interactions energy: -187.039
where: short stacking energy: -90.341
Base-Backbone interact. energy: -0.001
local terms energy: -91.659052
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -28.901
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: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -230.904747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.904747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.229100 (E_RNA)
where:
Base-Base interactions energy: -152.161
where: short stacking energy: -60.390
Base-Backbone interact. energy: -0.359
local terms energy: -78.708475
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -17.111
Dist. restrs. and SS energy: 0.324 (S_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: 287
Temperature: 1.028571
Total energy: -208.699112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.699112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.146307 (E_RNA)
where:
Base-Base interactions energy: -140.957
where: short stacking energy: -56.263
Base-Backbone interact. energy: 2.396
local terms energy: -71.093177
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -11.043
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -13.419
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -199.252683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.252683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.698048 (E_RNA)
where:
Base-Base interactions energy: -124.890
where: short stacking energy: -54.581
Base-Backbone interact. energy: -0.732
local terms energy: -74.076628
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -13.529
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: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -185.568286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.847456 (E_RNA)
where:
Base-Base interactions energy: -120.177
where: short stacking energy: -46.207
Base-Backbone interact. energy: -0.993
local terms energy: -64.676705
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -19.049
flat angles C4'-P-C4' energy: -10.191
flat angles P-C4'-P energy: -9.128
tors. eta vs tors. theta energy: -11.912
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: 4
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -169.164421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.164421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.173497 (E_RNA)
where:
Base-Base interactions energy: -113.310
where: short stacking energy: -43.731
Base-Backbone interact. energy: -0.147
local terms energy: -60.716224
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -13.047
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -7.439
Dist. restrs. and SS energy: 5.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -128.900904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.900904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.770041 (E_RNA)
where:
Base-Base interactions energy: -83.065
where: short stacking energy: -23.398
Base-Backbone interact. energy: -0.440
local terms energy: -51.264850
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -11.412
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -0.185
Dist. restrs. and SS energy: 5.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -149.268067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.268067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.576398 (E_RNA)
where:
Base-Base interactions energy: -90.100
where: short stacking energy: -30.719
Base-Backbone interact. energy: -1.451
local terms energy: -60.348646
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -12.839
flat angles P-C4'-P energy: -6.982
tors. eta vs tors. theta energy: -7.144
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -278.443499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.443499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.544306 (E_RNA)
where:
Base-Base interactions energy: -183.852
where: short stacking energy: -86.737
Base-Backbone interact. energy: -0.001
local terms energy: -94.691041
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -28.367
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -225.436754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.436754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.504055 (E_RNA)
where:
Base-Base interactions energy: -144.899
where: short stacking energy: -60.480
Base-Backbone interact. energy: -0.257
local terms energy: -80.347918
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -15.781
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: 5
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -205.537541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.225070 (E_RNA)
where:
Base-Base interactions energy: -135.365
where: short stacking energy: -58.441
Base-Backbone interact. energy: -0.174
local terms energy: -70.686127
where:
bonds (distance) C4'-P energy: -11.109
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -9.167
tors. eta vs tors. theta energy: -15.350
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -204.263261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.263261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.956172 (E_RNA)
where:
Base-Base interactions energy: -133.791
where: short stacking energy: -62.675
Base-Backbone interact. energy: -1.162
local terms energy: -71.003786
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -16.703
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -15.631
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -197.808035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.610002 (E_RNA)
where:
Base-Base interactions energy: -139.022
where: short stacking energy: -54.874
Base-Backbone interact. energy: -1.056
local terms energy: -58.532397
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -11.484
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -141.261398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.656750 (E_RNA)
where:
Base-Base interactions energy: -95.220
where: short stacking energy: -31.750
Base-Backbone interact. energy: -1.276
local terms energy: -46.160951
where:
bonds (distance) C4'-P energy: -9.240
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -9.150
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -1.711
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -118.152882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.152882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.071906 (E_RNA)
where:
Base-Base interactions energy: -76.282
where: short stacking energy: -28.597
Base-Backbone interact. energy: -0.122
local terms energy: -49.667591
where:
bonds (distance) C4'-P energy: -12.090
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -10.773
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -1.484
Dist. restrs. and SS energy: 7.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -105.656517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.656517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.431031 (E_RNA)
where:
Base-Base interactions energy: -73.108
where: short stacking energy: -35.859
Base-Backbone interact. energy: -0.219
local terms energy: -44.446469
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -11.750
flat angles C4'-P-C4' energy: -9.827
flat angles P-C4'-P energy: -1.499
tors. eta vs tors. theta energy: -7.664
Dist. restrs. and SS energy: 11.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -278.992566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.992566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.585029 (E_RNA)
where:
Base-Base interactions energy: -185.581
where: short stacking energy: -92.374
Base-Backbone interact. energy: -0.004
local terms energy: -94.000020
where:
bonds (distance) C4'-P energy: -18.008
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -29.362
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -222.289508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.289508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.336637 (E_RNA)
where:
Base-Base interactions energy: -150.757
where: short stacking energy: -56.943
Base-Backbone interact. energy: -0.429
local terms energy: -71.151318
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -14.401
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -14.482
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: 5
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -216.540069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.426728 (E_RNA)
where:
Base-Base interactions energy: -139.878
where: short stacking energy: -56.336
Base-Backbone interact. energy: -0.495
local terms energy: -77.054121
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -14.180
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -18.646
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -200.933883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.933883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.208245 (E_RNA)
where:
Base-Base interactions energy: -143.427
where: short stacking energy: -54.743
Base-Backbone interact. energy: -0.583
local terms energy: -57.198479
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -14.742
flat angles C4'-P-C4' energy: -10.566
flat angles P-C4'-P energy: -6.788
tors. eta vs tors. theta energy: -9.745
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: 1
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -197.501551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.501551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.108313 (E_RNA)
where:
Base-Base interactions energy: -130.290
where: short stacking energy: -55.470
Base-Backbone interact. energy: -0.276
local terms energy: -68.542178
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -13.153
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -14.629
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: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -126.228068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.228068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.486079 (E_RNA)
where:
Base-Base interactions energy: -91.986
where: short stacking energy: -37.771
Base-Backbone interact. energy: -1.190
local terms energy: -38.310058
where:
bonds (distance) C4'-P energy: -7.731
bonds (distance) P-C4' energy: -16.845
flat angles C4'-P-C4' energy: -7.251
flat angles P-C4'-P energy: -5.067
tors. eta vs tors. theta energy: -1.417
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -145.480015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.480015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.099716 (E_RNA)
where:
Base-Base interactions energy: -98.918
where: short stacking energy: -37.607
Base-Backbone interact. energy: 0.413
local terms energy: -51.594999
where:
bonds (distance) C4'-P energy: -11.019
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -9.690
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -5.378
Dist. restrs. and SS energy: 4.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -97.379275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.379275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.601564 (E_RNA)
where:
Base-Base interactions energy: -63.145
where: short stacking energy: -26.458
Base-Backbone interact. energy: -0.422
local terms energy: -44.034561
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -9.932
flat angles P-C4'-P energy: -3.783
tors. eta vs tors. theta energy: -2.709
Dist. restrs. and SS energy: 10.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -278.645437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.023204 (E_RNA)
where:
Base-Base interactions energy: -187.479
where: short stacking energy: -90.154
Base-Backbone interact. energy: -0.001
local terms energy: -91.655297
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -27.134
Dist. restrs. and SS energy: 0.378 (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: 7
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -211.875907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.875907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.367870 (E_RNA)
where:
Base-Base interactions energy: -145.709
where: short stacking energy: -53.592
Base-Backbone interact. energy: -0.330
local terms energy: -68.329801
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -15.538
flat angles C4'-P-C4' energy: -15.424
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -10.917
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -210.549559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.147630 (E_RNA)
where:
Base-Base interactions energy: -135.417
where: short stacking energy: -58.752
Base-Backbone interact. energy: -0.374
local terms energy: -75.899486
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -15.432
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -15.429
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -192.721664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.354500 (E_RNA)
where:
Base-Base interactions energy: -134.604
where: short stacking energy: -54.516
Base-Backbone interact. energy: -0.260
local terms energy: -58.490513
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -9.135
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -9.798
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -196.850344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.850344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.525801 (E_RNA)
where:
Base-Base interactions energy: -125.298
where: short stacking energy: -54.738
Base-Backbone interact. energy: -0.600
local terms energy: -72.628003
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -12.687
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -8.239
tors. eta vs tors. theta energy: -14.606
Dist. restrs. and SS energy: 1.675 (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: 290
Temperature: 1.221429
Total energy: -131.084532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.084532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.051148 (E_RNA)
where:
Base-Base interactions energy: -84.312
where: short stacking energy: -25.103
Base-Backbone interact. energy: -0.463
local terms energy: -54.276012
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -13.177
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -7.417
tors. eta vs tors. theta energy: -3.271
Dist. restrs. and SS energy: 7.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -111.530479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.530479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.533832 (E_RNA)
where:
Base-Base interactions energy: -64.561
where: short stacking energy: -22.158
Base-Backbone interact. energy: -0.097
local terms energy: -54.921418
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -7.810
tors. eta vs tors. theta energy: -2.017
Dist. restrs. and SS energy: 8.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -129.113477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.113477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.369983 (E_RNA)
where:
Base-Base interactions energy: -75.888
where: short stacking energy: -26.903
Base-Backbone interact. energy: -0.748
local terms energy: -53.734530
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -14.496
flat angles C4'-P-C4' energy: -9.505
flat angles P-C4'-P energy: -5.607
tors. eta vs tors. theta energy: -7.573
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: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -281.090112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.103547 (E_RNA)
where:
Base-Base interactions energy: -189.982
where: short stacking energy: -89.897
Base-Backbone interact. energy: -0.000
local terms energy: -91.641513
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -18.787
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -27.048
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -223.740831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.759013 (E_RNA)
where:
Base-Base interactions energy: -147.970
where: short stacking energy: -65.075
Base-Backbone interact. energy: -0.176
local terms energy: -76.399506
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -16.131
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -10.446
tors. eta vs tors. theta energy: -15.917
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -206.309126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.299606 (E_RNA)
where:
Base-Base interactions energy: -143.512
where: short stacking energy: -52.897
Base-Backbone interact. energy: -0.162
local terms energy: -65.101254
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -10.304
flat angles C4'-P-C4' energy: -11.416
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -193.694610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.694610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.261400 (E_RNA)
where:
Base-Base interactions energy: -129.019
where: short stacking energy: -52.788
Base-Backbone interact. energy: -0.297
local terms energy: -64.945028
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -11.533
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -15.709
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -181.068090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.429069 (E_RNA)
where:
Base-Base interactions energy: -120.676
where: short stacking energy: -38.594
Base-Backbone interact. energy: -0.716
local terms energy: -61.078671
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -7.031
tors. eta vs tors. theta energy: -6.952
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -131.988973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.988973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.533971 (E_RNA)
where:
Base-Base interactions energy: -83.662
where: short stacking energy: -34.768
Base-Backbone interact. energy: 1.705
local terms energy: -60.948549
where:
bonds (distance) C4'-P energy: -11.885
bonds (distance) P-C4' energy: -17.342
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -7.201
Dist. restrs. and SS energy: 10.545 (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: 291
Temperature: 1.285714
Total energy: -122.003834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.478267 (E_RNA)
where:
Base-Base interactions energy: -76.586
where: short stacking energy: -32.664
Base-Backbone interact. energy: -1.546
local terms energy: -51.346383
where:
bonds (distance) C4'-P energy: -11.791
bonds (distance) P-C4' energy: -16.232
flat angles C4'-P-C4' energy: -9.664
flat angles P-C4'-P energy: -8.702
tors. eta vs tors. theta energy: -4.958
Dist. restrs. and SS energy: 7.474 (S_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: 291
Temperature: 1.350000
Total energy: -163.293390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.293390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.360424 (E_RNA)
where:
Base-Base interactions energy: -106.111
where: short stacking energy: -35.023
Base-Backbone interact. energy: 0.494
local terms energy: -59.743491
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -4.431
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -268.059207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.059207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.336587 (E_RNA)
where:
Base-Base interactions energy: -171.904
where: short stacking energy: -87.247
Base-Backbone interact. energy: -0.003
local terms energy: -97.214310
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -27.879
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -226.814886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.814886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.038853 (E_RNA)
where:
Base-Base interactions energy: -146.640
where: short stacking energy: -64.894
Base-Backbone interact. energy: -0.230
local terms energy: -81.293583
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -15.113
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -192.923980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.923980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.583344 (E_RNA)
where:
Base-Base interactions energy: -124.208
where: short stacking energy: -53.339
Base-Backbone interact. energy: -0.387
local terms energy: -68.987940
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -16.700
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -8.640
tors. eta vs tors. theta energy: -12.864
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: 4, replica: 7
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -200.732511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.732511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.046183 (E_RNA)
where:
Base-Base interactions energy: -133.921
where: short stacking energy: -50.758
Base-Backbone interact. energy: -0.256
local terms energy: -67.646575
where:
bonds (distance) C4'-P energy: -12.764
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -15.393
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -13.864
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -188.209623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.209623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.148521 (E_RNA)
where:
Base-Base interactions energy: -121.582
where: short stacking energy: -45.820
Base-Backbone interact. energy: -1.047
local terms energy: -67.519442
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -21.457
flat angles C4'-P-C4' energy: -9.020
flat angles P-C4'-P energy: -11.538
tors. eta vs tors. theta energy: -8.702
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -150.125719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.115639 (E_RNA)
where:
Base-Base interactions energy: -104.014
where: short stacking energy: -26.403
Base-Backbone interact. energy: -0.065
local terms energy: -50.394346
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -13.728
flat angles P-C4'-P energy: -8.609
tors. eta vs tors. theta energy: 0.002
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -155.942691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.848775 (E_RNA)
where:
Base-Base interactions energy: -111.553
where: short stacking energy: -44.301
Base-Backbone interact. energy: -0.850
local terms energy: -45.445856
where:
bonds (distance) C4'-P energy: -11.035
bonds (distance) P-C4' energy: -12.119
flat angles C4'-P-C4' energy: -11.415
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: -4.665
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -112.655267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.655267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.144719 (E_RNA)
where:
Base-Base interactions energy: -69.890
where: short stacking energy: -16.016
Base-Backbone interact. energy: -0.683
local terms energy: -45.571727
where:
bonds (distance) C4'-P energy: -5.848
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -11.109
flat angles P-C4'-P energy: -8.320
tors. eta vs tors. theta energy: -1.965
Dist. restrs. and SS energy: 3.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -272.218453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.218453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.395315 (E_RNA)
where:
Base-Base interactions energy: -183.199
where: short stacking energy: -89.890
Base-Backbone interact. energy: -0.001
local terms energy: -89.195479
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -25.597
Dist. restrs. and SS energy: 0.177 (S_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: 293
Temperature: 0.964286
Total energy: -222.891250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.062570 (E_RNA)
where:
Base-Base interactions energy: -144.966
where: short stacking energy: -68.351
Base-Backbone interact. energy: -0.080
local terms energy: -79.456686
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -19.117
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -12.989
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -219.122831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.122831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.259634 (E_RNA)
where:
Base-Base interactions energy: -142.348
where: short stacking energy: -59.176
Base-Backbone interact. energy: -0.244
local terms energy: -76.667586
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -13.794
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -14.112
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -212.925052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.499933 (E_RNA)
where:
Base-Base interactions energy: -142.170
where: short stacking energy: -64.746
Base-Backbone interact. energy: -0.135
local terms energy: -71.194593
where:
bonds (distance) C4'-P energy: -15.358
bonds (distance) P-C4' energy: -10.909
flat angles C4'-P-C4' energy: -18.769
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -14.426
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -196.509642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.474347 (E_RNA)
where:
Base-Base interactions energy: -130.757
where: short stacking energy: -57.532
Base-Backbone interact. energy: -0.554
local terms energy: -66.162827
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -14.524
flat angles C4'-P-C4' energy: -14.654
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -9.752
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -180.301134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.301134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.177890 (E_RNA)
where:
Base-Base interactions energy: -121.787
where: short stacking energy: -47.505
Base-Backbone interact. energy: -0.569
local terms energy: -59.821649
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -10.475
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -9.575
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -148.356260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.883554 (E_RNA)
where:
Base-Base interactions energy: -94.085
where: short stacking energy: -38.142
Base-Backbone interact. energy: -0.068
local terms energy: -55.730800
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -15.868
flat angles C4'-P-C4' energy: -8.826
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -7.111
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -132.655886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.655886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.275005 (E_RNA)
where:
Base-Base interactions energy: -91.428
where: short stacking energy: -29.323
Base-Backbone interact. energy: 0.625
local terms energy: -44.472370
where:
bonds (distance) C4'-P energy: -5.829
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -10.562
flat angles P-C4'-P energy: -6.110
tors. eta vs tors. theta energy: -3.727
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -274.141681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.141681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.411820 (E_RNA)
where:
Base-Base interactions energy: -183.893
where: short stacking energy: -89.715
Base-Backbone interact. energy: -0.000
local terms energy: -90.518448
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -15.679
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -28.490
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -211.664434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.664434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.781158 (E_RNA)
where:
Base-Base interactions energy: -143.805
where: short stacking energy: -61.999
Base-Backbone interact. energy: -0.169
local terms energy: -69.249320
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -12.835
flat angles C4'-P-C4' energy: -15.796
flat angles P-C4'-P energy: -8.519
tors. eta vs tors. theta energy: -15.794
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -222.836921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.836921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.019772 (E_RNA)
where:
Base-Base interactions energy: -150.231
where: short stacking energy: -67.072
Base-Backbone interact. energy: -0.169
local terms energy: -72.619932
where:
bonds (distance) C4'-P energy: -12.812
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: -17.590
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -201.552954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.552954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.272644 (E_RNA)
where:
Base-Base interactions energy: -136.656
where: short stacking energy: -52.525
Base-Backbone interact. energy: -0.147
local terms energy: -65.469536
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -11.914
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -197.676805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.676805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.551560 (E_RNA)
where:
Base-Base interactions energy: -124.611
where: short stacking energy: -47.864
Base-Backbone interact. energy: -0.739
local terms energy: -73.201171
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -11.283
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -172.345430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.532736 (E_RNA)
where:
Base-Base interactions energy: -121.117
where: short stacking energy: -44.305
Base-Backbone interact. energy: -0.751
local terms energy: -52.301841
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -9.437
flat angles P-C4'-P energy: -3.522
tors. eta vs tors. theta energy: -9.943
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -147.028365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.028365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.255048 (E_RNA)
where:
Base-Base interactions energy: -89.318
where: short stacking energy: -31.017
Base-Backbone interact. energy: -0.205
local terms energy: -58.731614
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -10.848
flat angles P-C4'-P energy: -7.747
tors. eta vs tors. theta energy: -7.817
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: 8, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -157.226030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.477778 (E_RNA)
where:
Base-Base interactions energy: -114.518
where: short stacking energy: -38.784
Base-Backbone interact. energy: -0.233
local terms energy: -43.726395
where:
bonds (distance) C4'-P energy: -12.054
bonds (distance) P-C4' energy: -10.807
flat angles C4'-P-C4' energy: -5.573
flat angles P-C4'-P energy: -6.490
tors. eta vs tors. theta energy: -8.803
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: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -278.512532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.849285 (E_RNA)
where:
Base-Base interactions energy: -193.473
where: short stacking energy: -90.868
Base-Backbone interact. energy: -0.000
local terms energy: -85.605322
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -12.514
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -26.521
Dist. restrs. and SS energy: 0.337 (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: 1
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -216.070619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.070619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.662907 (E_RNA)
where:
Base-Base interactions energy: -142.545
where: short stacking energy: -59.145
Base-Backbone interact. energy: -0.603
local terms energy: -73.515083
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -10.865
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -16.949
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -215.958298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.958298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.184329 (E_RNA)
where:
Base-Base interactions energy: -145.514
where: short stacking energy: -64.598
Base-Backbone interact. energy: -0.116
local terms energy: -72.968490
where:
bonds (distance) C4'-P energy: -17.118
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -11.545
tors. eta vs tors. theta energy: -13.667
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -197.500378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.971128 (E_RNA)
where:
Base-Base interactions energy: -131.090
where: short stacking energy: -49.617
Base-Backbone interact. energy: -1.277
local terms energy: -65.604242
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -18.445
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -8.788
tors. eta vs tors. theta energy: -9.136
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -193.702476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.374302 (E_RNA)
where:
Base-Base interactions energy: -129.356
where: short stacking energy: -51.047
Base-Backbone interact. energy: -0.223
local terms energy: -65.795280
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -14.916
flat angles C4'-P-C4' energy: -13.288
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -11.879
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -158.198912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.190837 (E_RNA)
where:
Base-Base interactions energy: -104.648
where: short stacking energy: -39.486
Base-Backbone interact. energy: -0.146
local terms energy: -57.396558
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -8.281
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -14.750
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -146.287227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.287227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.066051 (E_RNA)
where:
Base-Base interactions energy: -98.744
where: short stacking energy: -29.423
Base-Backbone interact. energy: 0.355
local terms energy: -50.434864
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -14.533
flat angles P-C4'-P energy: -2.899
tors. eta vs tors. theta energy: -5.476
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -178.761725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.761725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.551981 (E_RNA)
where:
Base-Base interactions energy: -123.698
where: short stacking energy: -43.367
Base-Backbone interact. energy: -0.624
local terms energy: -55.230492
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -7.304
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -9.947
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: 1, replica: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -275.259815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.070144 (E_RNA)
where:
Base-Base interactions energy: -180.846
where: short stacking energy: -88.405
Base-Backbone interact. energy: -0.000
local terms energy: -95.359221
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -28.627
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -215.303352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.303352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.198510 (E_RNA)
where:
Base-Base interactions energy: -138.647
where: short stacking energy: -60.927
Base-Backbone interact. energy: -0.559
local terms energy: -77.992343
where:
bonds (distance) C4'-P energy: -11.673
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -18.177
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -215.758176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.796078 (E_RNA)
where:
Base-Base interactions energy: -139.157
where: short stacking energy: -55.704
Base-Backbone interact. energy: -0.140
local terms energy: -77.186319
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -17.499
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -201.591531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.591531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.545152 (E_RNA)
where:
Base-Base interactions energy: -127.428
where: short stacking energy: -47.232
Base-Backbone interact. energy: -1.417
local terms energy: -73.700788
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -16.225
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -13.780
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -211.322210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.322210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.374226 (E_RNA)
where:
Base-Base interactions energy: -135.492
where: short stacking energy: -53.472
Base-Backbone interact. energy: 1.216
local terms energy: -77.098229
where:
bonds (distance) C4'-P energy: -10.352
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -18.646
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -144.689743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.015319 (E_RNA)
where:
Base-Base interactions energy: -93.898
where: short stacking energy: -38.318
Base-Backbone interact. energy: -0.240
local terms energy: -62.214128
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -5.373
Dist. restrs. and SS energy: 10.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -170.302137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.564914 (E_RNA)
where:
Base-Base interactions energy: -113.446
where: short stacking energy: -34.393
Base-Backbone interact. energy: -0.713
local terms energy: -58.405426
where:
bonds (distance) C4'-P energy: -9.807
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -15.603
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -8.250
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -146.357551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.357551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.118309 (E_RNA)
where:
Base-Base interactions energy: -105.565
where: short stacking energy: -38.619
Base-Backbone interact. energy: 1.971
local terms energy: -45.367434
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -6.566
flat angles C4'-P-C4' energy: -6.328
flat angles P-C4'-P energy: -8.136
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -276.584399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.584399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.656379 (E_RNA)
where:
Base-Base interactions energy: -184.838
where: short stacking energy: -91.267
Base-Backbone interact. energy: -0.001
local terms energy: -91.817457
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -27.187
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -222.234310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.234310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.326901 (E_RNA)
where:
Base-Base interactions energy: -149.271
where: short stacking energy: -60.153
Base-Backbone interact. energy: -0.210
local terms energy: -72.975549
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -18.965
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -14.406
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -208.669623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.812924 (E_RNA)
where:
Base-Base interactions energy: -143.260
where: short stacking energy: -60.938
Base-Backbone interact. energy: -0.080
local terms energy: -66.965554
where:
bonds (distance) C4'-P energy: -8.712
bonds (distance) P-C4' energy: -14.829
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -13.899
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -211.081182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.266878 (E_RNA)
where:
Base-Base interactions energy: -138.010
where: short stacking energy: -55.927
Base-Backbone interact. energy: -0.204
local terms energy: -73.052832
where:
bonds (distance) C4'-P energy: -10.079
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -19.348
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -16.438
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: 8
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -203.560907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.560907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.009637 (E_RNA)
where:
Base-Base interactions energy: -133.512
where: short stacking energy: -52.102
Base-Backbone interact. energy: -0.895
local terms energy: -69.601821
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -12.291
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -12.120
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: 297
Temperature: 1.221429
Total energy: -174.684727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.684727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.156428 (E_RNA)
where:
Base-Base interactions energy: -116.362
where: short stacking energy: -41.810
Base-Backbone interact. energy: -0.563
local terms energy: -58.232068
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -13.362
flat angles C4'-P-C4' energy: -12.783
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -8.644
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: 6
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -147.640915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.640915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.932368 (E_RNA)
where:
Base-Base interactions energy: -91.181
where: short stacking energy: -33.373
Base-Backbone interact. energy: 0.011
local terms energy: -62.312718
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -12.135
flat angles C4'-P-C4' energy: -10.528
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -11.348
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -119.942797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.942797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.975773 (E_RNA)
where:
Base-Base interactions energy: -78.890
where: short stacking energy: -25.436
Base-Backbone interact. energy: 2.433
local terms energy: -47.608251
where:
bonds (distance) C4'-P energy: -7.177
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: -6.962
tors. eta vs tors. theta energy: -4.923
Dist. restrs. and SS energy: 4.033 (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: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -270.238608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.238608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.238608 (E_RNA)
where:
Base-Base interactions energy: -180.619
where: short stacking energy: -84.693
Base-Backbone interact. energy: -0.000
local terms energy: -89.619288
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -19.285
flat angles P-C4'-P energy: -12.955
tors. eta vs tors. theta energy: -26.287
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: 1
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -228.841030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.841030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.062200 (E_RNA)
where:
Base-Base interactions energy: -148.921
where: short stacking energy: -63.759
Base-Backbone interact. energy: -0.350
local terms energy: -80.030254
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -15.084
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -217.330593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.708013 (E_RNA)
where:
Base-Base interactions energy: -140.274
where: short stacking energy: -59.776
Base-Backbone interact. energy: -0.255
local terms energy: -77.178996
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -13.543
flat angles C4'-P-C4' energy: -18.697
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -17.126
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: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -208.711094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.854395 (E_RNA)
where:
Base-Base interactions energy: -142.748
where: short stacking energy: -58.209
Base-Backbone interact. energy: -0.054
local terms energy: -67.545525
where:
bonds (distance) C4'-P energy: -6.953
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -13.144
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -192.717617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.256104 (E_RNA)
where:
Base-Base interactions energy: -128.404
where: short stacking energy: -46.887
Base-Backbone interact. energy: 0.321
local terms energy: -65.173183
where:
bonds (distance) C4'-P energy: -12.761
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -8.650
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: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -170.363791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.363791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.879171 (E_RNA)
where:
Base-Base interactions energy: -113.231
where: short stacking energy: -38.339
Base-Backbone interact. energy: 1.987
local terms energy: -61.634458
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -6.278
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: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -150.667520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.106435 (E_RNA)
where:
Base-Base interactions energy: -103.384
where: short stacking energy: -43.572
Base-Backbone interact. energy: -0.042
local terms energy: -51.055743
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -11.917
flat angles C4'-P-C4' energy: -9.392
flat angles P-C4'-P energy: -1.465
tors. eta vs tors. theta energy: -11.414
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -141.617624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.617624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.649217 (E_RNA)
where:
Base-Base interactions energy: -92.890
where: short stacking energy: -42.328
Base-Backbone interact. energy: -0.504
local terms energy: -56.284608
where:
bonds (distance) C4'-P energy: -4.794
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -12.448
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -11.908
Dist. restrs. and SS energy: 8.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -274.565949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.565949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.853844 (E_RNA)
where:
Base-Base interactions energy: -183.506
where: short stacking energy: -85.363
Base-Backbone interact. energy: -0.017
local terms energy: -91.331091
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -28.199
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -234.098575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.273025 (E_RNA)
where:
Base-Base interactions energy: -151.973
where: short stacking energy: -65.796
Base-Backbone interact. energy: -0.211
local terms energy: -82.089234
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -18.285
flat angles P-C4'-P energy: -10.688
tors. eta vs tors. theta energy: -19.183
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: 1
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -228.408792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.408792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.685026 (E_RNA)
where:
Base-Base interactions energy: -144.584
where: short stacking energy: -69.686
Base-Backbone interact. energy: -0.229
local terms energy: -83.872471
where:
bonds (distance) C4'-P energy: -9.794
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -19.301
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -22.133
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: 8
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -201.112188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.112188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.723039 (E_RNA)
where:
Base-Base interactions energy: -134.073
where: short stacking energy: -52.185
Base-Backbone interact. energy: 0.083
local terms energy: -67.732806
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: -11.287
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -190.406480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.406480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.888848 (E_RNA)
where:
Base-Base interactions energy: -126.114
where: short stacking energy: -48.957
Base-Backbone interact. energy: 0.582
local terms energy: -65.356853
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -9.886
flat angles P-C4'-P energy: -7.457
tors. eta vs tors. theta energy: -14.233
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -170.485317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.485317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.674713 (E_RNA)
where:
Base-Base interactions energy: -110.416
where: short stacking energy: -42.229
Base-Backbone interact. energy: 2.031
local terms energy: -62.343332
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -7.717
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -7.258
Dist. restrs. and SS energy: 0.189 (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: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -142.000039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.088118 (E_RNA)
where:
Base-Base interactions energy: -92.475
where: short stacking energy: -44.304
Base-Backbone interact. energy: 0.659
local terms energy: -53.628131
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -8.047
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -7.355
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -167.222735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.222735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.080829 (E_RNA)
where:
Base-Base interactions energy: -110.447
where: short stacking energy: -50.121
Base-Backbone interact. energy: -0.265
local terms energy: -58.368198
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -13.097
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -9.758
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -265.461885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.461885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.671747 (E_RNA)
where:
Base-Base interactions energy: -177.833
where: short stacking energy: -93.559
Base-Backbone interact. energy: -0.031
local terms energy: -87.807810
where:
bonds (distance) C4'-P energy: -12.595
bonds (distance) P-C4' energy: -17.068
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -25.116
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: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -226.366594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.789014 (E_RNA)
where:
Base-Base interactions energy: -149.608
where: short stacking energy: -62.972
Base-Backbone interact. energy: -0.371
local terms energy: -76.810063
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -15.393
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -213.520484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.520484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.830754 (E_RNA)
where:
Base-Base interactions energy: -138.714
where: short stacking energy: -55.195
Base-Backbone interact. energy: -0.555
local terms energy: -74.562651
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -16.314
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -13.732
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: 4, replica: 1
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -206.284726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.284726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.425038 (E_RNA)
where:
Base-Base interactions energy: -130.199
where: short stacking energy: -57.645
Base-Backbone interact. energy: 0.185
local terms energy: -81.701533
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -17.260
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -15.837
Dist. restrs. and SS energy: 5.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -184.057756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.323987 (E_RNA)
where:
Base-Base interactions energy: -121.722
where: short stacking energy: -43.450
Base-Backbone interact. energy: -0.437
local terms energy: -62.164793
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -5.944
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -189.883233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.883233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.203313 (E_RNA)
where:
Base-Base interactions energy: -128.848
where: short stacking energy: -49.823
Base-Backbone interact. energy: -0.267
local terms energy: -64.163092
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -7.923
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -164.657389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.657389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.352312 (E_RNA)
where:
Base-Base interactions energy: -113.209
where: short stacking energy: -41.018
Base-Backbone interact. energy: -1.672
local terms energy: -53.471552
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -7.595
flat angles C4'-P-C4' energy: -11.570
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -9.978
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -127.861353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.861353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.565149 (E_RNA)
where:
Base-Base interactions energy: -83.469
where: short stacking energy: -40.025
Base-Backbone interact. energy: -1.190
local terms energy: -50.010258
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -10.344
flat angles C4'-P-C4' energy: -8.780
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -2.915
Dist. restrs. and SS energy: 5.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -274.364437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.364437 (E_RNA)
where:
Base-Base interactions energy: -181.361
where: short stacking energy: -85.763
Base-Backbone interact. energy: -0.014
local terms energy: -92.988637
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -25.663
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: 7
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -235.371878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.737272 (E_RNA)
where:
Base-Base interactions energy: -154.117
where: short stacking energy: -66.411
Base-Backbone interact. energy: -0.236
local terms energy: -81.383635
where:
bonds (distance) C4'-P energy: -15.596
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -10.862
tors. eta vs tors. theta energy: -18.926
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -214.572538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.572538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.778605 (E_RNA)
where:
Base-Base interactions energy: -137.750
where: short stacking energy: -50.047
Base-Backbone interact. energy: -0.451
local terms energy: -77.578307
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -16.177
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -14.238
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -210.342569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.342569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.522366 (E_RNA)
where:
Base-Base interactions energy: -135.882
where: short stacking energy: -56.083
Base-Backbone interact. energy: -0.600
local terms energy: -74.039642
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -14.402
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -195.276341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.276341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.757815 (E_RNA)
where:
Base-Base interactions energy: -134.373
where: short stacking energy: -49.057
Base-Backbone interact. energy: -0.267
local terms energy: -61.117763
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -15.934
flat angles C4'-P-C4' energy: -14.362
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -7.855
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -194.915923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.154624 (E_RNA)
where:
Base-Base interactions energy: -128.292
where: short stacking energy: -53.931
Base-Backbone interact. energy: -0.210
local terms energy: -68.334142
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -12.871
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -14.299
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -133.887208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.290335 (E_RNA)
where:
Base-Base interactions energy: -87.959
where: short stacking energy: -28.889
Base-Backbone interact. energy: 2.218
local terms energy: -53.549160
where:
bonds (distance) C4'-P energy: -14.366
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -12.778
flat angles P-C4'-P energy: -8.430
tors. eta vs tors. theta energy: -3.225
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -98.200966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.850207 (E_RNA)
where:
Base-Base interactions energy: -62.689
where: short stacking energy: -20.469
Base-Backbone interact. energy: -0.259
local terms energy: -48.919299
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -11.351
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -1.273
Dist. restrs. and SS energy: 11.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -269.350969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.535509 (E_RNA)
where:
Base-Base interactions energy: -179.629
where: short stacking energy: -88.509
Base-Backbone interact. energy: -0.002
local terms energy: -89.903667
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -15.249
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -26.897
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -224.159833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.182196 (E_RNA)
where:
Base-Base interactions energy: -154.202
where: short stacking energy: -64.482
Base-Backbone interact. energy: -0.203
local terms energy: -69.776626
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -14.773
flat angles C4'-P-C4' energy: -10.443
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -14.712
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: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -217.480500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.026148 (E_RNA)
where:
Base-Base interactions energy: -143.418
where: short stacking energy: -63.595
Base-Backbone interact. energy: -0.593
local terms energy: -74.479760
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -14.306
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -17.844
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -219.364227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.364227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.176209 (E_RNA)
where:
Base-Base interactions energy: -142.129
where: short stacking energy: -62.304
Base-Backbone interact. energy: -0.373
local terms energy: -79.674209
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -13.363
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -19.654
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -193.899391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.899391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.803265 (E_RNA)
where:
Base-Base interactions energy: -128.966
where: short stacking energy: -45.973
Base-Backbone interact. energy: -0.137
local terms energy: -66.270563
where:
bonds (distance) C4'-P energy: -11.631
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -15.306
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -9.404
Dist. restrs. and SS energy: 0.904 (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: 2
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -166.531713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.531713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.005687 (E_RNA)
where:
Base-Base interactions energy: -115.881
where: short stacking energy: -36.162
Base-Backbone interact. energy: -0.161
local terms energy: -51.963573
where:
bonds (distance) C4'-P energy: -14.406
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -9.386
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -9.034
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: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -100.438207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.165519 (E_RNA)
where:
Base-Base interactions energy: -73.460
where: short stacking energy: -33.166
Base-Backbone interact. energy: -0.987
local terms energy: -39.360871
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -10.874
flat angles C4'-P-C4' energy: -10.698
flat angles P-C4'-P energy: -1.871
tors. eta vs tors. theta energy: -1.832
Dist. restrs. and SS energy: 10.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -125.711872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.711872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.509673 (E_RNA)
where:
Base-Base interactions energy: -78.975
where: short stacking energy: -17.055
Base-Backbone interact. energy: -0.718
local terms energy: -52.392674
where:
bonds (distance) C4'-P energy: -12.307
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -15.923
flat angles P-C4'-P energy: -4.595
tors. eta vs tors. theta energy: -3.863
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -274.483087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.483087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.651711 (E_RNA)
where:
Base-Base interactions energy: -187.823
where: short stacking energy: -93.571
Base-Backbone interact. energy: -0.002
local terms energy: -86.875568
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -10.440
flat angles C4'-P-C4' energy: -18.024
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -26.437
Dist. restrs. and SS energy: 0.169 (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: 7
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -227.399398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.399398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.497107 (E_RNA)
where:
Base-Base interactions energy: -143.274
where: short stacking energy: -60.622
Base-Backbone interact. energy: -0.287
local terms energy: -84.491368
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -18.908
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -18.950
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -217.762111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.762111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.158766 (E_RNA)
where:
Base-Base interactions energy: -146.064
where: short stacking energy: -58.587
Base-Backbone interact. energy: -0.405
local terms energy: -71.989600
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -15.291
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -15.955
Dist. restrs. and SS energy: 0.397 (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: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -199.883852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.883852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.313966 (E_RNA)
where:
Base-Base interactions energy: -133.945
where: short stacking energy: -58.151
Base-Backbone interact. energy: -0.095
local terms energy: -67.877854
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -14.354
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -8.148
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -216.159982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.159982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.485881 (E_RNA)
where:
Base-Base interactions energy: -140.890
where: short stacking energy: -55.332
Base-Backbone interact. energy: -0.384
local terms energy: -75.212015
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -13.910
tors. eta vs tors. theta energy: -14.152
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -197.967554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.967554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.269510 (E_RNA)
where:
Base-Base interactions energy: -126.743
where: short stacking energy: -46.502
Base-Backbone interact. energy: 0.911
local terms energy: -72.437867
where:
bonds (distance) C4'-P energy: -13.715
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -12.593
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -108.567679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.567679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.969102 (E_RNA)
where:
Base-Base interactions energy: -68.791
where: short stacking energy: -32.418
Base-Backbone interact. energy: -0.727
local terms energy: -52.451475
where:
bonds (distance) C4'-P energy: -6.937
bonds (distance) P-C4' energy: -14.823
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -4.619
Dist. restrs. and SS energy: 13.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -127.975718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.354886 (E_RNA)
where:
Base-Base interactions energy: -81.474
where: short stacking energy: -31.803
Base-Backbone interact. energy: 0.205
local terms energy: -50.085736
where:
bonds (distance) C4'-P energy: -9.570
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -8.274
flat angles P-C4'-P energy: -7.953
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -269.428813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.202509 (E_RNA)
where:
Base-Base interactions energy: -181.876
where: short stacking energy: -89.472
Base-Backbone interact. energy: -0.001
local terms energy: -88.478087
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -27.573
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -229.685759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.685759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.895540 (E_RNA)
where:
Base-Base interactions energy: -146.603
where: short stacking energy: -62.375
Base-Backbone interact. energy: -0.268
local terms energy: -83.024654
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -17.682
flat angles P-C4'-P energy: -13.910
tors. eta vs tors. theta energy: -15.224
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -206.522200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.522200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.753429 (E_RNA)
where:
Base-Base interactions energy: -134.860
where: short stacking energy: -54.879
Base-Backbone interact. energy: -0.373
local terms energy: -71.520453
where:
bonds (distance) C4'-P energy: -14.071
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -9.542
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: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -209.649084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.141320 (E_RNA)
where:
Base-Base interactions energy: -132.054
where: short stacking energy: -62.955
Base-Backbone interact. energy: 0.242
local terms energy: -78.328642
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -13.946
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -19.722
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -188.027068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.027068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.465034 (E_RNA)
where:
Base-Base interactions energy: -123.039
where: short stacking energy: -45.327
Base-Backbone interact. energy: -1.485
local terms energy: -63.941436
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -9.972
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -11.054
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -192.441033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.441033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.537094 (E_RNA)
where:
Base-Base interactions energy: -130.029
where: short stacking energy: -50.695
Base-Backbone interact. energy: -0.738
local terms energy: -61.770846
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -9.493
flat angles C4'-P-C4' energy: -19.808
flat angles P-C4'-P energy: -5.995
tors. eta vs tors. theta energy: -14.567
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: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -159.579047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.947358 (E_RNA)
where:
Base-Base interactions energy: -111.520
where: short stacking energy: -37.872
Base-Backbone interact. energy: -0.181
local terms energy: -53.247258
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -10.135
flat angles C4'-P-C4' energy: -7.185
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -12.681
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -123.007300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.013284 (E_RNA)
where:
Base-Base interactions energy: -78.832
where: short stacking energy: -35.096
Base-Backbone interact. energy: -0.960
local terms energy: -53.221340
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -5.711
flat angles P-C4'-P energy: -10.250
tors. eta vs tors. theta energy: -4.492
Dist. restrs. and SS energy: 10.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -277.941068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.941068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.082188 (E_RNA)
where:
Base-Base interactions energy: -183.644
where: short stacking energy: -86.504
Base-Backbone interact. energy: -0.000
local terms energy: -94.437754
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -26.739
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -226.028306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.028306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.031098 (E_RNA)
where:
Base-Base interactions energy: -153.339
where: short stacking energy: -62.511
Base-Backbone interact. energy: 0.890
local terms energy: -73.581568
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -15.969
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -209.774298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.774298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.072541 (E_RNA)
where:
Base-Base interactions energy: -132.036
where: short stacking energy: -57.914
Base-Backbone interact. energy: 0.845
local terms energy: -80.070178
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -14.330
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -195.762188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.762188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.830497 (E_RNA)
where:
Base-Base interactions energy: -123.778
where: short stacking energy: -48.207
Base-Backbone interact. energy: 0.486
local terms energy: -74.538918
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -13.144
Dist. restrs. and SS energy: 2.068 (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: 1
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -199.001607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.070174 (E_RNA)
where:
Base-Base interactions energy: -129.059
where: short stacking energy: -49.963
Base-Backbone interact. energy: 0.197
local terms energy: -70.514242
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -13.963
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -183.147960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.147960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.401481 (E_RNA)
where:
Base-Base interactions energy: -114.077
where: short stacking energy: -38.545
Base-Backbone interact. energy: -0.528
local terms energy: -68.795944
where:
bonds (distance) C4'-P energy: -10.278
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -17.684
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -12.400
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: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -150.461844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.461844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.681526 (E_RNA)
where:
Base-Base interactions energy: -100.363
where: short stacking energy: -38.985
Base-Backbone interact. energy: 0.438
local terms energy: -58.096325
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -3.465
tors. eta vs tors. theta energy: -8.606
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -111.839887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.839887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.334305 (E_RNA)
where:
Base-Base interactions energy: -65.142
where: short stacking energy: -25.463
Base-Backbone interact. energy: -1.112
local terms energy: -55.080875
where:
bonds (distance) C4'-P energy: -11.528
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -8.733
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -7.691
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -278.783378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.170684 (E_RNA)
where:
Base-Base interactions energy: -187.274
where: short stacking energy: -89.983
Base-Backbone interact. energy: -0.001
local terms energy: -91.895831
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -25.687
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -213.731298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.731298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.132908 (E_RNA)
where:
Base-Base interactions energy: -144.918
where: short stacking energy: -62.591
Base-Backbone interact. energy: -0.161
local terms energy: -69.054213
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -6.007
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -16.898
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: 5
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -225.802407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.129411 (E_RNA)
where:
Base-Base interactions energy: -145.870
where: short stacking energy: -65.709
Base-Backbone interact. energy: -0.104
local terms energy: -81.541354
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -212.596346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.596346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.404951 (E_RNA)
where:
Base-Base interactions energy: -140.885
where: short stacking energy: -52.417
Base-Backbone interact. energy: -0.164
local terms energy: -72.355717
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -10.226
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -189.307944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.307944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.426332 (E_RNA)
where:
Base-Base interactions energy: -133.722
where: short stacking energy: -44.332
Base-Backbone interact. energy: -0.697
local terms energy: -55.007830
where:
bonds (distance) C4'-P energy: -10.628
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -10.623
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -4.718
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: 1
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -196.999274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.661378 (E_RNA)
where:
Base-Base interactions energy: -121.613
where: short stacking energy: -48.250
Base-Backbone interact. energy: -0.303
local terms energy: -75.745907
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -14.899
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -10.254
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -157.285142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.676481 (E_RNA)
where:
Base-Base interactions energy: -105.642
where: short stacking energy: -35.896
Base-Backbone interact. energy: 6.416
local terms energy: -66.450320
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -17.116
flat angles P-C4'-P energy: -8.222
tors. eta vs tors. theta energy: -9.452
Dist. restrs. and SS energy: 8.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -113.647236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.083613 (E_RNA)
where:
Base-Base interactions energy: -66.867
where: short stacking energy: -29.413
Base-Backbone interact. energy: -0.294
local terms energy: -52.077628
where:
bonds (distance) C4'-P energy: -14.198
bonds (distance) P-C4' energy: -12.422
flat angles C4'-P-C4' energy: -15.527
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -1.685
Dist. restrs. and SS energy: 5.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -272.743615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.118782 (E_RNA)
where:
Base-Base interactions energy: -184.367
where: short stacking energy: -87.439
Base-Backbone interact. energy: -0.000
local terms energy: -88.751620
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -17.994
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -214.322164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.322164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.090961 (E_RNA)
where:
Base-Base interactions energy: -142.665
where: short stacking energy: -67.518
Base-Backbone interact. energy: -0.047
local terms energy: -75.925408
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -14.818
flat angles P-C4'-P energy: -8.984
tors. eta vs tors. theta energy: -18.482
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -209.183899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.183899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.326292 (E_RNA)
where:
Base-Base interactions energy: -133.128
where: short stacking energy: -53.357
Base-Backbone interact. energy: 0.563
local terms energy: -76.761428
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -13.948
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -14.061
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -216.589449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.589449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.048027 (E_RNA)
where:
Base-Base interactions energy: -144.444
where: short stacking energy: -58.540
Base-Backbone interact. energy: -0.079
local terms energy: -72.525231
where:
bonds (distance) C4'-P energy: -14.066
bonds (distance) P-C4' energy: -15.799
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -10.073
tors. eta vs tors. theta energy: -15.908
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: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -185.316781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.316781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.695207 (E_RNA)
where:
Base-Base interactions energy: -126.131
where: short stacking energy: -46.351
Base-Backbone interact. energy: -0.962
local terms energy: -58.602799
where:
bonds (distance) C4'-P energy: -14.892
bonds (distance) P-C4' energy: -10.052
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -5.915
tors. eta vs tors. theta energy: -13.277
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: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -196.672925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.672925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.743189 (E_RNA)
where:
Base-Base interactions energy: -134.238
where: short stacking energy: -52.466
Base-Backbone interact. energy: -0.365
local terms energy: -63.140356
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -11.847
flat angles P-C4'-P energy: -4.242
tors. eta vs tors. theta energy: -11.732
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -147.198349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.198349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.378270 (E_RNA)
where:
Base-Base interactions energy: -103.650
where: short stacking energy: -40.728
Base-Backbone interact. energy: -0.665
local terms energy: -50.063382
where:
bonds (distance) C4'-P energy: -10.771
bonds (distance) P-C4' energy: -13.248
flat angles C4'-P-C4' energy: -10.529
flat angles P-C4'-P energy: -7.364
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -118.670589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.670589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.572141 (E_RNA)
where:
Base-Base interactions energy: -75.990
where: short stacking energy: -40.465
Base-Backbone interact. energy: 2.449
local terms energy: -54.030833
where:
bonds (distance) C4'-P energy: -8.071
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -15.006
flat angles P-C4'-P energy: -4.315
tors. eta vs tors. theta energy: -7.658
Dist. restrs. and SS energy: 8.902 (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: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -272.486205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.486205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.694817 (E_RNA)
where:
Base-Base interactions energy: -181.022
where: short stacking energy: -88.915
Base-Backbone interact. energy: -0.079
local terms energy: -91.943847
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -16.780
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -26.340
Dist. restrs. and SS energy: 0.209 (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: 5
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -221.269393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.955485 (E_RNA)
where:
Base-Base interactions energy: -148.510
where: short stacking energy: -63.359
Base-Backbone interact. energy: -0.013
local terms energy: -75.434449
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -14.484
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -15.035
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -216.076710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.076710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.755772 (E_RNA)
where:
Base-Base interactions energy: -152.335
where: short stacking energy: -62.861
Base-Backbone interact. energy: -0.957
local terms energy: -63.464467
where:
bonds (distance) C4'-P energy: -10.559
bonds (distance) P-C4' energy: -14.347
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -13.375
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -207.576345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.684751 (E_RNA)
where:
Base-Base interactions energy: -137.674
where: short stacking energy: -50.388
Base-Backbone interact. energy: 0.319
local terms energy: -70.328941
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -14.253
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -13.616
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: 5, replica: 1
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -189.726250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.045468 (E_RNA)
where:
Base-Base interactions energy: -130.210
where: short stacking energy: -45.187
Base-Backbone interact. energy: 0.362
local terms energy: -60.197509
where:
bonds (distance) C4'-P energy: -12.758
bonds (distance) P-C4' energy: -13.890
flat angles C4'-P-C4' energy: -11.459
flat angles P-C4'-P energy: -9.631
tors. eta vs tors. theta energy: -12.460
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: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -195.669009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.669009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.042525 (E_RNA)
where:
Base-Base interactions energy: -130.711
where: short stacking energy: -52.541
Base-Backbone interact. energy: -0.862
local terms energy: -64.468925
where:
bonds (distance) C4'-P energy: -11.456
bonds (distance) P-C4' energy: -12.621
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -13.144
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -144.079655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.206673 (E_RNA)
where:
Base-Base interactions energy: -87.146
where: short stacking energy: -35.361
Base-Backbone interact. energy: -0.415
local terms energy: -58.646117
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -13.800
flat angles P-C4'-P energy: -8.840
tors. eta vs tors. theta energy: -5.612
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -127.254732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.254732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.988000 (E_RNA)
where:
Base-Base interactions energy: -88.236
where: short stacking energy: -37.522
Base-Backbone interact. energy: 0.917
local terms energy: -53.669319
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -11.008
flat angles C4'-P-C4' energy: -13.141
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -4.309
Dist. restrs. and SS energy: 13.733 (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: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -274.265203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.265203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.423896 (E_RNA)
where:
Base-Base interactions energy: -184.290
where: short stacking energy: -87.784
Base-Backbone interact. energy: -0.000
local terms energy: -90.133281
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -16.838
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -26.056
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -218.352653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.352653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.352668 (E_RNA)
where:
Base-Base interactions energy: -143.504
where: short stacking energy: -53.754
Base-Backbone interact. energy: -0.327
local terms energy: -74.521716
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -18.099
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -11.189
tors. eta vs tors. theta energy: -13.697
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: 5
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -207.782718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.793242 (E_RNA)
where:
Base-Base interactions energy: -134.553
where: short stacking energy: -48.160
Base-Backbone interact. energy: -0.130
local terms energy: -76.900514
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -18.447
flat angles C4'-P-C4' energy: -19.369
flat angles P-C4'-P energy: -9.872
tors. eta vs tors. theta energy: -14.131
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -212.842977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.842977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.160930 (E_RNA)
where:
Base-Base interactions energy: -137.836
where: short stacking energy: -58.784
Base-Backbone interact. energy: -0.377
local terms energy: -74.947664
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -16.989
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -14.071
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -165.493186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.493186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.056666 (E_RNA)
where:
Base-Base interactions energy: -109.009
where: short stacking energy: -47.725
Base-Backbone interact. energy: -0.138
local terms energy: -56.909858
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -6.252
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -7.463
tors. eta vs tors. theta energy: -14.843
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: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -192.396361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.396361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.881239 (E_RNA)
where:
Base-Base interactions energy: -129.351
where: short stacking energy: -54.824
Base-Backbone interact. energy: -0.724
local terms energy: -62.806031
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -10.581
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -8.726
tors. eta vs tors. theta energy: -10.228
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: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -138.210251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.767308 (E_RNA)
where:
Base-Base interactions energy: -81.546
where: short stacking energy: -26.579
Base-Backbone interact. energy: -0.519
local terms energy: -59.702918
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -13.625
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -2.435
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -114.310775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.310775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.535774 (E_RNA)
where:
Base-Base interactions energy: -68.094
where: short stacking energy: -24.725
Base-Backbone interact. energy: -0.073
local terms energy: -50.369261
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -12.350
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -1.247
Dist. restrs. and SS energy: 4.225 (S_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: 310
Temperature: 0.900000
Total energy: -278.115399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.115399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.400775 (E_RNA)
where:
Base-Base interactions energy: -192.595
where: short stacking energy: -93.460
Base-Backbone interact. energy: -0.000
local terms energy: -85.805812
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -26.039
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -221.079010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.079010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.176796 (E_RNA)
where:
Base-Base interactions energy: -144.842
where: short stacking energy: -57.941
Base-Backbone interact. energy: -0.230
local terms energy: -76.104653
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -14.590
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: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -223.699354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.699354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.130532 (E_RNA)
where:
Base-Base interactions energy: -146.989
where: short stacking energy: -59.686
Base-Backbone interact. energy: -0.382
local terms energy: -76.759371
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -13.329
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -197.017228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.017228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.242808 (E_RNA)
where:
Base-Base interactions energy: -128.828
where: short stacking energy: -61.213
Base-Backbone interact. energy: -0.267
local terms energy: -69.350186
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -15.021
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -8.143
tors. eta vs tors. theta energy: -14.220
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -193.800914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.800914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.524160 (E_RNA)
where:
Base-Base interactions energy: -131.063
where: short stacking energy: -52.156
Base-Backbone interact. energy: -0.703
local terms energy: -62.757607
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -10.581
flat angles C4'-P-C4' energy: -16.506
flat angles P-C4'-P energy: -7.256
tors. eta vs tors. theta energy: -10.910
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: 6, replica: 1
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -180.927676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.927676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.236604 (E_RNA)
where:
Base-Base interactions energy: -116.251
where: short stacking energy: -41.972
Base-Backbone interact. energy: -0.203
local terms energy: -64.782985
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -13.726
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -11.145
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -159.688743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.688743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.097445 (E_RNA)
where:
Base-Base interactions energy: -105.009
where: short stacking energy: -38.400
Base-Backbone interact. energy: -0.065
local terms energy: -58.415603
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -13.546
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: -12.824
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -130.051042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.051042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.448444 (E_RNA)
where:
Base-Base interactions energy: -78.387
where: short stacking energy: -36.035
Base-Backbone interact. energy: -1.247
local terms energy: -60.863000
where:
bonds (distance) C4'-P energy: -9.465
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -16.681
flat angles P-C4'-P energy: -7.313
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 10.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -274.514736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.514736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.739031 (E_RNA)
where:
Base-Base interactions energy: -182.336
where: short stacking energy: -85.888
Base-Backbone interact. energy: -0.001
local terms energy: -92.402234
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -20.241
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -25.634
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: 7
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -224.628393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.628393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.047184 (E_RNA)
where:
Base-Base interactions energy: -140.316
where: short stacking energy: -63.795
Base-Backbone interact. energy: -0.453
local terms energy: -85.278591
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -13.219
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -200.916575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.916575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.899576 (E_RNA)
where:
Base-Base interactions energy: -138.849
where: short stacking energy: -60.039
Base-Backbone interact. energy: -0.013
local terms energy: -63.037396
where:
bonds (distance) C4'-P energy: -11.372
bonds (distance) P-C4' energy: -9.943
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -9.380
tors. eta vs tors. theta energy: -16.555
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -199.821753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.072028 (E_RNA)
where:
Base-Base interactions energy: -135.941
where: short stacking energy: -47.967
Base-Backbone interact. energy: -0.608
local terms energy: -63.522279
where:
bonds (distance) C4'-P energy: -13.072
bonds (distance) P-C4' energy: -11.330
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -14.056
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: 5
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -194.561660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.985426 (E_RNA)
where:
Base-Base interactions energy: -129.718
where: short stacking energy: -54.484
Base-Backbone interact. energy: -0.030
local terms energy: -68.759153
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -15.398
flat angles C4'-P-C4' energy: -14.739
flat angles P-C4'-P energy: -9.658
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.522 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -161.826588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.826588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.239528 (E_RNA)
where:
Base-Base interactions energy: -106.625
where: short stacking energy: -36.488
Base-Backbone interact. energy: -0.135
local terms energy: -58.618843
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -13.418
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -8.954
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -139.888398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.888398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.123605 (E_RNA)
where:
Base-Base interactions energy: -87.783
where: short stacking energy: -27.149
Base-Backbone interact. energy: -0.058
local terms energy: -53.282622
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -9.495
flat angles P-C4'-P energy: -3.905
tors. eta vs tors. theta energy: -8.394
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -115.901980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.901980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.943147 (E_RNA)
where:
Base-Base interactions energy: -74.336
where: short stacking energy: -29.513
Base-Backbone interact. energy: 1.383
local terms energy: -54.270098
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -13.344
flat angles C4'-P-C4' energy: -12.075
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: 1.191
Dist. restrs. and SS energy: 11.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -277.394880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.394880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.661402 (E_RNA)
where:
Base-Base interactions energy: -186.356
where: short stacking energy: -87.302
Base-Backbone interact. energy: -0.005
local terms energy: -91.300235
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -28.390
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: 2, replica: 7
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -234.795128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.950984 (E_RNA)
where:
Base-Base interactions energy: -155.035
where: short stacking energy: -67.778
Base-Backbone interact. energy: -0.257
local terms energy: -79.658652
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -15.897
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -211.595249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.595249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.338860 (E_RNA)
where:
Base-Base interactions energy: -136.935
where: short stacking energy: -53.509
Base-Backbone interact. energy: -0.892
local terms energy: -74.512307
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -16.428
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: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -194.565477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.565477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.067547 (E_RNA)
where:
Base-Base interactions energy: -134.617
where: short stacking energy: -46.624
Base-Backbone interact. energy: -0.184
local terms energy: -60.266772
where:
bonds (distance) C4'-P energy: -10.076
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -11.398
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -15.136
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: 5, replica: 5
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -178.728985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.728985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.208344 (E_RNA)
where:
Base-Base interactions energy: -124.600
where: short stacking energy: -46.649
Base-Backbone interact. energy: -0.526
local terms energy: -57.246857
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -12.173
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -7.900
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -176.554334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.554334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.659591 (E_RNA)
where:
Base-Base interactions energy: -120.868
where: short stacking energy: -54.934
Base-Backbone interact. energy: 0.370
local terms energy: -61.160894
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -11.801
Dist. restrs. and SS energy: 5.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -169.028041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.507879 (E_RNA)
where:
Base-Base interactions energy: -112.741
where: short stacking energy: -36.090
Base-Backbone interact. energy: -0.187
local terms energy: -61.150798
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -12.852
flat angles C4'-P-C4' energy: -15.794
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -5.618
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -123.754060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.407123 (E_RNA)
where:
Base-Base interactions energy: -74.047
where: short stacking energy: -27.419
Base-Backbone interact. energy: -1.166
local terms energy: -54.194084
where:
bonds (distance) C4'-P energy: -10.502
bonds (distance) P-C4' energy: -12.142
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -1.578
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -273.980444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.044703 (E_RNA)
where:
Base-Base interactions energy: -182.085
where: short stacking energy: -84.038
Base-Backbone interact. energy: -0.002
local terms energy: -91.957526
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -25.545
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -211.566680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.566680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.778978 (E_RNA)
where:
Base-Base interactions energy: -137.562
where: short stacking energy: -51.444
Base-Backbone interact. energy: -0.840
local terms energy: -73.377099
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -15.537
flat angles C4'-P-C4' energy: -16.609
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -16.477
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: 7
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -220.115690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.115690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.432064 (E_RNA)
where:
Base-Base interactions energy: -150.520
where: short stacking energy: -65.994
Base-Backbone interact. energy: -0.316
local terms energy: -69.675987
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -13.603
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -14.781
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -207.109521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.109521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.207014 (E_RNA)
where:
Base-Base interactions energy: -137.605
where: short stacking energy: -58.225
Base-Backbone interact. energy: -0.317
local terms energy: -69.284814
where:
bonds (distance) C4'-P energy: -15.156
bonds (distance) P-C4' energy: -11.602
flat angles C4'-P-C4' energy: -10.230
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -17.715
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: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -192.467528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.467528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.771237 (E_RNA)
where:
Base-Base interactions energy: -125.604
where: short stacking energy: -48.559
Base-Backbone interact. energy: -0.120
local terms energy: -68.463377
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -5.443
flat angles C4'-P-C4' energy: -18.523
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -165.515408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.515408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.733717 (E_RNA)
where:
Base-Base interactions energy: -108.128
where: short stacking energy: -36.670
Base-Backbone interact. energy: -0.062
local terms energy: -63.559061
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -9.154
tors. eta vs tors. theta energy: -12.276
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -163.557271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.557271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.321463 (E_RNA)
where:
Base-Base interactions energy: -106.034
where: short stacking energy: -37.476
Base-Backbone interact. energy: -0.533
local terms energy: -58.754580
where:
bonds (distance) C4'-P energy: -9.143
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -13.713
flat angles P-C4'-P energy: -9.652
tors. eta vs tors. theta energy: -9.260
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -117.581596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.581596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.834926 (E_RNA)
where:
Base-Base interactions energy: -78.028
where: short stacking energy: -43.332
Base-Backbone interact. energy: -0.398
local terms energy: -51.408093
where:
bonds (distance) C4'-P energy: -11.649
bonds (distance) P-C4' energy: -11.197
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -6.637
tors. eta vs tors. theta energy: -9.885
Dist. restrs. and SS energy: 12.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -276.324492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.508721 (E_RNA)
where:
Base-Base interactions energy: -183.752
where: short stacking energy: -88.027
Base-Backbone interact. energy: -0.002
local terms energy: -92.755382
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -27.587
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: 2, replica: 2
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -211.848886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.936055 (E_RNA)
where:
Base-Base interactions energy: -135.014
where: short stacking energy: -48.304
Base-Backbone interact. energy: -0.757
local terms energy: -76.165820
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -16.966
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -14.878
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -222.648061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.648061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.285331 (E_RNA)
where:
Base-Base interactions energy: -149.103
where: short stacking energy: -64.757
Base-Backbone interact. energy: -0.169
local terms energy: -75.024433
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -204.423622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.702937 (E_RNA)
where:
Base-Base interactions energy: -138.054
where: short stacking energy: -61.529
Base-Backbone interact. energy: 0.136
local terms energy: -70.784753
where:
bonds (distance) C4'-P energy: -10.666
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -17.537
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -204.704844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.704844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.746431 (E_RNA)
where:
Base-Base interactions energy: -138.021
where: short stacking energy: -59.410
Base-Backbone interact. energy: -0.035
local terms energy: -70.975993
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -11.326
flat angles P-C4'-P energy: -9.937
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -147.416573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.416573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.472973 (E_RNA)
where:
Base-Base interactions energy: -86.401
where: short stacking energy: -43.201
Base-Backbone interact. energy: -1.192
local terms energy: -66.880235
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -6.577
tors. eta vs tors. theta energy: -14.604
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -175.817811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.817811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.413390 (E_RNA)
where:
Base-Base interactions energy: -114.080
where: short stacking energy: -45.063
Base-Backbone interact. energy: 0.356
local terms energy: -64.688706
where:
bonds (distance) C4'-P energy: -11.179
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -13.849
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: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -138.508903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.508903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.963225 (E_RNA)
where:
Base-Base interactions energy: -89.757
where: short stacking energy: -30.685
Base-Backbone interact. energy: -0.202
local terms energy: -53.610455
where:
bonds (distance) C4'-P energy: -17.093
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -11.152
flat angles P-C4'-P energy: 1.150
tors. eta vs tors. theta energy: -7.900
Dist. restrs. and SS energy: 4.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -276.488493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.488493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.790634 (E_RNA)
where:
Base-Base interactions energy: -184.075
where: short stacking energy: -89.618
Base-Backbone interact. energy: -0.000
local terms energy: -92.715603
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -19.287
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -27.006
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -218.531161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.253198 (E_RNA)
where:
Base-Base interactions energy: -142.415
where: short stacking energy: -63.669
Base-Backbone interact. energy: 0.446
local terms energy: -78.284785
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -17.333
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -13.592
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -210.769964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.769964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.815510 (E_RNA)
where:
Base-Base interactions energy: -142.159
where: short stacking energy: -54.087
Base-Backbone interact. energy: -1.014
local terms energy: -67.642939
where:
bonds (distance) C4'-P energy: -12.750
bonds (distance) P-C4' energy: -13.320
flat angles C4'-P-C4' energy: -16.689
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -14.161
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -211.328110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.328110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.651155 (E_RNA)
where:
Base-Base interactions energy: -140.277
where: short stacking energy: -57.198
Base-Backbone interact. energy: -0.041
local terms energy: -74.147521
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -17.681
flat angles P-C4'-P energy: -10.499
tors. eta vs tors. theta energy: -19.284
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -207.389886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.389886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.661882 (E_RNA)
where:
Base-Base interactions energy: -138.196
where: short stacking energy: -66.013
Base-Backbone interact. energy: 1.066
local terms energy: -72.531269
where:
bonds (distance) C4'-P energy: -14.675
bonds (distance) P-C4' energy: -11.179
flat angles C4'-P-C4' energy: -17.951
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -16.662
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -187.600869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.600869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.054923 (E_RNA)
where:
Base-Base interactions energy: -125.672
where: short stacking energy: -50.175
Base-Backbone interact. energy: 2.449
local terms energy: -64.832627
where:
bonds (distance) C4'-P energy: -15.317
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -12.809
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -13.380
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -155.249189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.879157 (E_RNA)
where:
Base-Base interactions energy: -99.680
where: short stacking energy: -42.611
Base-Backbone interact. energy: 0.362
local terms energy: -65.176802
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -13.132
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -7.139
Dist. restrs. and SS energy: 8.630 (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: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -136.517705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.109616 (E_RNA)
where:
Base-Base interactions energy: -77.831
where: short stacking energy: -23.515
Base-Backbone interact. energy: -0.099
local terms energy: -64.336178
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -9.479
Dist. restrs. and SS energy: 5.592 (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: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -274.261698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.475914 (E_RNA)
where:
Base-Base interactions energy: -182.962
where: short stacking energy: -89.941
Base-Backbone interact. energy: -0.001
local terms energy: -91.512665
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -14.197
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -27.204
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: 7
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -215.320134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.320134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.449153 (E_RNA)
where:
Base-Base interactions energy: -137.297
where: short stacking energy: -55.623
Base-Backbone interact. energy: -0.215
local terms energy: -78.937152
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -15.321
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -222.956015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.136589 (E_RNA)
where:
Base-Base interactions energy: -143.268
where: short stacking energy: -62.890
Base-Backbone interact. energy: -0.128
local terms energy: -81.091857
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -17.617
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -211.266123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.266123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.610093 (E_RNA)
where:
Base-Base interactions energy: -141.281
where: short stacking energy: -59.227
Base-Backbone interact. energy: -0.009
local terms energy: -70.320171
where:
bonds (distance) C4'-P energy: -11.937
bonds (distance) P-C4' energy: -13.587
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -11.832
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -202.293170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.919289 (E_RNA)
where:
Base-Base interactions energy: -127.872
where: short stacking energy: -56.051
Base-Backbone interact. energy: -0.048
local terms energy: -74.998925
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -15.690
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -15.155
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: 6, replica: 1
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -176.852263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.096503 (E_RNA)
where:
Base-Base interactions energy: -110.262
where: short stacking energy: -49.933
Base-Backbone interact. energy: -0.395
local terms energy: -67.440103
where:
bonds (distance) C4'-P energy: -10.187
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -13.350
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -124.918095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.918095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.482518 (E_RNA)
where:
Base-Base interactions energy: -73.353
where: short stacking energy: -30.000
Base-Backbone interact. energy: -0.288
local terms energy: -58.841422
where:
bonds (distance) C4'-P energy: -10.582
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -16.132
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -5.676
Dist. restrs. and SS energy: 7.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -145.192583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.192583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.263196 (E_RNA)
where:
Base-Base interactions energy: -95.232
where: short stacking energy: -34.863
Base-Backbone interact. energy: -0.291
local terms energy: -57.564267
where:
bonds (distance) C4'-P energy: -12.481
bonds (distance) P-C4' energy: -20.363
flat angles C4'-P-C4' energy: -12.044
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: -2.980
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -277.053864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.053864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.371431 (E_RNA)
where:
Base-Base interactions energy: -182.285
where: short stacking energy: -90.249
Base-Backbone interact. energy: -0.000
local terms energy: -95.085901
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -231.121226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.318867 (E_RNA)
where:
Base-Base interactions energy: -145.768
where: short stacking energy: -64.898
Base-Backbone interact. energy: -0.137
local terms energy: -87.180860
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -18.077
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -219.149702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.149702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.356810 (E_RNA)
where:
Base-Base interactions energy: -139.947
where: short stacking energy: -56.633
Base-Backbone interact. energy: -0.235
local terms energy: -79.556614
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -216.849485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.179889 (E_RNA)
where:
Base-Base interactions energy: -138.360
where: short stacking energy: -56.626
Base-Backbone interact. energy: -0.139
local terms energy: -78.698478
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -14.991
Dist. restrs. and SS energy: 0.330 (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: 2
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -194.538082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.538082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.293655 (E_RNA)
where:
Base-Base interactions energy: -126.890
where: short stacking energy: -47.517
Base-Backbone interact. energy: -0.926
local terms energy: -67.477503
where:
bonds (distance) C4'-P energy: -13.880
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -6.871
tors. eta vs tors. theta energy: -13.221
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -153.000535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.580972 (E_RNA)
where:
Base-Base interactions energy: -101.682
where: short stacking energy: -33.834
Base-Backbone interact. energy: -0.049
local terms energy: -53.850152
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -7.558
flat angles P-C4'-P energy: -5.754
tors. eta vs tors. theta energy: -5.323
Dist. restrs. and SS energy: 2.580 (S_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: 317
Temperature: 1.285714
Total energy: -172.013416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.264075 (E_RNA)
where:
Base-Base interactions energy: -115.482
where: short stacking energy: -55.641
Base-Backbone interact. energy: -0.468
local terms energy: -58.314572
where:
bonds (distance) C4'-P energy: -10.481
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -10.962
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -135.353472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.353472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.571219 (E_RNA)
where:
Base-Base interactions energy: -87.712
where: short stacking energy: -30.581
Base-Backbone interact. energy: 0.067
local terms energy: -59.099239
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -7.551
tors. eta vs tors. theta energy: -6.100
Dist. restrs. and SS energy: 10.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -276.734278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.873433 (E_RNA)
where:
Base-Base interactions energy: -183.154
where: short stacking energy: -87.407
Base-Backbone interact. energy: -0.001
local terms energy: -93.719121
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -20.898
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -25.126
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: 2, replica: 5
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -234.242767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.242767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.345022 (E_RNA)
where:
Base-Base interactions energy: -157.767
where: short stacking energy: -67.672
Base-Backbone interact. energy: -0.146
local terms energy: -78.457626
where:
bonds (distance) C4'-P energy: -14.089
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -17.392
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -216.706617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.706617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.752808 (E_RNA)
where:
Base-Base interactions energy: -140.500
where: short stacking energy: -53.808
Base-Backbone interact. energy: -0.358
local terms energy: -75.894347
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -14.900
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -209.938002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.938002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.244593 (E_RNA)
where:
Base-Base interactions energy: -141.839
where: short stacking energy: -58.129
Base-Backbone interact. energy: -0.215
local terms energy: -68.996673
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -9.139
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -15.157
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -194.644065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.668107 (E_RNA)
where:
Base-Base interactions energy: -126.430
where: short stacking energy: -48.878
Base-Backbone interact. energy: -0.641
local terms energy: -67.597148
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -13.590
flat angles C4'-P-C4' energy: -14.288
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -15.295
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -137.395050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.395050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.983927 (E_RNA)
where:
Base-Base interactions energy: -83.920
where: short stacking energy: -31.226
Base-Backbone interact. energy: -0.308
local terms energy: -56.755301
where:
bonds (distance) C4'-P energy: -12.625
bonds (distance) P-C4' energy: -13.432
flat angles C4'-P-C4' energy: -14.026
flat angles P-C4'-P energy: -8.970
tors. eta vs tors. theta energy: -7.702
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -158.747506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.490721 (E_RNA)
where:
Base-Base interactions energy: -98.102
where: short stacking energy: -48.492
Base-Backbone interact. energy: -0.218
local terms energy: -67.280693
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -12.170
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -10.725
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -118.821264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.821264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.684979 (E_RNA)
where:
Base-Base interactions energy: -78.983
where: short stacking energy: -33.635
Base-Backbone interact. energy: -0.164
local terms energy: -52.897966
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -11.895
flat angles C4'-P-C4' energy: -12.282
flat angles P-C4'-P energy: -6.930
tors. eta vs tors. theta energy: -6.985
Dist. restrs. and SS energy: 10.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -279.487734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.487734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.922491 (E_RNA)
where:
Base-Base interactions energy: -184.508
where: short stacking energy: -88.160
Base-Backbone interact. energy: -0.002
local terms energy: -95.411773
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -14.837
tors. eta vs tors. theta energy: -28.702
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: 2, replica: 5
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -239.313839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.313839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.580273 (E_RNA)
where:
Base-Base interactions energy: -156.765
where: short stacking energy: -69.627
Base-Backbone interact. energy: -0.263
local terms energy: -82.627580
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -19.001
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -216.865594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.865594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.720024 (E_RNA)
where:
Base-Base interactions energy: -144.560
where: short stacking energy: -59.250
Base-Backbone interact. energy: -0.116
local terms energy: -73.043268
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -13.432
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: 4, replica: 2
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -201.462232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.462232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.211789 (E_RNA)
where:
Base-Base interactions energy: -136.398
where: short stacking energy: -50.749
Base-Backbone interact. energy: -0.773
local terms energy: -65.040862
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -11.938
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -9.685
tors. eta vs tors. theta energy: -16.014
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: 5, replica: 7
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -206.798144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.798144 (E_RNA)
where:
Base-Base interactions energy: -137.246
where: short stacking energy: -52.019
Base-Backbone interact. energy: -0.290
local terms energy: -69.262950
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -12.511
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -7.196
tors. eta vs tors. theta energy: -13.235
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: 6, replica: 1
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -168.121798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.121798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.877164 (E_RNA)
where:
Base-Base interactions energy: -109.579
where: short stacking energy: -44.487
Base-Backbone interact. energy: 0.787
local terms energy: -61.865752
where:
bonds (distance) C4'-P energy: -12.552
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -7.198
tors. eta vs tors. theta energy: -6.753
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -148.628877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.628877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.099870 (E_RNA)
where:
Base-Base interactions energy: -97.947
where: short stacking energy: -28.718
Base-Backbone interact. energy: -0.038
local terms energy: -53.348063
where:
bonds (distance) C4'-P energy: -12.411
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -7.047
flat angles P-C4'-P energy: -10.127
tors. eta vs tors. theta energy: -5.865
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -115.174513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.955986 (E_RNA)
where:
Base-Base interactions energy: -73.946
where: short stacking energy: -30.550
Base-Backbone interact. energy: -0.473
local terms energy: -48.691619
where:
bonds (distance) C4'-P energy: -7.934
bonds (distance) P-C4' energy: -18.469
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -7.520
tors. eta vs tors. theta energy: -2.232
Dist. restrs. and SS energy: 7.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -276.516663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.516663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.741513 (E_RNA)
where:
Base-Base interactions energy: -181.822
where: short stacking energy: -81.208
Base-Backbone interact. energy: -0.001
local terms energy: -94.918504
where:
bonds (distance) C4'-P energy: -19.717
bonds (distance) P-C4' energy: -15.954
flat angles C4'-P-C4' energy: -17.265
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -27.532
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -227.082321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.082321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.498051 (E_RNA)
where:
Base-Base interactions energy: -152.444
where: short stacking energy: -71.056
Base-Backbone interact. energy: -0.152
local terms energy: -74.901815
where:
bonds (distance) C4'-P energy: -8.840
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -12.767
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -20.501
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: 2
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -211.951696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.951696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.118833 (E_RNA)
where:
Base-Base interactions energy: -141.329
where: short stacking energy: -54.609
Base-Backbone interact. energy: -0.006
local terms energy: -70.784016
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -13.568
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: 8
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -206.476387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.476387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.242023 (E_RNA)
where:
Base-Base interactions energy: -141.222
where: short stacking energy: -58.887
Base-Backbone interact. energy: 1.389
local terms energy: -67.408644
where:
bonds (distance) C4'-P energy: -15.077
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -13.076
flat angles P-C4'-P energy: -8.929
tors. eta vs tors. theta energy: -13.784
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -177.312529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.312529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.581112 (E_RNA)
where:
Base-Base interactions energy: -117.199
where: short stacking energy: -52.791
Base-Backbone interact. energy: -0.300
local terms energy: -64.081310
where:
bonds (distance) C4'-P energy: -14.924
bonds (distance) P-C4' energy: -14.842
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -14.316
Dist. restrs. and SS energy: 4.269 (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: 7
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -200.387974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.387974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.945054 (E_RNA)
where:
Base-Base interactions energy: -142.290
where: short stacking energy: -58.759
Base-Backbone interact. energy: -0.478
local terms energy: -58.176996
where:
bonds (distance) C4'-P energy: -10.756
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -13.810
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -15.973
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: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -140.459345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.459345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.268033 (E_RNA)
where:
Base-Base interactions energy: -91.087
where: short stacking energy: -37.854
Base-Backbone interact. energy: -0.238
local terms energy: -55.942269
where:
bonds (distance) C4'-P energy: -5.093
bonds (distance) P-C4' energy: -17.453
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -11.718
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: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -147.554402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.790328 (E_RNA)
where:
Base-Base interactions energy: -91.901
where: short stacking energy: -31.739
Base-Backbone interact. energy: 0.082
local terms energy: -63.971197
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -12.523
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -8.405
Dist. restrs. and SS energy: 8.236 (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: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -281.212081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.212081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.251994 (E_RNA)
where:
Base-Base interactions energy: -185.701
where: short stacking energy: -87.206
Base-Backbone interact. energy: -0.002
local terms energy: -95.548616
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -27.947
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -232.039690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.114353 (E_RNA)
where:
Base-Base interactions energy: -156.784
where: short stacking energy: -71.824
Base-Backbone interact. energy: -0.215
local terms energy: -76.455721
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -199.306374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.306374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.801568 (E_RNA)
where:
Base-Base interactions energy: -129.535
where: short stacking energy: -45.704
Base-Backbone interact. energy: -0.542
local terms energy: -69.724117
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -11.633
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -15.672
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -195.378365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.378365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.932107 (E_RNA)
where:
Base-Base interactions energy: -125.183
where: short stacking energy: -47.596
Base-Backbone interact. energy: -0.343
local terms energy: -70.880084
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -14.595
flat angles C4'-P-C4' energy: -10.759
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -15.846
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -209.256036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.256036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.378468 (E_RNA)
where:
Base-Base interactions energy: -140.664
where: short stacking energy: -56.538
Base-Backbone interact. energy: -0.406
local terms energy: -68.308102
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -7.384
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -12.753
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: 7
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -203.348253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.348253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.982916 (E_RNA)
where:
Base-Base interactions energy: -144.903
where: short stacking energy: -56.505
Base-Backbone interact. energy: 1.292
local terms energy: -61.024992
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -14.708
flat angles P-C4'-P energy: -3.686
tors. eta vs tors. theta energy: -12.464
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -168.975991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.975991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.945261 (E_RNA)
where:
Base-Base interactions energy: -108.838
where: short stacking energy: -41.248
Base-Backbone interact. energy: -0.192
local terms energy: -66.915651
where:
bonds (distance) C4'-P energy: -9.958
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 6.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -123.421283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.936555 (E_RNA)
where:
Base-Base interactions energy: -92.710
where: short stacking energy: -30.246
Base-Backbone interact. energy: -0.594
local terms energy: -32.632124
where:
bonds (distance) C4'-P energy: -10.596
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -7.233
flat angles P-C4'-P energy: 6.044
tors. eta vs tors. theta energy: -3.499
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: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -272.763157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.370938 (E_RNA)
where:
Base-Base interactions energy: -183.429
where: short stacking energy: -85.073
Base-Backbone interact. energy: -0.002
local terms energy: -89.940081
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -26.953
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -235.630938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.630938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.814253 (E_RNA)
where:
Base-Base interactions energy: -162.560
where: short stacking energy: -72.429
Base-Backbone interact. energy: -0.251
local terms energy: -74.439401
where:
bonds (distance) C4'-P energy: -12.050
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -15.232
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -20.741
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -221.347708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.347708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.433338 (E_RNA)
where:
Base-Base interactions energy: -147.234
where: short stacking energy: -63.747
Base-Backbone interact. energy: -0.469
local terms energy: -73.730084
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -13.516
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -10.291
tors. eta vs tors. theta energy: -17.706
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -200.345290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.345290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.327400 (E_RNA)
where:
Base-Base interactions energy: -133.077
where: short stacking energy: -55.736
Base-Backbone interact. energy: -0.567
local terms energy: -67.683880
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -10.280
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: 5, replica: 7
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -212.613566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.613566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.670909 (E_RNA)
where:
Base-Base interactions energy: -140.966
where: short stacking energy: -63.483
Base-Backbone interact. energy: -0.387
local terms energy: -74.318531
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -13.629
flat angles C4'-P-C4' energy: -14.135
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -16.299
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -187.933645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.933645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.504504 (E_RNA)
where:
Base-Base interactions energy: -128.418
where: short stacking energy: -53.336
Base-Backbone interact. energy: -0.334
local terms energy: -60.752195
where:
bonds (distance) C4'-P energy: -11.098
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -12.892
flat angles P-C4'-P energy: -8.122
tors. eta vs tors. theta energy: -14.119
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -158.333687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.333687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.698613 (E_RNA)
where:
Base-Base interactions energy: -111.692
where: short stacking energy: -42.289
Base-Backbone interact. energy: -0.230
local terms energy: -53.322850
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -10.861
flat angles C4'-P-C4' energy: -10.525
flat angles P-C4'-P energy: -4.672
tors. eta vs tors. theta energy: -12.139
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -102.799724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.799724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.845601 (E_RNA)
where:
Base-Base interactions energy: -56.537
where: short stacking energy: -14.567
Base-Backbone interact. energy: -1.645
local terms energy: -51.663452
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -11.997
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: 2.974
Dist. restrs. and SS energy: 7.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -273.649183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.361276 (E_RNA)
where:
Base-Base interactions energy: -175.052
where: short stacking energy: -84.895
Base-Backbone interact. energy: -0.001
local terms energy: -99.309100
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -20.981
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -27.235
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -234.529093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.529093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.568423 (E_RNA)
where:
Base-Base interactions energy: -160.415
where: short stacking energy: -70.808
Base-Backbone interact. energy: 1.121
local terms energy: -75.274413
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -11.316
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -20.051
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: 3, replica: 5
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -237.115398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.115398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.516280 (E_RNA)
where:
Base-Base interactions energy: -150.242
where: short stacking energy: -70.467
Base-Backbone interact. energy: -0.530
local terms energy: -87.238683
where:
bonds (distance) C4'-P energy: -19.406
bonds (distance) P-C4' energy: -20.758
flat angles C4'-P-C4' energy: -15.235
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -21.072
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -213.810433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.810433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.960006 (E_RNA)
where:
Base-Base interactions energy: -136.165
where: short stacking energy: -51.174
Base-Backbone interact. energy: -0.646
local terms energy: -77.148705
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -15.209
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -211.855664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.861947 (E_RNA)
where:
Base-Base interactions energy: -143.475
where: short stacking energy: -57.464
Base-Backbone interact. energy: -0.487
local terms energy: -67.900371
where:
bonds (distance) C4'-P energy: -17.292
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -12.807
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -12.945
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -166.197483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.197483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.617850 (E_RNA)
where:
Base-Base interactions energy: -116.782
where: short stacking energy: -43.252
Base-Backbone interact. energy: -0.507
local terms energy: -50.735806
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -14.412
flat angles C4'-P-C4' energy: -13.725
flat angles P-C4'-P energy: -0.078
tors. eta vs tors. theta energy: -7.860
Dist. restrs. and SS energy: 1.420 (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: 4
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -160.472964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.472964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.873317 (E_RNA)
where:
Base-Base interactions energy: -110.361
where: short stacking energy: -39.365
Base-Backbone interact. energy: -0.283
local terms energy: -57.705630
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -10.669
flat angles P-C4'-P energy: -11.413
tors. eta vs tors. theta energy: -6.530
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -109.221097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.889313 (E_RNA)
where:
Base-Base interactions energy: -63.232
where: short stacking energy: -20.477
Base-Backbone interact. energy: -0.787
local terms energy: -51.869597
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -5.158
tors. eta vs tors. theta energy: -1.521
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -271.472355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.030428 (E_RNA)
where:
Base-Base interactions energy: -181.325
where: short stacking energy: -88.997
Base-Backbone interact. energy: -0.000
local terms energy: -90.705039
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -18.581
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -28.113
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -219.849005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.035701 (E_RNA)
where:
Base-Base interactions energy: -143.409
where: short stacking energy: -53.374
Base-Backbone interact. energy: -0.387
local terms energy: -76.240047
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -19.814
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -15.120
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: 3, replica: 5
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -219.781014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.781014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.071925 (E_RNA)
where:
Base-Base interactions energy: -155.516
where: short stacking energy: -69.077
Base-Backbone interact. energy: -0.253
local terms energy: -67.988492
where:
bonds (distance) C4'-P energy: -10.369
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -7.942
tors. eta vs tors. theta energy: -17.525
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -215.483609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.483609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.980303 (E_RNA)
where:
Base-Base interactions energy: -149.815
where: short stacking energy: -56.964
Base-Backbone interact. energy: -0.311
local terms energy: -65.855006
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -12.446
flat angles C4'-P-C4' energy: -12.337
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -15.271
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: 5, replica: 2
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -206.434712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.434712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.532439 (E_RNA)
where:
Base-Base interactions energy: -135.515
where: short stacking energy: -52.702
Base-Backbone interact. energy: -0.927
local terms energy: -70.089863
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -12.946
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: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -184.862376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.862376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.596790 (E_RNA)
where:
Base-Base interactions energy: -124.690
where: short stacking energy: -42.729
Base-Backbone interact. energy: 1.739
local terms energy: -62.646407
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -8.886
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -6.337
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -156.281814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.281814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.967927 (E_RNA)
where:
Base-Base interactions energy: -101.478
where: short stacking energy: -40.299
Base-Backbone interact. energy: 0.340
local terms energy: -63.829730
where:
bonds (distance) C4'-P energy: -8.034
bonds (distance) P-C4' energy: -18.559
flat angles C4'-P-C4' energy: -16.930
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -6.964
Dist. restrs. and SS energy: 8.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -118.522818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.606458 (E_RNA)
where:
Base-Base interactions energy: -74.739
where: short stacking energy: -20.482
Base-Backbone interact. energy: -0.217
local terms energy: -48.651043
where:
bonds (distance) C4'-P energy: -11.765
bonds (distance) P-C4' energy: -12.006
flat angles C4'-P-C4' energy: -9.102
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -4.304
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -268.506029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.606117 (E_RNA)
where:
Base-Base interactions energy: -181.309
where: short stacking energy: -82.427
Base-Backbone interact. energy: -0.001
local terms energy: -87.296356
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -18.829
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -28.134
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: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -219.805002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.805002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.907634 (E_RNA)
where:
Base-Base interactions energy: -144.728
where: short stacking energy: -59.482
Base-Backbone interact. energy: -0.132
local terms energy: -75.578871
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -16.077
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -14.791
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -224.106133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.753291 (E_RNA)
where:
Base-Base interactions energy: -152.099
where: short stacking energy: -65.162
Base-Backbone interact. energy: -0.069
local terms energy: -72.584749
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -14.109
flat angles C4'-P-C4' energy: -13.114
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -16.331
Dist. restrs. and SS energy: 0.647 (S_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: 325
Temperature: 1.092857
Total energy: -204.801228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.542957 (E_RNA)
where:
Base-Base interactions energy: -132.602
where: short stacking energy: -61.539
Base-Backbone interact. energy: -0.301
local terms energy: -72.639819
where:
bonds (distance) C4'-P energy: -11.941
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -12.716
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: 325
Temperature: 1.157143
Total energy: -199.098037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.225016 (E_RNA)
where:
Base-Base interactions energy: -130.920
where: short stacking energy: -49.189
Base-Backbone interact. energy: -1.453
local terms energy: -66.852369
where:
bonds (distance) C4'-P energy: -15.383
bonds (distance) P-C4' energy: -10.766
flat angles C4'-P-C4' energy: -15.003
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -152.680908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.680908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.350030 (E_RNA)
where:
Base-Base interactions energy: -93.451
where: short stacking energy: -30.970
Base-Backbone interact. energy: -0.501
local terms energy: -67.397518
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -15.127
flat angles P-C4'-P energy: -8.159
tors. eta vs tors. theta energy: -10.939
Dist. restrs. and SS energy: 8.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -163.212989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.896863 (E_RNA)
where:
Base-Base interactions energy: -111.434
where: short stacking energy: -43.689
Base-Backbone interact. energy: -0.423
local terms energy: -57.039736
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -12.694
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -9.308
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -128.600334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.600334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.410583 (E_RNA)
where:
Base-Base interactions energy: -80.933
where: short stacking energy: -26.059
Base-Backbone interact. energy: 1.003
local terms energy: -51.480050
where:
bonds (distance) C4'-P energy: -12.683
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -10.838
flat angles P-C4'-P energy: -7.512
tors. eta vs tors. theta energy: -6.875
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -268.621889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.635818 (E_RNA)
where:
Base-Base interactions energy: -177.621
where: short stacking energy: -88.180
Base-Backbone interact. energy: -0.044
local terms energy: -91.506598
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -26.747
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -226.702142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.702142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.649500 (E_RNA)
where:
Base-Base interactions energy: -146.748
where: short stacking energy: -61.729
Base-Backbone interact. energy: -0.142
local terms energy: -80.759879
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -21.914
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: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -222.136603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.136603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.711362 (E_RNA)
where:
Base-Base interactions energy: -150.197
where: short stacking energy: -67.422
Base-Backbone interact. energy: 0.930
local terms energy: -73.444268
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -17.953
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -210.506105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.506105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.710100 (E_RNA)
where:
Base-Base interactions energy: -145.591
where: short stacking energy: -61.542
Base-Backbone interact. energy: -0.261
local terms energy: -65.562885
where:
bonds (distance) C4'-P energy: -11.945
bonds (distance) P-C4' energy: -13.628
flat angles C4'-P-C4' energy: -17.643
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -11.751
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -199.533833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.533833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.867640 (E_RNA)
where:
Base-Base interactions energy: -138.626
where: short stacking energy: -55.345
Base-Backbone interact. energy: -0.784
local terms energy: -60.457377
where:
bonds (distance) C4'-P energy: -4.234
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -12.031
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -14.056
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -127.710538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.710538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.103918 (E_RNA)
where:
Base-Base interactions energy: -81.707
where: short stacking energy: -34.335
Base-Backbone interact. energy: -0.626
local terms energy: -56.770483
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -9.216
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -8.061
Dist. restrs. and SS energy: 11.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -141.313080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.313080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.843691 (E_RNA)
where:
Base-Base interactions energy: -86.803
where: short stacking energy: -29.354
Base-Backbone interact. energy: -0.557
local terms energy: -58.483703
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -15.703
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -7.438
tors. eta vs tors. theta energy: -5.891
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -157.642519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.642519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.199581 (E_RNA)
where:
Base-Base interactions energy: -99.845
where: short stacking energy: -39.355
Base-Backbone interact. energy: 0.882
local terms energy: -64.236509
where:
bonds (distance) C4'-P energy: -10.405
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -11.764
Dist. restrs. and SS energy: 5.557 (S_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: 327
Temperature: 0.900000
Total energy: -268.514134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.514134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.045508 (E_RNA)
where:
Base-Base interactions energy: -181.206
where: short stacking energy: -83.706
Base-Backbone interact. energy: -0.056
local terms energy: -88.037923
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -11.890
tors. eta vs tors. theta energy: -26.552
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -216.767209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.767209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.060110 (E_RNA)
where:
Base-Base interactions energy: -146.182
where: short stacking energy: -59.401
Base-Backbone interact. energy: 0.121
local terms energy: -70.999172
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -16.101
flat angles C4'-P-C4' energy: -14.127
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -13.943
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: 5
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -231.124742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.124742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.698602 (E_RNA)
where:
Base-Base interactions energy: -159.708
where: short stacking energy: -74.444
Base-Backbone interact. energy: -0.341
local terms energy: -71.859580
where:
bonds (distance) C4'-P energy: -10.444
bonds (distance) P-C4' energy: -11.770
flat angles C4'-P-C4' energy: -16.938
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -20.407
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -197.090640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.090640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.480184 (E_RNA)
where:
Base-Base interactions energy: -128.753
where: short stacking energy: -48.261
Base-Backbone interact. energy: -0.481
local terms energy: -68.245991
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -12.187
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -210.520725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.520725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.648144 (E_RNA)
where:
Base-Base interactions energy: -142.992
where: short stacking energy: -55.041
Base-Backbone interact. energy: -0.124
local terms energy: -67.712871
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -11.732
Dist. restrs. and SS energy: 0.127 (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: 6
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -137.848293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.848293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.509109 (E_RNA)
where:
Base-Base interactions energy: -85.400
where: short stacking energy: -25.367
Base-Backbone interact. energy: -0.573
local terms energy: -54.536395
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -9.146
tors. eta vs tors. theta energy: -0.952
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -141.589414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.589414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.092134 (E_RNA)
where:
Base-Base interactions energy: -88.861
where: short stacking energy: -35.296
Base-Backbone interact. energy: -0.337
local terms energy: -61.232083
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -14.560
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -11.588
Dist. restrs. and SS energy: 8.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -162.311227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.311227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.308644 (E_RNA)
where:
Base-Base interactions energy: -112.201
where: short stacking energy: -44.994
Base-Backbone interact. energy: 0.567
local terms energy: -51.674336
where:
bonds (distance) C4'-P energy: -8.092
bonds (distance) P-C4' energy: -12.645
flat angles C4'-P-C4' energy: -9.963
flat angles P-C4'-P energy: -7.101
tors. eta vs tors. theta energy: -13.874
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: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -274.566559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.566559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.568771 (E_RNA)
where:
Base-Base interactions energy: -185.494
where: short stacking energy: -88.932
Base-Backbone interact. energy: -0.002
local terms energy: -89.594728
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -13.067
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -28.920
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -224.869290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.869290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.277272 (E_RNA)
where:
Base-Base interactions energy: -150.778
where: short stacking energy: -66.550
Base-Backbone interact. energy: -0.666
local terms energy: -73.833655
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -13.109
tors. eta vs tors. theta energy: -15.946
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -230.367603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.367603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.671764 (E_RNA)
where:
Base-Base interactions energy: -151.156
where: short stacking energy: -68.403
Base-Backbone interact. energy: -0.163
local terms energy: -79.752105
where:
bonds (distance) C4'-P energy: -17.155
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -13.843
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -19.630
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -208.306747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.306747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.388855 (E_RNA)
where:
Base-Base interactions energy: -140.013
where: short stacking energy: -56.198
Base-Backbone interact. energy: -0.370
local terms energy: -68.006592
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -13.787
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -12.206
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: 7
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -201.577525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.577525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.616507 (E_RNA)
where:
Base-Base interactions energy: -135.134
where: short stacking energy: -55.185
Base-Backbone interact. energy: -0.256
local terms energy: -67.643005
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -7.612
tors. eta vs tors. theta energy: -12.516
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -178.773805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.773805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.044765 (E_RNA)
where:
Base-Base interactions energy: -117.168
where: short stacking energy: -43.400
Base-Backbone interact. energy: -0.809
local terms energy: -64.068370
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -12.358
flat angles C4'-P-C4' energy: -11.786
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -15.834
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: 8
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -167.286329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.289045 (E_RNA)
where:
Base-Base interactions energy: -114.694
where: short stacking energy: -38.721
Base-Backbone interact. energy: -0.965
local terms energy: -53.629305
where:
bonds (distance) C4'-P energy: -4.154
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -12.784
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -11.031
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -135.595615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.965698 (E_RNA)
where:
Base-Base interactions energy: -81.344
where: short stacking energy: -37.441
Base-Backbone interact. energy: -0.739
local terms energy: -61.340736
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -12.675
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -4.286
Dist. restrs. and SS energy: 7.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -270.994867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.994867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.028231 (E_RNA)
where:
Base-Base interactions energy: -184.639
where: short stacking energy: -86.571
Base-Backbone interact. energy: -0.000
local terms energy: -87.362139
where:
bonds (distance) C4'-P energy: -9.177
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -27.831
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -225.797904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.797904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.840699 (E_RNA)
where:
Base-Base interactions energy: -154.236
where: short stacking energy: -69.471
Base-Backbone interact. energy: -0.524
local terms energy: -71.080353
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -16.495
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -16.385
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: 3, replica: 5
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -240.513798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.513798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.139483 (E_RNA)
where:
Base-Base interactions energy: -151.994
where: short stacking energy: -64.191
Base-Backbone interact. energy: -0.234
local terms energy: -88.996750
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -21.483
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -202.288112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.748713 (E_RNA)
where:
Base-Base interactions energy: -137.112
where: short stacking energy: -54.636
Base-Backbone interact. energy: -0.572
local terms energy: -65.065447
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -12.813
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -5.275
tors. eta vs tors. theta energy: -15.003
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -200.711817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.711817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.738539 (E_RNA)
where:
Base-Base interactions energy: -129.798
where: short stacking energy: -49.965
Base-Backbone interact. energy: 0.090
local terms energy: -72.685660
where:
bonds (distance) C4'-P energy: -15.811
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -15.519
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -9.701
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -195.728088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.728088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.557236 (E_RNA)
where:
Base-Base interactions energy: -126.593
where: short stacking energy: -49.528
Base-Backbone interact. energy: 1.100
local terms energy: -71.064989
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -7.321
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: -14.035
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: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -170.220869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.264901 (E_RNA)
where:
Base-Base interactions energy: -101.717
where: short stacking energy: -41.154
Base-Backbone interact. energy: 0.229
local terms energy: -72.777308
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -18.054
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -11.282
Dist. restrs. and SS energy: 4.044 (S_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: 329
Temperature: 1.350000
Total energy: -119.784481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.784481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.114883 (E_RNA)
where:
Base-Base interactions energy: -79.037
where: short stacking energy: -33.083
Base-Backbone interact. energy: 0.665
local terms energy: -47.742928
where:
bonds (distance) C4'-P energy: -11.122
bonds (distance) P-C4' energy: -14.540
flat angles C4'-P-C4' energy: -11.466
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: -4.823
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -272.517608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.678732 (E_RNA)
where:
Base-Base interactions energy: -176.073
where: short stacking energy: -83.491
Base-Backbone interact. energy: -0.005
local terms energy: -96.600018
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -25.981
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -221.133783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.133783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.413543 (E_RNA)
where:
Base-Base interactions energy: -149.322
where: short stacking energy: -62.696
Base-Backbone interact. energy: 1.105
local terms energy: -73.196830
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -14.222
flat angles C4'-P-C4' energy: -12.714
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -17.468
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -233.025327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.025327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.293103 (E_RNA)
where:
Base-Base interactions energy: -154.480
where: short stacking energy: -68.736
Base-Backbone interact. energy: -0.100
local terms energy: -78.846742
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -21.150
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -202.346185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.346185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.554865 (E_RNA)
where:
Base-Base interactions energy: -137.974
where: short stacking energy: -56.455
Base-Backbone interact. energy: -0.540
local terms energy: -64.040698
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -9.556
flat angles P-C4'-P energy: -10.494
tors. eta vs tors. theta energy: -12.179
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -213.149556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.149556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.618717 (E_RNA)
where:
Base-Base interactions energy: -148.446
where: short stacking energy: -60.887
Base-Backbone interact. energy: -0.295
local terms energy: -65.518368
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -8.277
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -12.192
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -182.597707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.597707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.125274 (E_RNA)
where:
Base-Base interactions energy: -124.040
where: short stacking energy: -51.236
Base-Backbone interact. energy: 0.354
local terms energy: -59.439043
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -11.514
flat angles C4'-P-C4' energy: -13.108
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -10.146
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -167.749896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.749896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.123978 (E_RNA)
where:
Base-Base interactions energy: -103.206
where: short stacking energy: -39.348
Base-Backbone interact. energy: -0.789
local terms energy: -65.128604
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -10.289
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -17.488
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -113.579236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.579236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.889027 (E_RNA)
where:
Base-Base interactions energy: -78.252
where: short stacking energy: -32.715
Base-Backbone interact. energy: -0.232
local terms energy: -45.802763
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -10.579
flat angles P-C4'-P energy: -0.616
tors. eta vs tors. theta energy: -2.109
Dist. restrs. and SS energy: 8.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -269.927823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.927823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.118053 (E_RNA)
where:
Base-Base interactions energy: -181.624
where: short stacking energy: -87.072
Base-Backbone interact. energy: -0.001
local terms energy: -88.768803
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -27.553
Dist. restrs. and SS energy: 0.190 (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: 5
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -223.589675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.589675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.489574 (E_RNA)
where:
Base-Base interactions energy: -143.064
where: short stacking energy: -60.554
Base-Backbone interact. energy: -0.071
local terms energy: -81.354667
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -16.603
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -20.141
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: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -219.912053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.912053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.849939 (E_RNA)
where:
Base-Base interactions energy: -146.727
where: short stacking energy: -70.874
Base-Backbone interact. energy: -0.465
local terms energy: -75.658543
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -13.755
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -20.283
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: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -206.737871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.737871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.148087 (E_RNA)
where:
Base-Base interactions energy: -138.436
where: short stacking energy: -56.543
Base-Backbone interact. energy: -0.509
local terms energy: -71.350654
where:
bonds (distance) C4'-P energy: -11.160
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -12.640
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -15.592
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -197.729136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.949850 (E_RNA)
where:
Base-Base interactions energy: -131.968
where: short stacking energy: -48.931
Base-Backbone interact. energy: -0.644
local terms energy: -65.398662
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -14.240
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -5.740
tors. eta vs tors. theta energy: -11.844
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -182.850570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.850570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.212686 (E_RNA)
where:
Base-Base interactions energy: -120.886
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.360
local terms energy: -61.966779
where:
bonds (distance) C4'-P energy: -15.423
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -7.795
tors. eta vs tors. theta energy: -11.083
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -167.333283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.333283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.470352 (E_RNA)
where:
Base-Base interactions energy: -104.007
where: short stacking energy: -36.369
Base-Backbone interact. energy: -0.468
local terms energy: -63.995335
where:
bonds (distance) C4'-P energy: -12.504
bonds (distance) P-C4' energy: -21.354
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -147.657414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.592057 (E_RNA)
where:
Base-Base interactions energy: -86.601
where: short stacking energy: -43.817
Base-Backbone interact. energy: -0.068
local terms energy: -67.143696
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -6.964
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 4.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -266.776540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.776540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.792512 (E_RNA)
where:
Base-Base interactions energy: -183.721
where: short stacking energy: -89.063
Base-Backbone interact. energy: -0.000
local terms energy: -83.386608
where:
bonds (distance) C4'-P energy: -13.084
bonds (distance) P-C4' energy: -13.485
flat angles C4'-P-C4' energy: -17.631
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -25.902
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -224.849481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.849481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.875437 (E_RNA)
where:
Base-Base interactions energy: -149.979
where: short stacking energy: -60.588
Base-Backbone interact. energy: -0.026
local terms energy: -75.639638
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -15.233
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -19.440
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -207.116893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.116893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.422530 (E_RNA)
where:
Base-Base interactions energy: -131.555
where: short stacking energy: -50.470
Base-Backbone interact. energy: -0.850
local terms energy: -75.016827
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -13.187
flat angles P-C4'-P energy: -12.533
tors. eta vs tors. theta energy: -13.104
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: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -220.488822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.488822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.593677 (E_RNA)
where:
Base-Base interactions energy: -148.258
where: short stacking energy: -63.228
Base-Backbone interact. energy: -0.389
local terms energy: -71.946879
where:
bonds (distance) C4'-P energy: -14.497
bonds (distance) P-C4' energy: -13.405
flat angles C4'-P-C4' energy: -15.595
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: -18.628
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: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -198.754062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.754062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.832278 (E_RNA)
where:
Base-Base interactions energy: -129.314
where: short stacking energy: -50.948
Base-Backbone interact. energy: -0.499
local terms energy: -69.281817
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -13.890
flat angles C4'-P-C4' energy: -17.820
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: -14.833
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -159.247380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.349390 (E_RNA)
where:
Base-Base interactions energy: -114.735
where: short stacking energy: -42.739
Base-Backbone interact. energy: -0.138
local terms energy: -48.476598
where:
bonds (distance) C4'-P energy: -5.740
bonds (distance) P-C4' energy: -13.510
flat angles C4'-P-C4' energy: -13.666
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -4.369
Dist. restrs. and SS energy: 4.102 (S_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: 332
Temperature: 1.285714
Total energy: -165.915407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.915407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.760496 (E_RNA)
where:
Base-Base interactions energy: -112.628
where: short stacking energy: -42.800
Base-Backbone interact. energy: -0.385
local terms energy: -54.354804
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -12.770
flat angles P-C4'-P energy: -2.746
tors. eta vs tors. theta energy: -10.448
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -137.556533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.556533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.416146 (E_RNA)
where:
Base-Base interactions energy: -96.409
where: short stacking energy: -37.918
Base-Backbone interact. energy: -0.247
local terms energy: -44.978280
where:
bonds (distance) C4'-P energy: -9.549
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -8.774
flat angles P-C4'-P energy: -7.615
tors. eta vs tors. theta energy: -3.514
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -270.433448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.433448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.908668 (E_RNA)
where:
Base-Base interactions energy: -186.735
where: short stacking energy: -89.675
Base-Backbone interact. energy: -0.001
local terms energy: -85.525412
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -10.028
flat angles C4'-P-C4' energy: -17.987
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -26.290
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -233.331278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.331278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.537422 (E_RNA)
where:
Base-Base interactions energy: -147.725
where: short stacking energy: -62.833
Base-Backbone interact. energy: -0.200
local terms energy: -86.258876
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -16.469
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -209.127431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.155710 (E_RNA)
where:
Base-Base interactions energy: -134.840
where: short stacking energy: -52.164
Base-Backbone interact. energy: -0.669
local terms energy: -73.646203
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -19.328
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -15.580
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: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -217.359847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.359847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.953677 (E_RNA)
where:
Base-Base interactions energy: -139.080
where: short stacking energy: -59.400
Base-Backbone interact. energy: -0.526
local terms energy: -78.347747
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -13.127
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -16.678
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: 7
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -197.358585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.358585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.562228 (E_RNA)
where:
Base-Base interactions energy: -130.525
where: short stacking energy: -53.747
Base-Backbone interact. energy: 0.482
local terms energy: -67.519037
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -19.024
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -9.221
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: 8
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -138.328807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.231918 (E_RNA)
where:
Base-Base interactions energy: -99.799
where: short stacking energy: -35.473
Base-Backbone interact. energy: -0.334
local terms energy: -43.098994
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -2.724
flat angles P-C4'-P energy: -5.757
tors. eta vs tors. theta energy: -2.954
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -146.110159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.110159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.375462 (E_RNA)
where:
Base-Base interactions energy: -94.931
where: short stacking energy: -29.860
Base-Backbone interact. energy: 1.354
local terms energy: -56.284753
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -9.259
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -5.420
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -130.297499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.297499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.895593 (E_RNA)
where:
Base-Base interactions energy: -87.170
where: short stacking energy: -36.007
Base-Backbone interact. energy: -0.182
local terms energy: -50.400801
where:
bonds (distance) C4'-P energy: -11.421
bonds (distance) P-C4' energy: -14.387
flat angles C4'-P-C4' energy: -8.942
flat angles P-C4'-P energy: -2.594
tors. eta vs tors. theta energy: -13.058
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -280.468108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.468108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.843721 (E_RNA)
where:
Base-Base interactions energy: -191.621
where: short stacking energy: -89.530
Base-Backbone interact. energy: -0.001
local terms energy: -89.736720
where:
bonds (distance) C4'-P energy: -14.218
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -15.298
tors. eta vs tors. theta energy: -27.241
Dist. restrs. and SS energy: 0.376 (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: 5
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -233.734197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.734197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.872011 (E_RNA)
where:
Base-Base interactions energy: -150.391
where: short stacking energy: -62.297
Base-Backbone interact. energy: 0.134
local terms energy: -84.379069
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -11.231
tors. eta vs tors. theta energy: -18.006
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -228.858472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.858472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.019076 (E_RNA)
where:
Base-Base interactions energy: -140.533
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.591
local terms energy: -87.895464
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -17.533
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -19.000
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -201.635798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.635798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.126696 (E_RNA)
where:
Base-Base interactions energy: -130.165
where: short stacking energy: -49.050
Base-Backbone interact. energy: -0.607
local terms energy: -71.354506
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -13.436
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -14.751
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -199.590416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.590416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.596639 (E_RNA)
where:
Base-Base interactions energy: -134.974
where: short stacking energy: -51.968
Base-Backbone interact. energy: -0.356
local terms energy: -64.266050
where:
bonds (distance) C4'-P energy: -11.741
bonds (distance) P-C4' energy: -18.677
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -12.159
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: 6, replica: 8
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -170.104811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.104811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.817653 (E_RNA)
where:
Base-Base interactions energy: -106.735
where: short stacking energy: -28.596
Base-Backbone interact. energy: -0.374
local terms energy: -63.708868
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -13.690
flat angles P-C4'-P energy: -5.532
tors. eta vs tors. theta energy: -8.634
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: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -144.094924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.735522 (E_RNA)
where:
Base-Base interactions energy: -91.760
where: short stacking energy: -37.658
Base-Backbone interact. energy: -0.335
local terms energy: -61.639813
where:
bonds (distance) C4'-P energy: -11.295
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -13.411
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -5.641
Dist. restrs. and SS energy: 9.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -163.716734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.494230 (E_RNA)
where:
Base-Base interactions energy: -108.263
where: short stacking energy: -45.533
Base-Backbone interact. energy: -0.714
local terms energy: -56.638264
where:
bonds (distance) C4'-P energy: -11.400
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: -10.168
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -269.763509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.763509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.955470 (E_RNA)
where:
Base-Base interactions energy: -179.489
where: short stacking energy: -86.180
Base-Backbone interact. energy: -0.002
local terms energy: -90.986611
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 0.192 (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: 5
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -220.710816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.969333 (E_RNA)
where:
Base-Base interactions energy: -141.227
where: short stacking energy: -55.585
Base-Backbone interact. energy: -0.215
local terms energy: -80.163394
where:
bonds (distance) C4'-P energy: -16.465
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -15.070
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -211.492772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.492772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.755386 (E_RNA)
where:
Base-Base interactions energy: -141.566
where: short stacking energy: -54.959
Base-Backbone interact. energy: 0.619
local terms energy: -70.808300
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -12.681
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -14.421
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: 7
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -204.872237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.872237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.139348 (E_RNA)
where:
Base-Base interactions energy: -141.294
where: short stacking energy: -56.544
Base-Backbone interact. energy: -0.296
local terms energy: -63.549162
where:
bonds (distance) C4'-P energy: -8.646
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -16.067
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: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -187.472101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.815455 (E_RNA)
where:
Base-Base interactions energy: -119.548
where: short stacking energy: -41.506
Base-Backbone interact. energy: -0.613
local terms energy: -67.654775
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -12.175
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: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -160.643422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.643422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.189192 (E_RNA)
where:
Base-Base interactions energy: -107.090
where: short stacking energy: -40.151
Base-Backbone interact. energy: -0.574
local terms energy: -53.525932
where:
bonds (distance) C4'-P energy: -9.160
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -8.744
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -120.529192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.529192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.634968 (E_RNA)
where:
Base-Base interactions energy: -80.860
where: short stacking energy: -20.568
Base-Backbone interact. energy: -0.251
local terms energy: -45.523937
where:
bonds (distance) C4'-P energy: -6.584
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -13.218
flat angles P-C4'-P energy: -9.438
tors. eta vs tors. theta energy: 2.581
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -155.020286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.020286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.260799 (E_RNA)
where:
Base-Base interactions energy: -97.663
where: short stacking energy: -32.933
Base-Backbone interact. energy: -0.516
local terms energy: -57.920201
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -12.606
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -7.730
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -280.564722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.564722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.642422 (E_RNA)
where:
Base-Base interactions energy: -188.354
where: short stacking energy: -88.959
Base-Backbone interact. energy: -0.002
local terms energy: -93.070465
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -15.313
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -25.367
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -231.597950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.985540 (E_RNA)
where:
Base-Base interactions energy: -157.587
where: short stacking energy: -71.111
Base-Backbone interact. energy: -0.110
local terms energy: -75.073804
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -12.922
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -20.645
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -207.325506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.325506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.890988 (E_RNA)
where:
Base-Base interactions energy: -141.879
where: short stacking energy: -56.600
Base-Backbone interact. energy: -0.569
local terms energy: -66.443223
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -8.941
flat angles C4'-P-C4' energy: -16.057
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -219.232160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.232160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.752243 (E_RNA)
where:
Base-Base interactions energy: -147.409
where: short stacking energy: -67.010
Base-Backbone interact. energy: -0.300
local terms energy: -72.042910
where:
bonds (distance) C4'-P energy: -10.794
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -14.128
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -13.912
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: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -195.058949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.058949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.069772 (E_RNA)
where:
Base-Base interactions energy: -131.014
where: short stacking energy: -52.784
Base-Backbone interact. energy: -0.530
local terms energy: -63.525246
where:
bonds (distance) C4'-P energy: -12.654
bonds (distance) P-C4' energy: -10.221
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -13.026
tors. eta vs tors. theta energy: -12.747
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: 6, replica: 8
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -166.533758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.048046 (E_RNA)
where:
Base-Base interactions energy: -114.737
where: short stacking energy: -40.931
Base-Backbone interact. energy: -0.158
local terms energy: -52.152856
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -14.657
flat angles C4'-P-C4' energy: -9.898
flat angles P-C4'-P energy: -7.411
tors. eta vs tors. theta energy: -5.905
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: 336
Temperature: 1.285714
Total energy: -139.542976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.542976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.545928 (E_RNA)
where:
Base-Base interactions energy: -98.317
where: short stacking energy: -36.010
Base-Backbone interact. energy: -0.274
local terms energy: -46.955120
where:
bonds (distance) C4'-P energy: -9.060
bonds (distance) P-C4' energy: -6.466
flat angles C4'-P-C4' energy: -15.687
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -6.784
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -131.622020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.128294 (E_RNA)
where:
Base-Base interactions energy: -81.363
where: short stacking energy: -22.326
Base-Backbone interact. energy: 0.265
local terms energy: -55.995337
where:
bonds (distance) C4'-P energy: -16.749
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -13.832
flat angles P-C4'-P energy: -8.812
tors. eta vs tors. theta energy: -3.497
Dist. restrs. and SS energy: 4.506 (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: 337
Temperature: 0.900000
Total energy: -275.197203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.197203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.231392 (E_RNA)
where:
Base-Base interactions energy: -182.153
where: short stacking energy: -88.674
Base-Backbone interact. energy: -0.000
local terms energy: -93.078446
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -13.437
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -26.130
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -223.998952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.998952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.440976 (E_RNA)
where:
Base-Base interactions energy: -142.840
where: short stacking energy: -63.019
Base-Backbone interact. energy: -0.914
local terms energy: -80.687258
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 0.442 (S_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: 337
Temperature: 1.028571
Total energy: -212.035341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.035341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.046313 (E_RNA)
where:
Base-Base interactions energy: -153.520
where: short stacking energy: -68.114
Base-Backbone interact. energy: -0.190
local terms energy: -61.548487
where:
bonds (distance) C4'-P energy: -10.642
bonds (distance) P-C4' energy: -14.121
flat angles C4'-P-C4' energy: -11.739
flat angles P-C4'-P energy: -7.531
tors. eta vs tors. theta energy: -17.515
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.213 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -196.482582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.482582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.690257 (E_RNA)
where:
Base-Base interactions energy: -132.021
where: short stacking energy: -47.090
Base-Backbone interact. energy: -0.398
local terms energy: -64.271086
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -11.814
flat angles P-C4'-P energy: -8.578
tors. eta vs tors. theta energy: -9.604
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: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -218.978585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.978585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.406932 (E_RNA)
where:
Base-Base interactions energy: -145.782
where: short stacking energy: -64.564
Base-Backbone interact. energy: -0.358
local terms energy: -73.266962
where:
bonds (distance) C4'-P energy: -10.886
bonds (distance) P-C4' energy: -12.737
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -20.092
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: 6, replica: 8
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -158.243755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.243755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.391852 (E_RNA)
where:
Base-Base interactions energy: -98.273
where: short stacking energy: -37.734
Base-Backbone interact. energy: -0.556
local terms energy: -60.562808
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -4.995
tors. eta vs tors. theta energy: -6.310
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -154.449684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.449684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.205145 (E_RNA)
where:
Base-Base interactions energy: -103.816
where: short stacking energy: -41.515
Base-Backbone interact. energy: -0.442
local terms energy: -54.419903
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -9.596
flat angles C4'-P-C4' energy: -14.178
flat angles P-C4'-P energy: -8.008
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 3.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -116.244556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.244556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.926437 (E_RNA)
where:
Base-Base interactions energy: -88.642
where: short stacking energy: -38.403
Base-Backbone interact. energy: -0.257
local terms energy: -39.731758
where:
bonds (distance) C4'-P energy: -7.981
bonds (distance) P-C4' energy: -11.254
flat angles C4'-P-C4' energy: -7.513
flat angles P-C4'-P energy: -6.583
tors. eta vs tors. theta energy: -6.400
Dist. restrs. and SS energy: 11.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -272.355818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.355818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.730872 (E_RNA)
where:
Base-Base interactions energy: -176.288
where: short stacking energy: -84.347
Base-Backbone interact. energy: -0.002
local terms energy: -96.441441
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -26.668
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -211.943331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.456516 (E_RNA)
where:
Base-Base interactions energy: -136.546
where: short stacking energy: -54.929
Base-Backbone interact. energy: -0.477
local terms energy: -75.433269
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -13.376
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: 3, replica: 5
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -218.424117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.424117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.312614 (E_RNA)
where:
Base-Base interactions energy: -145.464
where: short stacking energy: -62.257
Base-Backbone interact. energy: -0.434
local terms energy: -74.827474
where:
bonds (distance) C4'-P energy: -17.213
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -12.050
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -18.792
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -206.844506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.844506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.843706 (E_RNA)
where:
Base-Base interactions energy: -133.802
where: short stacking energy: -49.938
Base-Backbone interact. energy: 0.081
local terms energy: -74.122690
where:
bonds (distance) C4'-P energy: -14.794
bonds (distance) P-C4' energy: -17.830
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -12.525
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -210.046544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.046544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.747559 (E_RNA)
where:
Base-Base interactions energy: -133.868
where: short stacking energy: -57.742
Base-Backbone interact. energy: -0.319
local terms energy: -76.560036
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -18.093
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -15.592
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: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -164.514912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.508378 (E_RNA)
where:
Base-Base interactions energy: -104.852
where: short stacking energy: -38.969
Base-Backbone interact. energy: -0.404
local terms energy: -61.251890
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -12.435
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -1.820
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -117.275036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.622274 (E_RNA)
where:
Base-Base interactions energy: -68.192
where: short stacking energy: -28.532
Base-Backbone interact. energy: -0.106
local terms energy: -57.324521
where:
bonds (distance) C4'-P energy: -9.727
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -10.650
tors. eta vs tors. theta energy: -6.504
Dist. restrs. and SS energy: 8.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -155.857964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.415754 (E_RNA)
where:
Base-Base interactions energy: -102.052
where: short stacking energy: -42.210
Base-Backbone interact. energy: -0.345
local terms energy: -55.018560
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -9.170
flat angles C4'-P-C4' energy: -9.333
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -10.641
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -271.360118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.360118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.799741 (E_RNA)
where:
Base-Base interactions energy: -180.399
where: short stacking energy: -85.815
Base-Backbone interact. energy: -0.000
local terms energy: -91.400225
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -18.020
flat angles C4'-P-C4' energy: -17.758
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -25.117
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: 339
Temperature: 0.964286
Total energy: -228.645489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.645489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.429707 (E_RNA)
where:
Base-Base interactions energy: -151.886
where: short stacking energy: -73.438
Base-Backbone interact. energy: 0.179
local terms energy: -79.632562
where:
bonds (distance) C4'-P energy: -13.144
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -20.812
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -212.291475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.291475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.693632 (E_RNA)
where:
Base-Base interactions energy: -138.532
where: short stacking energy: -56.756
Base-Backbone interact. energy: -0.709
local terms energy: -73.452301
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -12.416
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -13.257
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: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -219.482953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.482953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.688523 (E_RNA)
where:
Base-Base interactions energy: -144.842
where: short stacking energy: -62.368
Base-Backbone interact. energy: -0.371
local terms energy: -74.475280
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -14.918
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -15.781
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -199.469045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.469045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.761640 (E_RNA)
where:
Base-Base interactions energy: -133.753
where: short stacking energy: -60.524
Base-Backbone interact. energy: -0.901
local terms energy: -67.538566
where:
bonds (distance) C4'-P energy: -11.945
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -11.481
tors. eta vs tors. theta energy: -17.026
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -190.053000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.053000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.177847 (E_RNA)
where:
Base-Base interactions energy: -123.472
where: short stacking energy: -43.318
Base-Backbone interact. energy: 0.093
local terms energy: -66.798323
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -17.798
flat angles C4'-P-C4' energy: -11.706
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -7.669
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: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -119.567972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.567972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.636901 (E_RNA)
where:
Base-Base interactions energy: -77.171
where: short stacking energy: -17.806
Base-Backbone interact. energy: 0.093
local terms energy: -46.558380
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -12.640
flat angles C4'-P-C4' energy: -10.463
flat angles P-C4'-P energy: -5.900
tors. eta vs tors. theta energy: -2.691
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -140.420292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.420292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.444818 (E_RNA)
where:
Base-Base interactions energy: -99.096
where: short stacking energy: -33.755
Base-Backbone interact. energy: 0.058
local terms energy: -51.903039
where:
bonds (distance) C4'-P energy: -11.644
bonds (distance) P-C4' energy: -14.956
flat angles C4'-P-C4' energy: -13.361
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -3.108
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.497 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -269.959086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.959086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.999156 (E_RNA)
where:
Base-Base interactions energy: -185.322
where: short stacking energy: -85.662
Base-Backbone interact. energy: -0.001
local terms energy: -84.676620
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -13.965
flat angles C4'-P-C4' energy: -18.306
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -26.644
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -231.152832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.152832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.004335 (E_RNA)
where:
Base-Base interactions energy: -155.580
where: short stacking energy: -71.753
Base-Backbone interact. energy: -0.431
local terms energy: -76.446299
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -12.553
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -18.298
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -222.001736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.001736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.212270 (E_RNA)
where:
Base-Base interactions energy: -145.236
where: short stacking energy: -58.211
Base-Backbone interact. energy: -0.256
local terms energy: -76.720801
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -13.121
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -196.607884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.607884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.785227 (E_RNA)
where:
Base-Base interactions energy: -134.549
where: short stacking energy: -57.915
Base-Backbone interact. energy: -0.206
local terms energy: -62.030269
where:
bonds (distance) C4'-P energy: -12.630
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -13.158
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -7.862
Dist. restrs. and SS energy: 0.177 (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: 8
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -192.582901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.723066 (E_RNA)
where:
Base-Base interactions energy: -131.608
where: short stacking energy: -50.593
Base-Backbone interact. energy: -0.260
local terms energy: -60.855212
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -13.715
flat angles C4'-P-C4' energy: -12.779
flat angles P-C4'-P energy: -4.443
tors. eta vs tors. theta energy: -11.845
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: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -202.899455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.309285 (E_RNA)
where:
Base-Base interactions energy: -140.101
where: short stacking energy: -54.646
Base-Backbone interact. energy: -0.553
local terms energy: -62.655719
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -10.022
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -15.661
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -145.168973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.978204 (E_RNA)
where:
Base-Base interactions energy: -91.028
where: short stacking energy: -27.137
Base-Backbone interact. energy: 1.331
local terms energy: -59.281737
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -7.300
flat angles C4'-P-C4' energy: -14.127
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -7.146
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -149.472106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.472106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.956395 (E_RNA)
where:
Base-Base interactions energy: -99.027
where: short stacking energy: -42.263
Base-Backbone interact. energy: -0.531
local terms energy: -53.935092
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -13.032
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -3.093
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -273.782608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.782608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.957492 (E_RNA)
where:
Base-Base interactions energy: -181.737
where: short stacking energy: -83.685
Base-Backbone interact. energy: -0.001
local terms energy: -92.219274
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -18.980
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -25.454
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: 7
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -215.990759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.990759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.264947 (E_RNA)
where:
Base-Base interactions energy: -142.447
where: short stacking energy: -59.004
Base-Backbone interact. energy: -0.451
local terms energy: -74.367104
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -14.398
flat angles C4'-P-C4' energy: -12.148
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -20.734
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -235.770970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.770970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.062465 (E_RNA)
where:
Base-Base interactions energy: -153.064
where: short stacking energy: -70.629
Base-Backbone interact. energy: -0.355
local terms energy: -82.643910
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -17.441
flat angles P-C4'-P energy: -12.275
tors. eta vs tors. theta energy: -20.228
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: 8
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -211.371584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.563092 (E_RNA)
where:
Base-Base interactions energy: -142.902
where: short stacking energy: -60.447
Base-Backbone interact. energy: 0.095
local terms energy: -68.756130
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -13.262
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -11.711
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: 1
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -173.231469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.231469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.925559 (E_RNA)
where:
Base-Base interactions energy: -115.783
where: short stacking energy: -41.600
Base-Backbone interact. energy: -0.273
local terms energy: -58.151681
where:
bonds (distance) C4'-P energy: -10.789
bonds (distance) P-C4' energy: -13.448
flat angles C4'-P-C4' energy: -16.502
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -177.676240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.676240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.483336 (E_RNA)
where:
Base-Base interactions energy: -115.116
where: short stacking energy: -49.112
Base-Backbone interact. energy: 0.956
local terms energy: -64.625888
where:
bonds (distance) C4'-P energy: -11.351
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -13.672
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: -15.203
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -169.506751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.506751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.117802 (E_RNA)
where:
Base-Base interactions energy: -120.129
where: short stacking energy: -40.711
Base-Backbone interact. energy: -0.389
local terms energy: -50.599644
where:
bonds (distance) C4'-P energy: -12.522
bonds (distance) P-C4' energy: -12.759
flat angles C4'-P-C4' energy: -13.494
flat angles P-C4'-P energy: -2.764
tors. eta vs tors. theta energy: -9.061
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -118.117246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.117246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.233749 (E_RNA)
where:
Base-Base interactions energy: -82.400
where: short stacking energy: -21.460
Base-Backbone interact. energy: -1.193
local terms energy: -43.640805
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -4.728
flat angles P-C4'-P energy: -3.261
tors. eta vs tors. theta energy: -2.898
Dist. restrs. and SS energy: 9.117 (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: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -282.376903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.376903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.579117 (E_RNA)
where:
Base-Base interactions energy: -182.979
where: short stacking energy: -85.728
Base-Backbone interact. energy: -0.000
local terms energy: -99.600556
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -19.444
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -235.023556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.023556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.427701 (E_RNA)
where:
Base-Base interactions energy: -157.714
where: short stacking energy: -63.425
Base-Backbone interact. energy: -0.394
local terms energy: -77.319901
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -9.963
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -17.440
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: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -213.118468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.118468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.312033 (E_RNA)
where:
Base-Base interactions energy: -135.281
where: short stacking energy: -63.823
Base-Backbone interact. energy: -0.269
local terms energy: -77.761441
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -7.063
tors. eta vs tors. theta energy: -17.264
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: 4, replica: 5
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -218.474868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.178507 (E_RNA)
where:
Base-Base interactions energy: -152.913
where: short stacking energy: -67.598
Base-Backbone interact. energy: -0.343
local terms energy: -66.504498
where:
bonds (distance) C4'-P energy: -10.906
bonds (distance) P-C4' energy: -15.308
flat angles C4'-P-C4' energy: -10.906
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -20.689
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -198.975618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.601024 (E_RNA)
where:
Base-Base interactions energy: -132.168
where: short stacking energy: -52.037
Base-Backbone interact. energy: -0.564
local terms energy: -66.869124
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -13.331
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -167.032619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.153105 (E_RNA)
where:
Base-Base interactions energy: -121.669
where: short stacking energy: -44.169
Base-Backbone interact. energy: 0.694
local terms energy: -47.933498
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -16.499
flat angles C4'-P-C4' energy: -8.251
flat angles P-C4'-P energy: -8.337
tors. eta vs tors. theta energy: -4.623
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -177.435359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.435359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.901861 (E_RNA)
where:
Base-Base interactions energy: -123.067
where: short stacking energy: -46.912
Base-Backbone interact. energy: 1.746
local terms energy: -56.581018
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -2.210
tors. eta vs tors. theta energy: -8.963
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: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -144.044466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.044466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.267138 (E_RNA)
where:
Base-Base interactions energy: -89.699
where: short stacking energy: -26.306
Base-Backbone interact. energy: -0.121
local terms energy: -58.446842
where:
bonds (distance) C4'-P energy: -11.624
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -11.932
flat angles P-C4'-P energy: -9.712
tors. eta vs tors. theta energy: -6.931
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -279.404168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.404168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.839868 (E_RNA)
where:
Base-Base interactions energy: -184.683
where: short stacking energy: -90.554
Base-Backbone interact. energy: -0.000
local terms energy: -95.156310
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -27.796
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: 8
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -213.517307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.888190 (E_RNA)
where:
Base-Base interactions energy: -143.036
where: short stacking energy: -59.464
Base-Backbone interact. energy: -0.270
local terms energy: -70.581852
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -9.720
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: 7
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -219.772771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.772771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.909657 (E_RNA)
where:
Base-Base interactions energy: -150.083
where: short stacking energy: -61.388
Base-Backbone interact. energy: -0.270
local terms energy: -70.557459
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -6.218
tors. eta vs tors. theta energy: -18.825
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -203.503935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.870463 (E_RNA)
where:
Base-Base interactions energy: -135.707
where: short stacking energy: -51.897
Base-Backbone interact. energy: -0.471
local terms energy: -68.139736
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -14.148
flat angles C4'-P-C4' energy: -11.521
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -12.713
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -200.589236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.589236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.459180 (E_RNA)
where:
Base-Base interactions energy: -136.849
where: short stacking energy: -63.260
Base-Backbone interact. energy: -0.185
local terms energy: -66.758910
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -12.473
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -15.632
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -162.032191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.544029 (E_RNA)
where:
Base-Base interactions energy: -110.714
where: short stacking energy: -40.232
Base-Backbone interact. energy: -0.134
local terms energy: -52.719883
where:
bonds (distance) C4'-P energy: -12.020
bonds (distance) P-C4' energy: -16.052
flat angles C4'-P-C4' energy: -1.385
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -10.137
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -178.056727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.056727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.976219 (E_RNA)
where:
Base-Base interactions energy: -118.759
where: short stacking energy: -51.951
Base-Backbone interact. energy: 0.356
local terms energy: -60.572727
where:
bonds (distance) C4'-P energy: -14.299
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -7.378
tors. eta vs tors. theta energy: -5.292
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -137.942102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.942102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.277239 (E_RNA)
where:
Base-Base interactions energy: -85.429
where: short stacking energy: -29.617
Base-Backbone interact. energy: 0.619
local terms energy: -56.467385
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -7.505
flat angles P-C4'-P energy: -12.890
tors. eta vs tors. theta energy: -5.226
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -277.675084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.675084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.696289 (E_RNA)
where:
Base-Base interactions energy: -187.856
where: short stacking energy: -89.569
Base-Backbone interact. energy: -0.001
local terms energy: -89.839523
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -27.980
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: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -215.774136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.774136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.252422 (E_RNA)
where:
Base-Base interactions energy: -146.652
where: short stacking energy: -60.008
Base-Backbone interact. energy: -0.156
local terms energy: -69.444891
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -16.309
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -18.694
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -219.520476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.646869 (E_RNA)
where:
Base-Base interactions energy: -146.723
where: short stacking energy: -60.610
Base-Backbone interact. energy: -0.486
local terms energy: -72.731629
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -15.219
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -221.169233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.260101 (E_RNA)
where:
Base-Base interactions energy: -138.976
where: short stacking energy: -53.741
Base-Backbone interact. energy: 0.817
local terms energy: -83.101161
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -19.990
flat angles C4'-P-C4' energy: -17.170
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -17.652
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -206.763351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.763351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.140734 (E_RNA)
where:
Base-Base interactions energy: -141.346
where: short stacking energy: -55.623
Base-Backbone interact. energy: -0.319
local terms energy: -66.447545
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -14.676
flat angles C4'-P-C4' energy: -13.033
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -15.197
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -177.089894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.716401 (E_RNA)
where:
Base-Base interactions energy: -121.662
where: short stacking energy: -41.084
Base-Backbone interact. energy: 0.113
local terms energy: -56.167231
where:
bonds (distance) C4'-P energy: -11.359
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -9.328
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -6.959
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: 7, replica: 4
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -138.273169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.649239 (E_RNA)
where:
Base-Base interactions energy: -79.573
where: short stacking energy: -26.124
Base-Backbone interact. energy: -0.227
local terms energy: -60.849495
where:
bonds (distance) C4'-P energy: -15.446
bonds (distance) P-C4' energy: -11.656
flat angles C4'-P-C4' energy: -11.125
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -9.633
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: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -147.383446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.288664 (E_RNA)
where:
Base-Base interactions energy: -98.545
where: short stacking energy: -39.414
Base-Backbone interact. energy: -0.258
local terms energy: -53.501140
where:
bonds (distance) C4'-P energy: -14.452
bonds (distance) P-C4' energy: -15.054
flat angles C4'-P-C4' energy: -8.926
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -3.188
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -276.364333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.364333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.438595 (E_RNA)
where:
Base-Base interactions energy: -184.678
where: short stacking energy: -88.479
Base-Backbone interact. energy: -0.001
local terms energy: -91.759394
where:
bonds (distance) C4'-P energy: -18.422
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -24.764
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: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -203.737897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.737897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.919209 (E_RNA)
where:
Base-Base interactions energy: -136.456
where: short stacking energy: -53.747
Base-Backbone interact. energy: -0.392
local terms energy: -67.071071
where:
bonds (distance) C4'-P energy: -11.697
bonds (distance) P-C4' energy: -14.332
flat angles C4'-P-C4' energy: -15.726
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -13.677
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -206.451080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.451080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.746908 (E_RNA)
where:
Base-Base interactions energy: -140.610
where: short stacking energy: -52.499
Base-Backbone interact. energy: -0.470
local terms energy: -65.666214
where:
bonds (distance) C4'-P energy: -11.512
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -15.591
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -13.907
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: 5
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -225.822449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.822449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.865568 (E_RNA)
where:
Base-Base interactions energy: -153.879
where: short stacking energy: -70.965
Base-Backbone interact. energy: -0.438
local terms energy: -72.867993
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -15.464
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -20.500
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -229.922095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.922095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.160651 (E_RNA)
where:
Base-Base interactions energy: -150.998
where: short stacking energy: -65.427
Base-Backbone interact. energy: -0.489
local terms energy: -78.674261
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -13.358
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: -18.861
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: 6, replica: 6
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -156.680440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.680440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.612312 (E_RNA)
where:
Base-Base interactions energy: -101.392
where: short stacking energy: -37.594
Base-Backbone interact. energy: -0.598
local terms energy: -57.847746
where:
bonds (distance) C4'-P energy: -12.731
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -13.044
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -3.382
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -160.064385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.004042 (E_RNA)
where:
Base-Base interactions energy: -101.672
where: short stacking energy: -38.187
Base-Backbone interact. energy: 1.600
local terms energy: -66.569397
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -12.290
flat angles P-C4'-P energy: -8.903
tors. eta vs tors. theta energy: -11.608
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.637 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -138.585887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.585887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.332893 (E_RNA)
where:
Base-Base interactions energy: -80.435
where: short stacking energy: -19.009
Base-Backbone interact. energy: -0.260
local terms energy: -60.638352
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -7.451
tors. eta vs tors. theta energy: -6.252
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -270.415809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.415809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.459725 (E_RNA)
where:
Base-Base interactions energy: -180.405
where: short stacking energy: -87.059
Base-Backbone interact. energy: -0.000
local terms energy: -90.054046
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -18.799
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -24.200
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: 2
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -201.680145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.680145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.689685 (E_RNA)
where:
Base-Base interactions energy: -129.764
where: short stacking energy: -49.075
Base-Backbone interact. energy: -0.418
local terms energy: -73.294733
where:
bonds (distance) C4'-P energy: -12.431
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -11.151
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -221.031410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.031410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.125575 (E_RNA)
where:
Base-Base interactions energy: -141.125
where: short stacking energy: -57.076
Base-Backbone interact. energy: -0.204
local terms energy: -79.797109
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -17.747
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: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -208.429250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.429250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.840855 (E_RNA)
where:
Base-Base interactions energy: -137.553
where: short stacking energy: -54.507
Base-Backbone interact. energy: -0.622
local terms energy: -71.665720
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -14.361
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -13.886
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -221.708563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.567340 (E_RNA)
where:
Base-Base interactions energy: -142.610
where: short stacking energy: -60.302
Base-Backbone interact. energy: -0.294
local terms energy: -79.663368
where:
bonds (distance) C4'-P energy: -15.504
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -15.856
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -20.298
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -149.821267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.821267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.691675 (E_RNA)
where:
Base-Base interactions energy: -104.550
where: short stacking energy: -31.877
Base-Backbone interact. energy: -0.431
local terms energy: -50.924124
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -1.896
tors. eta vs tors. theta energy: -2.827
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -162.880594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.880594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.749278 (E_RNA)
where:
Base-Base interactions energy: -106.798
where: short stacking energy: -37.542
Base-Backbone interact. energy: -0.030
local terms energy: -65.047464
where:
bonds (distance) C4'-P energy: -12.496
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -9.633
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -138.538105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.675873 (E_RNA)
where:
Base-Base interactions energy: -100.452
where: short stacking energy: -35.115
Base-Backbone interact. energy: 5.674
local terms energy: -48.897917
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -9.822
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -275.640406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.640406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.747494 (E_RNA)
where:
Base-Base interactions energy: -186.007
where: short stacking energy: -90.630
Base-Backbone interact. energy: -0.000
local terms energy: -89.740277
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -16.516
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -25.824
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -225.147127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.147127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.326405 (E_RNA)
where:
Base-Base interactions energy: -153.690
where: short stacking energy: -64.989
Base-Backbone interact. energy: -0.136
local terms energy: -72.372958
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -13.464
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -17.601
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -195.359921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.359921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.097229 (E_RNA)
where:
Base-Base interactions energy: -129.707
where: short stacking energy: -47.744
Base-Backbone interact. energy: -0.290
local terms energy: -66.100522
where:
bonds (distance) C4'-P energy: -16.908
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -15.919
flat angles P-C4'-P energy: -7.569
tors. eta vs tors. theta energy: -9.495
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -218.018271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.018271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.983026 (E_RNA)
where:
Base-Base interactions energy: -144.501
where: short stacking energy: -65.150
Base-Backbone interact. energy: -0.322
local terms energy: -74.160145
where:
bonds (distance) C4'-P energy: -12.716
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -16.916
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -188.404293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.695364 (E_RNA)
where:
Base-Base interactions energy: -127.711
where: short stacking energy: -50.508
Base-Backbone interact. energy: -0.540
local terms energy: -60.445136
where:
bonds (distance) C4'-P energy: -13.618
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -10.355
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: -14.218
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: 4
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -181.216111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.216111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.400054 (E_RNA)
where:
Base-Base interactions energy: -122.278
where: short stacking energy: -41.877
Base-Backbone interact. energy: -0.099
local terms energy: -60.200327
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -13.360
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -8.020
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -161.906551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.906551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.327752 (E_RNA)
where:
Base-Base interactions energy: -107.211
where: short stacking energy: -34.083
Base-Backbone interact. energy: 1.027
local terms energy: -58.143623
where:
bonds (distance) C4'-P energy: -11.328
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -14.110
flat angles P-C4'-P energy: -7.214
tors. eta vs tors. theta energy: -4.558
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -173.238030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.238030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.147357 (E_RNA)
where:
Base-Base interactions energy: -115.984
where: short stacking energy: -37.470
Base-Backbone interact. energy: -0.263
local terms energy: -57.900095
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -8.549
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -10.190
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -274.494559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.494559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.018568 (E_RNA)
where:
Base-Base interactions energy: -185.551
where: short stacking energy: -90.511
Base-Backbone interact. energy: -0.000
local terms energy: -89.592007
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -25.001
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -227.270476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.734684 (E_RNA)
where:
Base-Base interactions energy: -154.667
where: short stacking energy: -64.872
Base-Backbone interact. energy: -0.120
local terms energy: -73.042325
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -6.968
tors. eta vs tors. theta energy: -18.175
Dist. restrs. and SS energy: 0.464 (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: 7
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -237.103753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.215676 (E_RNA)
where:
Base-Base interactions energy: -151.833
where: short stacking energy: -66.739
Base-Backbone interact. energy: -0.151
local terms energy: -85.232372
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -18.697
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -18.684
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: 4, replica: 2
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -202.254383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.293203 (E_RNA)
where:
Base-Base interactions energy: -126.191
where: short stacking energy: -49.562
Base-Backbone interact. energy: -0.644
local terms energy: -75.457759
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -11.505
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: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -191.105986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.105986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.120824 (E_RNA)
where:
Base-Base interactions energy: -122.490
where: short stacking energy: -47.204
Base-Backbone interact. energy: -0.367
local terms energy: -70.263374
where:
bonds (distance) C4'-P energy: -11.217
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -12.127
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -186.909845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.909845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.101868 (E_RNA)
where:
Base-Base interactions energy: -122.160
where: short stacking energy: -47.708
Base-Backbone interact. energy: -0.216
local terms energy: -64.725026
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -11.538
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -10.290
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: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -168.734482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.800411 (E_RNA)
where:
Base-Base interactions energy: -103.681
where: short stacking energy: -36.583
Base-Backbone interact. energy: -0.347
local terms energy: -66.849901
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -13.383
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -10.566
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -162.069081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.069081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.543793 (E_RNA)
where:
Base-Base interactions energy: -122.448
where: short stacking energy: -43.789
Base-Backbone interact. energy: 0.583
local terms energy: -40.685791
where:
bonds (distance) C4'-P energy: -8.302
bonds (distance) P-C4' energy: -13.059
flat angles C4'-P-C4' energy: -8.922
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -1.484
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -267.459911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.459911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.629268 (E_RNA)
where:
Base-Base interactions energy: -180.905
where: short stacking energy: -92.102
Base-Backbone interact. energy: -0.037
local terms energy: -86.957252
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -25.645
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -225.598964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.136194 (E_RNA)
where:
Base-Base interactions energy: -142.081
where: short stacking energy: -61.142
Base-Backbone interact. energy: -0.303
local terms energy: -83.752056
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -19.193
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: 5
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -228.999773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.999773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.207925 (E_RNA)
where:
Base-Base interactions energy: -153.952
where: short stacking energy: -63.540
Base-Backbone interact. energy: 0.658
local terms energy: -76.116455
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -6.671
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -209.351584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.351584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.610990 (E_RNA)
where:
Base-Base interactions energy: -133.471
where: short stacking energy: -47.675
Base-Backbone interact. energy: -0.673
local terms energy: -76.310445
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -15.879
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -16.365
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -210.582821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.582821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.229322 (E_RNA)
where:
Base-Base interactions energy: -140.689
where: short stacking energy: -58.635
Base-Backbone interact. energy: -0.440
local terms energy: -70.100433
where:
bonds (distance) C4'-P energy: -9.618
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -13.860
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -16.614
Dist. restrs. and SS energy: 0.647 (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: 4
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -192.600132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.600132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.864562 (E_RNA)
where:
Base-Base interactions energy: -120.993
where: short stacking energy: -43.917
Base-Backbone interact. energy: -0.314
local terms energy: -72.498919
where:
bonds (distance) C4'-P energy: -13.367
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -15.200
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -161.049751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.049751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.960594 (E_RNA)
where:
Base-Base interactions energy: -101.914
where: short stacking energy: -37.210
Base-Backbone interact. energy: 0.072
local terms energy: -62.118527
where:
bonds (distance) C4'-P energy: -10.599
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -9.097
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -165.603529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.603529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.396944 (E_RNA)
where:
Base-Base interactions energy: -117.788
where: short stacking energy: -46.807
Base-Backbone interact. energy: -0.888
local terms energy: -47.721068
where:
bonds (distance) C4'-P energy: -12.431
bonds (distance) P-C4' energy: -10.490
flat angles C4'-P-C4' energy: -10.082
flat angles P-C4'-P energy: -5.042
tors. eta vs tors. theta energy: -9.676
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -272.569611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.569611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.659071 (E_RNA)
where:
Base-Base interactions energy: -179.164
where: short stacking energy: -86.819
Base-Backbone interact. energy: -0.008
local terms energy: -93.487240
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -19.770
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -13.922
tors. eta vs tors. theta energy: -26.870
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: 2, replica: 7
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -223.859886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.859886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.036786 (E_RNA)
where:
Base-Base interactions energy: -146.057
where: short stacking energy: -58.902
Base-Backbone interact. energy: -0.214
local terms energy: -77.765312
where:
bonds (distance) C4'-P energy: -12.843
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -13.789
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -14.996
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -211.740095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.740095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.235093 (E_RNA)
where:
Base-Base interactions energy: -141.044
where: short stacking energy: -54.852
Base-Backbone interact. energy: -1.099
local terms energy: -70.690514
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -13.339
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -13.288
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -209.219546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.219546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.566578 (E_RNA)
where:
Base-Base interactions energy: -138.908
where: short stacking energy: -55.034
Base-Backbone interact. energy: 0.074
local terms energy: -70.733060
where:
bonds (distance) C4'-P energy: -9.091
bonds (distance) P-C4' energy: -15.452
flat angles C4'-P-C4' energy: -17.050
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -203.706782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.706782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.309540 (E_RNA)
where:
Base-Base interactions energy: -137.008
where: short stacking energy: -58.712
Base-Backbone interact. energy: -0.231
local terms energy: -67.069734
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -13.081
flat angles P-C4'-P energy: -6.721
tors. eta vs tors. theta energy: -16.002
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -170.825821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.825821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.625888 (E_RNA)
where:
Base-Base interactions energy: -116.393
where: short stacking energy: -48.256
Base-Backbone interact. energy: -0.137
local terms energy: -57.397462
where:
bonds (distance) C4'-P energy: -9.568
bonds (distance) P-C4' energy: -17.533
flat angles C4'-P-C4' energy: -11.719
flat angles P-C4'-P energy: -7.968
tors. eta vs tors. theta energy: -10.609
Dist. restrs. and SS energy: 1.800 (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: 6
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -165.833191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.833191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.132530 (E_RNA)
where:
Base-Base interactions energy: -119.430
where: short stacking energy: -44.565
Base-Backbone interact. energy: -0.270
local terms energy: -46.432103
where:
bonds (distance) C4'-P energy: -9.513
bonds (distance) P-C4' energy: -9.939
flat angles C4'-P-C4' energy: -14.649
flat angles P-C4'-P energy: -6.806
tors. eta vs tors. theta energy: -5.524
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: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -137.432737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.432737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.384347 (E_RNA)
where:
Base-Base interactions energy: -81.578
where: short stacking energy: -41.028
Base-Backbone interact. energy: -0.230
local terms energy: -59.237562
where:
bonds (distance) C4'-P energy: -12.655
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -12.231
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -9.533
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -271.001328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.052029 (E_RNA)
where:
Base-Base interactions energy: -181.869
where: short stacking energy: -88.164
Base-Backbone interact. energy: -0.008
local terms energy: -89.929194
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -25.297
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -214.999846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.999846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.162511 (E_RNA)
where:
Base-Base interactions energy: -142.384
where: short stacking energy: -54.178
Base-Backbone interact. energy: -0.887
local terms energy: -71.891883
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -13.117
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: 7
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -223.015101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.015101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.198488 (E_RNA)
where:
Base-Base interactions energy: -148.135
where: short stacking energy: -62.140
Base-Backbone interact. energy: -0.391
local terms energy: -74.672487
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -14.981
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -16.677
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -198.616262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.818296 (E_RNA)
where:
Base-Base interactions energy: -135.256
where: short stacking energy: -51.608
Base-Backbone interact. energy: -0.367
local terms energy: -63.195418
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -10.724
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -8.897
tors. eta vs tors. theta energy: -12.101
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: 5
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -197.293190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.579585 (E_RNA)
where:
Base-Base interactions energy: -134.336
where: short stacking energy: -56.558
Base-Backbone interact. energy: -0.031
local terms energy: -66.421653
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -10.565
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -13.399
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -193.566465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.566465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.570140 (E_RNA)
where:
Base-Base interactions energy: -119.870
where: short stacking energy: -45.105
Base-Backbone interact. energy: -0.487
local terms energy: -74.213607
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -12.063
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -174.120684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.120684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.252008 (E_RNA)
where:
Base-Base interactions energy: -119.347
where: short stacking energy: -42.598
Base-Backbone interact. energy: 0.746
local terms energy: -58.113929
where:
bonds (distance) C4'-P energy: -11.005
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -6.732
tors. eta vs tors. theta energy: -7.715
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -137.395799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.122306 (E_RNA)
where:
Base-Base interactions energy: -88.574
where: short stacking energy: -34.725
Base-Backbone interact. energy: -0.557
local terms energy: -51.991757
where:
bonds (distance) C4'-P energy: -9.630
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -13.299
flat angles P-C4'-P energy: -5.167
tors. eta vs tors. theta energy: -4.703
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -269.137106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.137106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.334492 (E_RNA)
where:
Base-Base interactions energy: -185.386
where: short stacking energy: -82.974
Base-Backbone interact. energy: -0.002
local terms energy: -84.443893
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -13.311
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -26.298
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -220.291844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.291844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.415620 (E_RNA)
where:
Base-Base interactions energy: -149.890
where: short stacking energy: -57.540
Base-Backbone interact. energy: -1.152
local terms energy: -69.372884
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -12.482
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -12.618
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -224.128722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.128722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.228905 (E_RNA)
where:
Base-Base interactions energy: -150.134
where: short stacking energy: -62.400
Base-Backbone interact. energy: -0.436
local terms energy: -73.659031
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -15.855
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -15.966
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: 352
Temperature: 1.092857
Total energy: -199.955254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.955254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.056223 (E_RNA)
where:
Base-Base interactions energy: -136.977
where: short stacking energy: -48.782
Base-Backbone interact. energy: 1.694
local terms energy: -64.773078
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -14.224
flat angles C4'-P-C4' energy: -13.007
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -11.399
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -191.263240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.263240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.540113 (E_RNA)
where:
Base-Base interactions energy: -124.047
where: short stacking energy: -42.627
Base-Backbone interact. energy: -0.341
local terms energy: -67.248398
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -11.439
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -193.109348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.109348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.937100 (E_RNA)
where:
Base-Base interactions energy: -137.468
where: short stacking energy: -55.560
Base-Backbone interact. energy: -0.112
local terms energy: -57.985460
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -10.572
flat angles P-C4'-P energy: -5.631
tors. eta vs tors. theta energy: -12.983
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -197.301143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.301143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.206973 (E_RNA)
where:
Base-Base interactions energy: -134.594
where: short stacking energy: -52.788
Base-Backbone interact. energy: -0.393
local terms energy: -64.889901
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -15.000
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -8.867
tors. eta vs tors. theta energy: -12.872
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -151.455719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.455719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.104277 (E_RNA)
where:
Base-Base interactions energy: -93.362
where: short stacking energy: -38.430
Base-Backbone interact. energy: 0.658
local terms energy: -60.701565
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -15.090
flat angles C4'-P-C4' energy: -12.498
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -8.299
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -269.154758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.154758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.174291 (E_RNA)
where:
Base-Base interactions energy: -180.852
where: short stacking energy: -86.753
Base-Backbone interact. energy: -0.005
local terms energy: -89.431357
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -25.505
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -225.344389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.344389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.658192 (E_RNA)
where:
Base-Base interactions energy: -145.360
where: short stacking energy: -58.458
Base-Backbone interact. energy: -0.296
local terms energy: -80.002564
where:
bonds (distance) C4'-P energy: -15.231
bonds (distance) P-C4' energy: -19.198
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -18.429
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -214.088831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.088831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.151519 (E_RNA)
where:
Base-Base interactions energy: -137.456
where: short stacking energy: -47.244
Base-Backbone interact. energy: -0.701
local terms energy: -75.994681
where:
bonds (distance) C4'-P energy: -12.288
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -11.773
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: 4, replica: 8
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -205.179723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.441896 (E_RNA)
where:
Base-Base interactions energy: -138.184
where: short stacking energy: -52.272
Base-Backbone interact. energy: -0.203
local terms energy: -67.054807
where:
bonds (distance) C4'-P energy: -9.848
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -15.962
flat angles P-C4'-P energy: -9.062
tors. eta vs tors. theta energy: -15.668
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -191.238537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.238537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.380781 (E_RNA)
where:
Base-Base interactions energy: -129.678
where: short stacking energy: -51.021
Base-Backbone interact. energy: -0.245
local terms energy: -61.936830
where:
bonds (distance) C4'-P energy: -12.936
bonds (distance) P-C4' energy: -12.643
flat angles C4'-P-C4' energy: -12.945
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -10.443
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -168.626574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.444665 (E_RNA)
where:
Base-Base interactions energy: -115.909
where: short stacking energy: -44.036
Base-Backbone interact. energy: -0.155
local terms energy: -55.663692
where:
bonds (distance) C4'-P energy: -13.619
bonds (distance) P-C4' energy: -13.586
flat angles C4'-P-C4' energy: -12.742
flat angles P-C4'-P energy: -6.276
tors. eta vs tors. theta energy: -9.441
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -193.938355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.814936 (E_RNA)
where:
Base-Base interactions energy: -128.999
where: short stacking energy: -54.412
Base-Backbone interact. energy: -0.113
local terms energy: -65.910256
where:
bonds (distance) C4'-P energy: -16.705
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -1.912
tors. eta vs tors. theta energy: -15.511
Dist. restrs. and SS energy: 0.877 (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: 353
Temperature: 1.350000
Total energy: -135.165487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.165487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.078323 (E_RNA)
where:
Base-Base interactions energy: -104.672
where: short stacking energy: -47.571
Base-Backbone interact. energy: -0.259
local terms energy: -37.511082
where:
bonds (distance) C4'-P energy: -8.513
bonds (distance) P-C4' energy: -11.946
flat angles C4'-P-C4' energy: -3.280
flat angles P-C4'-P energy: -2.740
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 6.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -269.812922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.384783 (E_RNA)
where:
Base-Base interactions energy: -175.796
where: short stacking energy: -87.165
Base-Backbone interact. energy: -0.045
local terms energy: -94.544043
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -26.983
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -227.541357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.541357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.551236 (E_RNA)
where:
Base-Base interactions energy: -139.866
where: short stacking energy: -59.741
Base-Backbone interact. energy: -0.276
local terms energy: -87.409226
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -16.033
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -19.611
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -212.708458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.901774 (E_RNA)
where:
Base-Base interactions energy: -140.886
where: short stacking energy: -51.827
Base-Backbone interact. energy: -0.628
local terms energy: -71.387877
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -12.095
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: 8
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -214.847172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.847172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.105003 (E_RNA)
where:
Base-Base interactions energy: -148.629
where: short stacking energy: -62.586
Base-Backbone interact. energy: -0.073
local terms energy: -67.099090
where:
bonds (distance) C4'-P energy: -13.214
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -12.321
Dist. restrs. and SS energy: 0.258 (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: 4
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -171.588681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.588681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.777823 (E_RNA)
where:
Base-Base interactions energy: -121.594
where: short stacking energy: -45.754
Base-Backbone interact. energy: -0.294
local terms energy: -51.519649
where:
bonds (distance) C4'-P energy: -9.548
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -4.310
tors. eta vs tors. theta energy: -6.381
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -187.861186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.861186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.992417 (E_RNA)
where:
Base-Base interactions energy: -126.484
where: short stacking energy: -43.892
Base-Backbone interact. energy: -0.179
local terms energy: -61.870664
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -11.903
flat angles C4'-P-C4' energy: -13.163
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -9.763
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -194.726588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.726588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.773705 (E_RNA)
where:
Base-Base interactions energy: -139.462
where: short stacking energy: -59.998
Base-Backbone interact. energy: -0.093
local terms energy: -57.342563
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -12.348
flat angles C4'-P-C4' energy: -9.328
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -14.851
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -155.747026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.747026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.583376 (E_RNA)
where:
Base-Base interactions energy: -99.896
where: short stacking energy: -36.449
Base-Backbone interact. energy: -0.080
local terms energy: -57.607007
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -11.174
flat angles C4'-P-C4' energy: -10.229
flat angles P-C4'-P energy: -12.014
tors. eta vs tors. theta energy: -8.026
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -280.511805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.511805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.581270 (E_RNA)
where:
Base-Base interactions energy: -186.618
where: short stacking energy: -91.992
Base-Backbone interact. energy: -0.001
local terms energy: -94.462278
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -15.167
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -25.996
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -227.809406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.867300 (E_RNA)
where:
Base-Base interactions energy: -153.109
where: short stacking energy: -62.575
Base-Backbone interact. energy: 1.707
local terms energy: -76.525450
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -15.372
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -14.056
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -214.651001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.651001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.852898 (E_RNA)
where:
Base-Base interactions energy: -144.449
where: short stacking energy: -54.975
Base-Backbone interact. energy: -0.712
local terms energy: -69.692121
where:
bonds (distance) C4'-P energy: -8.224
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -13.856
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: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -188.236256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.071244 (E_RNA)
where:
Base-Base interactions energy: -127.809
where: short stacking energy: -51.378
Base-Backbone interact. energy: -0.366
local terms energy: -60.896272
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -8.749
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -9.015
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: 0.835 (S_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: 355
Temperature: 1.157143
Total energy: -194.525758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.525758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.201164 (E_RNA)
where:
Base-Base interactions energy: -126.113
where: short stacking energy: -45.839
Base-Backbone interact. energy: -0.008
local terms energy: -70.458588
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -8.408
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -202.718719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.718719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.000811 (E_RNA)
where:
Base-Base interactions energy: -136.471
where: short stacking energy: -52.018
Base-Backbone interact. energy: -0.151
local terms energy: -67.302721
where:
bonds (distance) C4'-P energy: -10.414
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -10.354
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -16.146
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -183.336458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.336458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.349935 (E_RNA)
where:
Base-Base interactions energy: -123.196
where: short stacking energy: -47.956
Base-Backbone interact. energy: -0.023
local terms energy: -61.130354
where:
bonds (distance) C4'-P energy: -12.761
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -12.538
flat angles P-C4'-P energy: -5.466
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -160.923772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.923772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.126046 (E_RNA)
where:
Base-Base interactions energy: -104.729
where: short stacking energy: -43.737
Base-Backbone interact. energy: 1.461
local terms energy: -58.858029
where:
bonds (distance) C4'-P energy: -14.163
bonds (distance) P-C4' energy: -9.700
flat angles C4'-P-C4' energy: -12.429
flat angles P-C4'-P energy: -6.766
tors. eta vs tors. theta energy: -15.799
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -277.254609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.337373 (E_RNA)
where:
Base-Base interactions energy: -185.272
where: short stacking energy: -90.608
Base-Backbone interact. energy: -0.000
local terms energy: -93.027297
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -26.037
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -221.949554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.949554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.105863 (E_RNA)
where:
Base-Base interactions energy: -155.927
where: short stacking energy: -61.623
Base-Backbone interact. energy: -0.770
local terms energy: -65.409219
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -15.621
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -15.200
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -210.507851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.574604 (E_RNA)
where:
Base-Base interactions energy: -139.336
where: short stacking energy: -55.716
Base-Backbone interact. energy: -0.610
local terms energy: -72.016339
where:
bonds (distance) C4'-P energy: -13.307
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -12.705
tors. eta vs tors. theta energy: -11.643
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -200.388581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.388581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.115654 (E_RNA)
where:
Base-Base interactions energy: -129.866
where: short stacking energy: -62.180
Base-Backbone interact. energy: 1.113
local terms energy: -72.387341
where:
bonds (distance) C4'-P energy: -9.291
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -10.198
tors. eta vs tors. theta energy: -17.367
Dist. restrs. and SS energy: 0.727 (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: 5
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -193.816164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.816164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.994834 (E_RNA)
where:
Base-Base interactions energy: -130.476
where: short stacking energy: -44.863
Base-Backbone interact. energy: 1.137
local terms energy: -70.917749
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -14.129
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -16.313
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.262 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -157.606606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.065126 (E_RNA)
where:
Base-Base interactions energy: -98.650
where: short stacking energy: -31.457
Base-Backbone interact. energy: -0.121
local terms energy: -61.294926
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -9.051
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -10.540
Dist. restrs. and SS energy: 2.459 (S_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: 356
Temperature: 1.285714
Total energy: -196.474093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.474093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.661644 (E_RNA)
where:
Base-Base interactions energy: -144.386
where: short stacking energy: -60.366
Base-Backbone interact. energy: -0.090
local terms energy: -52.292524
where:
bonds (distance) C4'-P energy: -10.216
bonds (distance) P-C4' energy: -8.775
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -14.601
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -162.921073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.921073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.383366 (E_RNA)
where:
Base-Base interactions energy: -109.131
where: short stacking energy: -39.923
Base-Backbone interact. energy: 0.376
local terms energy: -56.833832
where:
bonds (distance) C4'-P energy: -12.571
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -12.873
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -266.416683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.416683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.578685 (E_RNA)
where:
Base-Base interactions energy: -175.831
where: short stacking energy: -82.656
Base-Backbone interact. energy: -0.000
local terms energy: -90.747601
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -17.603
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -24.918
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: 2
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -211.647016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.647016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.963004 (E_RNA)
where:
Base-Base interactions energy: -133.981
where: short stacking energy: -57.203
Base-Backbone interact. energy: -0.862
local terms energy: -77.408726
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -12.196
tors. eta vs tors. theta energy: -13.330
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -215.895984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.895984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.219834 (E_RNA)
where:
Base-Base interactions energy: -148.029
where: short stacking energy: -58.618
Base-Backbone interact. energy: -0.370
local terms energy: -67.821364
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -7.344
tors. eta vs tors. theta energy: -15.132
Dist. restrs. and SS energy: 0.324 (S_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: 357
Temperature: 1.092857
Total energy: -206.228186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.228186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.580930 (E_RNA)
where:
Base-Base interactions energy: -132.806
where: short stacking energy: -57.967
Base-Backbone interact. energy: -0.427
local terms energy: -76.052574
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -12.989
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -15.705
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -199.021951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.021951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.654523 (E_RNA)
where:
Base-Base interactions energy: -140.750
where: short stacking energy: -59.549
Base-Backbone interact. energy: -0.003
local terms energy: -59.811905
where:
bonds (distance) C4'-P energy: -12.849
bonds (distance) P-C4' energy: -11.380
flat angles C4'-P-C4' energy: -13.483
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -17.223
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -204.765018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.765018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.980555 (E_RNA)
where:
Base-Base interactions energy: -135.845
where: short stacking energy: -56.473
Base-Backbone interact. energy: -0.040
local terms energy: -69.095292
where:
bonds (distance) C4'-P energy: -7.976
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -20.845
flat angles P-C4'-P energy: -5.953
tors. eta vs tors. theta energy: -16.951
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: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -160.396715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.396715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.613048 (E_RNA)
where:
Base-Base interactions energy: -98.990
where: short stacking energy: -36.656
Base-Backbone interact. energy: -0.301
local terms energy: -69.322151
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -9.042
tors. eta vs tors. theta energy: -8.321
Dist. restrs. and SS energy: 8.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -158.039663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.039663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.735941 (E_RNA)
where:
Base-Base interactions energy: -106.485
where: short stacking energy: -41.046
Base-Backbone interact. energy: -0.377
local terms energy: -54.545612
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -11.651
flat angles P-C4'-P energy: -6.733
tors. eta vs tors. theta energy: -6.084
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -267.549293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.712108 (E_RNA)
where:
Base-Base interactions energy: -183.728
where: short stacking energy: -86.548
Base-Backbone interact. energy: -0.001
local terms energy: -83.982746
where:
bonds (distance) C4'-P energy: -14.386
bonds (distance) P-C4' energy: -13.718
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -24.494
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -212.856616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.856616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.959405 (E_RNA)
where:
Base-Base interactions energy: -138.051
where: short stacking energy: -49.205
Base-Backbone interact. energy: -0.594
local terms energy: -76.788869
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -14.614
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -11.932
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -208.751693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.862894 (E_RNA)
where:
Base-Base interactions energy: -138.794
where: short stacking energy: -59.583
Base-Backbone interact. energy: -0.513
local terms energy: -73.383443
where:
bonds (distance) C4'-P energy: -14.252
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -10.927
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -204.192069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.192069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.202323 (E_RNA)
where:
Base-Base interactions energy: -133.808
where: short stacking energy: -54.263
Base-Backbone interact. energy: 1.994
local terms energy: -73.306396
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -13.270
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -14.799
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -200.905582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.905582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.327198 (E_RNA)
where:
Base-Base interactions energy: -132.010
where: short stacking energy: -51.668
Base-Backbone interact. energy: 1.641
local terms energy: -70.958005
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -14.666
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -13.416
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: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -202.444370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.870789 (E_RNA)
where:
Base-Base interactions energy: -128.867
where: short stacking energy: -56.033
Base-Backbone interact. energy: -0.033
local terms energy: -77.027041
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -18.619
flat angles P-C4'-P energy: -8.889
tors. eta vs tors. theta energy: -15.050
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -162.766833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.766833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.833854 (E_RNA)
where:
Base-Base interactions energy: -103.147
where: short stacking energy: -34.690
Base-Backbone interact. energy: -0.268
local terms energy: -62.423949
where:
bonds (distance) C4'-P energy: -13.553
bonds (distance) P-C4' energy: -14.367
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -8.877
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -142.078958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.078958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.618798 (E_RNA)
where:
Base-Base interactions energy: -88.695
where: short stacking energy: -27.824
Base-Backbone interact. energy: -0.147
local terms energy: -58.016514
where:
bonds (distance) C4'-P energy: -12.706
bonds (distance) P-C4' energy: -14.475
flat angles C4'-P-C4' energy: -13.082
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -6.100
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -276.930280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.930280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.999144 (E_RNA)
where:
Base-Base interactions energy: -184.024
where: short stacking energy: -85.176
Base-Backbone interact. energy: -0.000
local terms energy: -92.974486
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -16.723
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -25.345
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -217.140455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.140455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.652955 (E_RNA)
where:
Base-Base interactions energy: -141.758
where: short stacking energy: -54.090
Base-Backbone interact. energy: -0.670
local terms energy: -75.224513
where:
bonds (distance) C4'-P energy: -15.515
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -10.005
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: 3, replica: 5
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -218.582758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.582758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.465716 (E_RNA)
where:
Base-Base interactions energy: -139.221
where: short stacking energy: -54.614
Base-Backbone interact. energy: -0.215
local terms energy: -81.992150
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -15.795
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -15.148
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -205.533488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.107068 (E_RNA)
where:
Base-Base interactions energy: -129.739
where: short stacking energy: -54.591
Base-Backbone interact. energy: -0.122
local terms energy: -76.246150
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -14.586
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: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -205.951115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.951115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.095746 (E_RNA)
where:
Base-Base interactions energy: -138.566
where: short stacking energy: -55.145
Base-Backbone interact. energy: -0.206
local terms energy: -67.324620
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -9.313
tors. eta vs tors. theta energy: -12.936
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: 4
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -193.959404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.959404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.006195 (E_RNA)
where:
Base-Base interactions energy: -132.801
where: short stacking energy: -54.800
Base-Backbone interact. energy: -0.215
local terms energy: -61.697625
where:
bonds (distance) C4'-P energy: -9.167
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -13.897
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: -15.965
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -158.689899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.689899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.372727 (E_RNA)
where:
Base-Base interactions energy: -106.189
where: short stacking energy: -34.643
Base-Backbone interact. energy: -0.465
local terms energy: -53.718463
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -13.058
flat angles C4'-P-C4' energy: -11.434
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -3.746
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -140.966078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.966078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.579536 (E_RNA)
where:
Base-Base interactions energy: -94.915
where: short stacking energy: -30.335
Base-Backbone interact. energy: -0.437
local terms energy: -52.227537
where:
bonds (distance) C4'-P energy: -11.594
bonds (distance) P-C4' energy: -20.832
flat angles C4'-P-C4' energy: -14.150
flat angles P-C4'-P energy: -1.285
tors. eta vs tors. theta energy: -4.366
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -267.133071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.133071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.255295 (E_RNA)
where:
Base-Base interactions energy: -180.297
where: short stacking energy: -86.129
Base-Backbone interact. energy: -0.001
local terms energy: -86.957349
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -16.058
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -26.133
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: 2
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -204.405098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.405098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.656025 (E_RNA)
where:
Base-Base interactions energy: -136.672
where: short stacking energy: -49.556
Base-Backbone interact. energy: -0.618
local terms energy: -69.138528
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -14.876
flat angles P-C4'-P energy: -10.243
tors. eta vs tors. theta energy: -9.005
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -221.049844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.049844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.857947 (E_RNA)
where:
Base-Base interactions energy: -150.328
where: short stacking energy: -63.302
Base-Backbone interact. energy: -0.022
local terms energy: -73.508015
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -9.779
tors. eta vs tors. theta energy: -15.440
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -201.386540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.685406 (E_RNA)
where:
Base-Base interactions energy: -134.075
where: short stacking energy: -54.253
Base-Backbone interact. energy: -0.155
local terms energy: -67.455152
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -11.323
flat angles P-C4'-P energy: -9.606
tors. eta vs tors. theta energy: -15.019
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: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -219.300551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.300551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.485622 (E_RNA)
where:
Base-Base interactions energy: -145.668
where: short stacking energy: -62.794
Base-Backbone interact. energy: -0.112
local terms energy: -74.044973
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -14.451
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -17.274
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -199.499768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.499768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.699236 (E_RNA)
where:
Base-Base interactions energy: -132.305
where: short stacking energy: -51.898
Base-Backbone interact. energy: -0.114
local terms energy: -68.475165
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -11.470
flat angles C4'-P-C4' energy: -13.876
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -165.017327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.017327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.032601 (E_RNA)
where:
Base-Base interactions energy: -113.649
where: short stacking energy: -35.641
Base-Backbone interact. energy: -0.643
local terms energy: -52.042962
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -13.811
flat angles C4'-P-C4' energy: -12.178
flat angles P-C4'-P energy: -0.367
tors. eta vs tors. theta energy: -11.216
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -149.719080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.719080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.698027 (E_RNA)
where:
Base-Base interactions energy: -100.291
where: short stacking energy: -36.607
Base-Backbone interact. energy: -0.226
local terms energy: -50.181663
where:
bonds (distance) C4'-P energy: -13.712
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -11.137
flat angles P-C4'-P energy: -6.274
tors. eta vs tors. theta energy: -3.704
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -272.290125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.290125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.290125 (E_RNA)
where:
Base-Base interactions energy: -184.172
where: short stacking energy: -87.786
Base-Backbone interact. energy: -0.001
local terms energy: -88.117078
where:
bonds (distance) C4'-P energy: -11.781
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -24.541
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: 5
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -224.304356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.304356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.751099 (E_RNA)
where:
Base-Base interactions energy: -151.593
where: short stacking energy: -67.223
Base-Backbone interact. energy: 0.226
local terms energy: -73.981863
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -15.351
flat angles P-C4'-P energy: -8.148
tors. eta vs tors. theta energy: -19.246
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -208.837959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.837959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.281488 (E_RNA)
where:
Base-Base interactions energy: -140.385
where: short stacking energy: -47.764
Base-Backbone interact. energy: -0.185
local terms energy: -68.712011
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -15.701
flat angles C4'-P-C4' energy: -13.284
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -10.641
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: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -210.557423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.557423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.371551 (E_RNA)
where:
Base-Base interactions energy: -145.419
where: short stacking energy: -59.572
Base-Backbone interact. energy: 3.196
local terms energy: -71.022792
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -13.427
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -13.276
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -203.611610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.611610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.631446 (E_RNA)
where:
Base-Base interactions energy: -132.153
where: short stacking energy: -47.761
Base-Backbone interact. energy: -0.245
local terms energy: -71.233792
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -13.099
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -6.886
tors. eta vs tors. theta energy: -14.294
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: 6, replica: 1
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -151.133782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.133782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.632885 (E_RNA)
where:
Base-Base interactions energy: -107.814
where: short stacking energy: -38.747
Base-Backbone interact. energy: -0.555
local terms energy: -49.573231
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -11.200
flat angles P-C4'-P energy: -9.576
tors. eta vs tors. theta energy: -5.648
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -187.113390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.341460 (E_RNA)
where:
Base-Base interactions energy: -120.151
where: short stacking energy: -44.079
Base-Backbone interact. energy: 2.373
local terms energy: -72.672827
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -17.958
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -13.587
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -140.472138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.472138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.463755 (E_RNA)
where:
Base-Base interactions energy: -90.116
where: short stacking energy: -26.278
Base-Backbone interact. energy: -0.178
local terms energy: -53.169721
where:
bonds (distance) C4'-P energy: -12.671
bonds (distance) P-C4' energy: -12.099
flat angles C4'-P-C4' energy: -11.105
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -6.333
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -279.934873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.934873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.144564 (E_RNA)
where:
Base-Base interactions energy: -183.228
where: short stacking energy: -88.607
Base-Backbone interact. energy: -0.001
local terms energy: -96.915705
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -26.830
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: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -232.677909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.677909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.246127 (E_RNA)
where:
Base-Base interactions energy: -153.592
where: short stacking energy: -67.562
Base-Backbone interact. energy: 0.989
local terms energy: -81.335677
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -7.778
tors. eta vs tors. theta energy: -20.200
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -211.914973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.521873 (E_RNA)
where:
Base-Base interactions energy: -145.808
where: short stacking energy: -61.789
Base-Backbone interact. energy: -0.685
local terms energy: -66.041548
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -7.980
tors. eta vs tors. theta energy: -14.344
Dist. restrs. and SS energy: 0.607 (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: 2
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -200.101925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.808309 (E_RNA)
where:
Base-Base interactions energy: -129.796
where: short stacking energy: -54.396
Base-Backbone interact. energy: 0.266
local terms energy: -73.278033
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -13.275
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -203.759154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.759154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.058196 (E_RNA)
where:
Base-Base interactions energy: -138.070
where: short stacking energy: -62.468
Base-Backbone interact. energy: 0.463
local terms energy: -66.451436
where:
bonds (distance) C4'-P energy: -9.885
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -7.826
tors. eta vs tors. theta energy: -16.461
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: 6, replica: 1
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -165.029623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.029623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.435837 (E_RNA)
where:
Base-Base interactions energy: -109.425
where: short stacking energy: -45.652
Base-Backbone interact. energy: -0.656
local terms energy: -60.502080
where:
bonds (distance) C4'-P energy: -9.558
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -14.115
flat angles P-C4'-P energy: -8.867
tors. eta vs tors. theta energy: -12.474
Dist. restrs. and SS energy: 5.406 (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: 4
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -186.680434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.234302 (E_RNA)
where:
Base-Base interactions energy: -124.048
where: short stacking energy: -50.140
Base-Backbone interact. energy: 0.505
local terms energy: -63.692156
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -12.541
flat angles C4'-P-C4' energy: -13.724
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -10.021
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -169.769608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.769608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.625441 (E_RNA)
where:
Base-Base interactions energy: -113.736
where: short stacking energy: -38.343
Base-Backbone interact. energy: -0.104
local terms energy: -56.785937
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -10.671
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -3.965
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -273.150959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.242274 (E_RNA)
where:
Base-Base interactions energy: -182.273
where: short stacking energy: -88.574
Base-Backbone interact. energy: -0.001
local terms energy: -91.449622
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -28.031
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -213.944786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.068427 (E_RNA)
where:
Base-Base interactions energy: -148.892
where: short stacking energy: -62.575
Base-Backbone interact. energy: -0.259
local terms energy: -64.926277
where:
bonds (distance) C4'-P energy: -14.681
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -10.916
flat angles P-C4'-P energy: -6.399
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -219.497447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.554741 (E_RNA)
where:
Base-Base interactions energy: -153.553
where: short stacking energy: -62.373
Base-Backbone interact. energy: 0.211
local terms energy: -68.939546
where:
bonds (distance) C4'-P energy: -10.786
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -16.993
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -15.787
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -213.038395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.524140 (E_RNA)
where:
Base-Base interactions energy: -141.921
where: short stacking energy: -63.389
Base-Backbone interact. energy: -0.130
local terms energy: -71.472921
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -13.815
flat angles P-C4'-P energy: -9.069
tors. eta vs tors. theta energy: -15.374
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: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -189.248439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.248439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.965745 (E_RNA)
where:
Base-Base interactions energy: -126.642
where: short stacking energy: -47.577
Base-Backbone interact. energy: -0.666
local terms energy: -65.657701
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -12.782
flat angles C4'-P-C4' energy: -14.886
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -11.029
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -181.759524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.759524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.380710 (E_RNA)
where:
Base-Base interactions energy: -117.786
where: short stacking energy: -43.744
Base-Backbone interact. energy: -0.311
local terms energy: -64.283717
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -6.993
flat angles P-C4'-P energy: -8.574
tors. eta vs tors. theta energy: -11.721
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: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -150.566407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.566407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.756922 (E_RNA)
where:
Base-Base interactions energy: -97.122
where: short stacking energy: -27.878
Base-Backbone interact. energy: -0.709
local terms energy: -58.926152
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -10.998
flat angles C4'-P-C4' energy: -12.634
flat angles P-C4'-P energy: -9.471
tors. eta vs tors. theta energy: -9.605
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -162.470165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.758309 (E_RNA)
where:
Base-Base interactions energy: -112.744
where: short stacking energy: -36.517
Base-Backbone interact. energy: -0.171
local terms energy: -50.843386
where:
bonds (distance) C4'-P energy: -12.917
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -5.715
flat angles P-C4'-P energy: -4.172
tors. eta vs tors. theta energy: -9.871
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -274.545614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.998886 (E_RNA)
where:
Base-Base interactions energy: -184.094
where: short stacking energy: -87.579
Base-Backbone interact. energy: -0.000
local terms energy: -90.904465
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -27.716
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: 2, replica: 7
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -227.223258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.223258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.723140 (E_RNA)
where:
Base-Base interactions energy: -145.923
where: short stacking energy: -61.368
Base-Backbone interact. energy: -0.535
local terms energy: -81.265654
where:
bonds (distance) C4'-P energy: -13.682
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -17.649
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -211.442129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.471479 (E_RNA)
where:
Base-Base interactions energy: -141.484
where: short stacking energy: -57.983
Base-Backbone interact. energy: -0.054
local terms energy: -69.934380
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -6.780
tors. eta vs tors. theta energy: -16.440
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -198.239458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.810794 (E_RNA)
where:
Base-Base interactions energy: -130.714
where: short stacking energy: -50.422
Base-Backbone interact. energy: -0.016
local terms energy: -69.000261
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -13.889
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -206.555329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.555329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.760676 (E_RNA)
where:
Base-Base interactions energy: -140.231
where: short stacking energy: -57.360
Base-Backbone interact. energy: -0.488
local terms energy: -66.041750
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -11.897
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -12.569
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -168.310783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.127746 (E_RNA)
where:
Base-Base interactions energy: -121.915
where: short stacking energy: -46.257
Base-Backbone interact. energy: 0.809
local terms energy: -48.022353
where:
bonds (distance) C4'-P energy: -15.760
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -2.867
flat angles P-C4'-P energy: -5.961
tors. eta vs tors. theta energy: -9.873
Dist. restrs. and SS energy: 0.817 (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: 8
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -190.935725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.935725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.712493 (E_RNA)
where:
Base-Base interactions energy: -123.270
where: short stacking energy: -46.752
Base-Backbone interact. energy: -0.260
local terms energy: -68.210574
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -13.273
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -12.345
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -134.478860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.478860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.292909 (E_RNA)
where:
Base-Base interactions energy: -80.380
where: short stacking energy: -30.270
Base-Backbone interact. energy: 0.295
local terms energy: -61.048862
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -11.823
flat angles P-C4'-P energy: -6.770
tors. eta vs tors. theta energy: -7.353
Dist. restrs. and SS energy: 4.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -277.711189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.711189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.858139 (E_RNA)
where:
Base-Base interactions energy: -179.827
where: short stacking energy: -87.180
Base-Backbone interact. energy: -0.000
local terms energy: -98.569994
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -19.420
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -28.712
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -227.183242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.473081 (E_RNA)
where:
Base-Base interactions energy: -152.363
where: short stacking energy: -67.632
Base-Backbone interact. energy: 1.009
local terms energy: -76.118902
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -4.834
tors. eta vs tors. theta energy: -20.571
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: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -227.590985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.590985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.991699 (E_RNA)
where:
Base-Base interactions energy: -157.222
where: short stacking energy: -68.409
Base-Backbone interact. energy: -0.077
local terms energy: -70.692528
where:
bonds (distance) C4'-P energy: -13.255
bonds (distance) P-C4' energy: -13.849
flat angles C4'-P-C4' energy: -16.244
flat angles P-C4'-P energy: -8.043
tors. eta vs tors. theta energy: -19.302
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: 5
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -201.084698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.233290 (E_RNA)
where:
Base-Base interactions energy: -139.417
where: short stacking energy: -51.376
Base-Backbone interact. energy: -0.043
local terms energy: -65.616855
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -13.441
flat angles C4'-P-C4' energy: -9.852
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -13.658
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.843 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -193.567896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.567896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.395002 (E_RNA)
where:
Base-Base interactions energy: -129.762
where: short stacking energy: -47.600
Base-Backbone interact. energy: -0.706
local terms energy: -63.926344
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -11.330
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: -11.882
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -189.210048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.210048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.347724 (E_RNA)
where:
Base-Base interactions energy: -131.272
where: short stacking energy: -51.154
Base-Backbone interact. energy: -0.283
local terms energy: -57.793253
where:
bonds (distance) C4'-P energy: -13.491
bonds (distance) P-C4' energy: -18.064
flat angles C4'-P-C4' energy: -10.132
flat angles P-C4'-P energy: -2.962
tors. eta vs tors. theta energy: -13.143
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -168.086945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.712178 (E_RNA)
where:
Base-Base interactions energy: -114.036
where: short stacking energy: -40.792
Base-Backbone interact. energy: -0.764
local terms energy: -53.965535
where:
bonds (distance) C4'-P energy: -10.264
bonds (distance) P-C4' energy: -13.403
flat angles C4'-P-C4' energy: -8.437
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -11.870
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -147.847607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.847607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.335391 (E_RNA)
where:
Base-Base interactions energy: -101.089
where: short stacking energy: -35.140
Base-Backbone interact. energy: -0.424
local terms energy: -53.186157
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -16.703
flat angles C4'-P-C4' energy: -11.435
flat angles P-C4'-P energy: -6.356
tors. eta vs tors. theta energy: -3.713
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -280.573876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.573876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.633218 (E_RNA)
where:
Base-Base interactions energy: -189.051
where: short stacking energy: -93.350
Base-Backbone interact. energy: -0.000
local terms energy: -91.849102
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -17.047
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -28.702
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -234.489795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.489795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.655721 (E_RNA)
where:
Base-Base interactions energy: -161.390
where: short stacking energy: -71.374
Base-Backbone interact. energy: -0.230
local terms energy: -73.368453
where:
bonds (distance) C4'-P energy: -8.986
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -15.698
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -213.090328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.090328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.143799 (E_RNA)
where:
Base-Base interactions energy: -144.639
where: short stacking energy: -58.017
Base-Backbone interact. energy: -0.429
local terms energy: -68.076234
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -10.979
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -14.357
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -218.167641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.757634 (E_RNA)
where:
Base-Base interactions energy: -152.330
where: short stacking energy: -67.174
Base-Backbone interact. energy: -0.211
local terms energy: -66.707645
where:
bonds (distance) C4'-P energy: -10.182
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -9.162
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -22.114
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -199.487421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.817033 (E_RNA)
where:
Base-Base interactions energy: -137.313
where: short stacking energy: -54.865
Base-Backbone interact. energy: -0.436
local terms energy: -62.068661
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -8.042
flat angles C4'-P-C4' energy: -12.755
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -13.672
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: 4
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -186.453106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.625614 (E_RNA)
where:
Base-Base interactions energy: -116.454
where: short stacking energy: -41.977
Base-Backbone interact. energy: 0.326
local terms energy: -70.497472
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -14.364
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: -12.616
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: 7, replica: 1
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -148.201262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.201262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.229317 (E_RNA)
where:
Base-Base interactions energy: -98.825
where: short stacking energy: -38.091
Base-Backbone interact. energy: -0.313
local terms energy: -52.379416
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -10.581
flat angles P-C4'-P energy: -3.433
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -168.210611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.435578 (E_RNA)
where:
Base-Base interactions energy: -107.398
where: short stacking energy: -35.903
Base-Backbone interact. energy: -0.369
local terms energy: -65.669377
where:
bonds (distance) C4'-P energy: -8.763
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -10.178
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -272.242814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.264940 (E_RNA)
where:
Base-Base interactions energy: -179.344
where: short stacking energy: -83.960
Base-Backbone interact. energy: -0.001
local terms energy: -92.919904
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -17.471
flat angles P-C4'-P energy: -10.835
tors. eta vs tors. theta energy: -27.561
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: 2, replica: 5
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -219.654823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.654823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.938048 (E_RNA)
where:
Base-Base interactions energy: -142.954
where: short stacking energy: -57.854
Base-Backbone interact. energy: -0.304
local terms energy: -76.680081
where:
bonds (distance) C4'-P energy: -19.974
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -11.199
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -15.595
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: 7
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -226.809529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.994421 (E_RNA)
where:
Base-Base interactions energy: -160.449
where: short stacking energy: -72.812
Base-Backbone interact. energy: 0.091
local terms energy: -66.636343
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -13.803
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: 0.182
tors. eta vs tors. theta energy: -18.528
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -215.707099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.707099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.724568 (E_RNA)
where:
Base-Base interactions energy: -139.444
where: short stacking energy: -57.701
Base-Backbone interact. energy: -0.097
local terms energy: -78.446469
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -12.260
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -22.150
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -192.495025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.811958 (E_RNA)
where:
Base-Base interactions energy: -132.796
where: short stacking energy: -51.786
Base-Backbone interact. energy: -0.254
local terms energy: -59.762159
where:
bonds (distance) C4'-P energy: -8.286
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -15.840
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: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -192.480557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.480557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.184503 (E_RNA)
where:
Base-Base interactions energy: -128.065
where: short stacking energy: -42.718
Base-Backbone interact. energy: 0.712
local terms energy: -65.831564
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -4.266
tors. eta vs tors. theta energy: -10.398
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -132.512924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.512924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.060536 (E_RNA)
where:
Base-Base interactions energy: -81.257
where: short stacking energy: -21.096
Base-Backbone interact. energy: -0.433
local terms energy: -54.370219
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -3.466
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -170.373519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.719850 (E_RNA)
where:
Base-Base interactions energy: -120.725
where: short stacking energy: -44.713
Base-Backbone interact. energy: -0.755
local terms energy: -51.719877
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -11.639
flat angles P-C4'-P energy: -4.235
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -266.117834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.117834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.695444 (E_RNA)
where:
Base-Base interactions energy: -170.751
where: short stacking energy: -83.344
Base-Backbone interact. energy: -0.021
local terms energy: -95.923804
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -25.075
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: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -223.300168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.300168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.548512 (E_RNA)
where:
Base-Base interactions energy: -150.178
where: short stacking energy: -62.300
Base-Backbone interact. energy: -0.364
local terms energy: -73.160866
where:
bonds (distance) C4'-P energy: -16.108
bonds (distance) P-C4' energy: -17.661
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -8.360
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -229.146297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.146297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.223459 (E_RNA)
where:
Base-Base interactions energy: -148.949
where: short stacking energy: -61.517
Base-Backbone interact. energy: 0.470
local terms energy: -80.743830
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -20.033
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -224.460560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.460560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.916013 (E_RNA)
where:
Base-Base interactions energy: -147.441
where: short stacking energy: -62.603
Base-Backbone interact. energy: -0.006
local terms energy: -77.724909
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -15.701
Dist. restrs. and SS energy: 0.455 (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: 4
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -199.230939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.230939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.413622 (E_RNA)
where:
Base-Base interactions energy: -137.085
where: short stacking energy: -50.104
Base-Backbone interact. energy: -0.573
local terms energy: -62.735494
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -5.592
tors. eta vs tors. theta energy: -9.680
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -194.996517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.113262 (E_RNA)
where:
Base-Base interactions energy: -137.900
where: short stacking energy: -59.677
Base-Backbone interact. energy: -0.184
local terms energy: -58.134841
where:
bonds (distance) C4'-P energy: -10.229
bonds (distance) P-C4' energy: -12.060
flat angles C4'-P-C4' energy: -9.596
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -14.055
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -168.454243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.454243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.917768 (E_RNA)
where:
Base-Base interactions energy: -108.648
where: short stacking energy: -39.760
Base-Backbone interact. energy: -1.287
local terms energy: -60.812490
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -12.005
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -3.906
tors. eta vs tors. theta energy: -10.977
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -131.853739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.523983 (E_RNA)
where:
Base-Base interactions energy: -91.088
where: short stacking energy: -34.219
Base-Backbone interact. energy: -0.191
local terms energy: -44.244876
where:
bonds (distance) C4'-P energy: -4.423
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -7.308
flat angles P-C4'-P energy: -7.938
tors. eta vs tors. theta energy: -7.489
Dist. restrs. and SS energy: 3.670 (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: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -267.097913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.452486 (E_RNA)
where:
Base-Base interactions energy: -183.455
where: short stacking energy: -88.783
Base-Backbone interact. energy: -0.005
local terms energy: -84.894923
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -27.249
Dist. restrs. and SS energy: 0.355 (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: 5
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -223.868078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.868078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.200765 (E_RNA)
where:
Base-Base interactions energy: -146.832
where: short stacking energy: -63.841
Base-Backbone interact. energy: -0.383
local terms energy: -77.189557
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -8.285
tors. eta vs tors. theta energy: -15.560
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -219.554003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.554003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.787890 (E_RNA)
where:
Base-Base interactions energy: -148.545
where: short stacking energy: -62.248
Base-Backbone interact. energy: -0.311
local terms energy: -70.931788
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -12.870
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: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -202.857653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.282560 (E_RNA)
where:
Base-Base interactions energy: -143.351
where: short stacking energy: -62.245
Base-Backbone interact. energy: 1.220
local terms energy: -61.931343
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -3.405
tors. eta vs tors. theta energy: -11.667
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -207.757166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.757166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.157827 (E_RNA)
where:
Base-Base interactions energy: -146.187
where: short stacking energy: -63.727
Base-Backbone interact. energy: -0.102
local terms energy: -62.407415
where:
bonds (distance) C4'-P energy: -9.599
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -13.029
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -12.591
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -182.354425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.430211 (E_RNA)
where:
Base-Base interactions energy: -125.551
where: short stacking energy: -44.411
Base-Backbone interact. energy: -0.047
local terms energy: -58.178837
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -11.220
flat angles P-C4'-P energy: -8.151
tors. eta vs tors. theta energy: -5.634
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -157.644985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.644985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.791460 (E_RNA)
where:
Base-Base interactions energy: -110.431
where: short stacking energy: -34.596
Base-Backbone interact. energy: -0.686
local terms energy: -48.674309
where:
bonds (distance) C4'-P energy: -10.936
bonds (distance) P-C4' energy: -12.414
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -6.342
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -143.421930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.421930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.636716 (E_RNA)
where:
Base-Base interactions energy: -92.469
where: short stacking energy: -40.668
Base-Backbone interact. energy: -0.128
local terms energy: -60.387469
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -12.449
flat angles P-C4'-P energy: -7.543
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 8.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -268.891204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.891204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.985385 (E_RNA)
where:
Base-Base interactions energy: -180.686
where: short stacking energy: -82.193
Base-Backbone interact. energy: -0.012
local terms energy: -89.148566
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -18.900
flat angles C4'-P-C4' energy: -16.860
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -26.506
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -225.297587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.297587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.717801 (E_RNA)
where:
Base-Base interactions energy: -147.734
where: short stacking energy: -60.958
Base-Backbone interact. energy: -0.241
local terms energy: -77.999878
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -18.323
flat angles P-C4'-P energy: -10.650
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 0.420 (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: 7
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -223.912737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.912737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.104579 (E_RNA)
where:
Base-Base interactions energy: -150.041
where: short stacking energy: -62.529
Base-Backbone interact. energy: -0.283
local terms energy: -73.781000
where:
bonds (distance) C4'-P energy: -12.708
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -17.052
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: 4, replica: 4
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -222.681736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.344035 (E_RNA)
where:
Base-Base interactions energy: -153.517
where: short stacking energy: -67.650
Base-Backbone interact. energy: -0.168
local terms energy: -69.977391
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -13.383
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: -13.909
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -220.768442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.768442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.774115 (E_RNA)
where:
Base-Base interactions energy: -146.185
where: short stacking energy: -64.061
Base-Backbone interact. energy: -0.004
local terms energy: -75.768987
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -203.562438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.516513 (E_RNA)
where:
Base-Base interactions energy: -126.703
where: short stacking energy: -55.217
Base-Backbone interact. energy: -0.060
local terms energy: -77.752824
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -17.071
flat angles C4'-P-C4' energy: -16.675
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -14.940
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -167.065006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.065006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.910350 (E_RNA)
where:
Base-Base interactions energy: -111.661
where: short stacking energy: -46.367
Base-Backbone interact. energy: 0.878
local terms energy: -58.309957
where:
bonds (distance) C4'-P energy: -13.418
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -10.713
flat angles P-C4'-P energy: -6.484
tors. eta vs tors. theta energy: -13.493
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -128.313473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.313473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.640691 (E_RNA)
where:
Base-Base interactions energy: -89.549
where: short stacking energy: -28.389
Base-Backbone interact. energy: -0.048
local terms energy: -41.043883
where:
bonds (distance) C4'-P energy: -14.448
bonds (distance) P-C4' energy: -7.437
flat angles C4'-P-C4' energy: -9.195
flat angles P-C4'-P energy: -5.093
tors. eta vs tors. theta energy: -4.872
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -253.430772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.430772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.733255 (E_RNA)
where:
Base-Base interactions energy: -165.747
where: short stacking energy: -79.010
Base-Backbone interact. energy: -0.007
local terms energy: -88.652053
where:
bonds (distance) C4'-P energy: -11.820
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -28.470
Dist. restrs. and SS energy: 0.302 (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: 5
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -229.796823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.031186 (E_RNA)
where:
Base-Base interactions energy: -153.188
where: short stacking energy: -64.599
Base-Backbone interact. energy: -0.376
local terms energy: -76.466876
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -16.515
flat angles P-C4'-P energy: -11.152
tors. eta vs tors. theta energy: -17.019
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: 7
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -220.230567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.455811 (E_RNA)
where:
Base-Base interactions energy: -145.424
where: short stacking energy: -58.412
Base-Backbone interact. energy: -0.088
local terms energy: -74.943762
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -14.708
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: 4, replica: 6
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -222.729942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.729942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.991382 (E_RNA)
where:
Base-Base interactions energy: -144.798
where: short stacking energy: -68.449
Base-Backbone interact. energy: -0.001
local terms energy: -79.472690
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -13.622
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -20.371
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -208.118110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.293241 (E_RNA)
where:
Base-Base interactions energy: -137.385
where: short stacking energy: -51.320
Base-Backbone interact. energy: -0.126
local terms energy: -71.604473
where:
bonds (distance) C4'-P energy: -17.913
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -10.293
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -13.608
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -186.591738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.591738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.062212 (E_RNA)
where:
Base-Base interactions energy: -128.321
where: short stacking energy: -51.615
Base-Backbone interact. energy: 1.514
local terms energy: -60.409418
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -3.441
tors. eta vs tors. theta energy: -16.058
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -174.438212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.154832 (E_RNA)
where:
Base-Base interactions energy: -114.757
where: short stacking energy: -35.022
Base-Backbone interact. energy: -0.272
local terms energy: -66.056195
where:
bonds (distance) C4'-P energy: -10.406
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -14.030
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.930 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -104.611891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.611891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.515293 (E_RNA)
where:
Base-Base interactions energy: -64.574
where: short stacking energy: -11.865
Base-Backbone interact. energy: -0.196
local terms energy: -47.745586
where:
bonds (distance) C4'-P energy: -12.764
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -9.760
flat angles P-C4'-P energy: -7.765
tors. eta vs tors. theta energy: -1.855
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -236.341574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.698616 (E_RNA)
where:
Base-Base interactions energy: -155.596
where: short stacking energy: -70.481
Base-Backbone interact. energy: -0.253
local terms energy: -80.920912
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -20.147
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -15.479
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -263.956707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.956707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.169322 (E_RNA)
where:
Base-Base interactions energy: -175.739
where: short stacking energy: -84.932
Base-Backbone interact. energy: -0.004
local terms energy: -88.567327
where:
bonds (distance) C4'-P energy: -15.557
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -13.525
tors. eta vs tors. theta energy: -26.991
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -228.829678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.829678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.875023 (E_RNA)
where:
Base-Base interactions energy: -151.516
where: short stacking energy: -64.890
Base-Backbone interact. energy: -0.002
local terms energy: -77.357620
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -13.697
flat angles C4'-P-C4' energy: -15.528
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -22.078
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: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -210.468957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.468957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.725435 (E_RNA)
where:
Base-Base interactions energy: -144.885
where: short stacking energy: -56.056
Base-Backbone interact. energy: -0.356
local terms energy: -65.484449
where:
bonds (distance) C4'-P energy: -10.066
bonds (distance) P-C4' energy: -17.753
flat angles C4'-P-C4' energy: -11.469
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -15.554
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: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -204.853086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.853086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.911702 (E_RNA)
where:
Base-Base interactions energy: -142.313
where: short stacking energy: -60.040
Base-Backbone interact. energy: 0.905
local terms energy: -65.257311
where:
bonds (distance) C4'-P energy: -8.355
bonds (distance) P-C4' energy: -15.177
flat angles C4'-P-C4' energy: -18.277
flat angles P-C4'-P energy: -7.081
tors. eta vs tors. theta energy: -16.368
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -196.117931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.457026 (E_RNA)
where:
Base-Base interactions energy: -117.433
where: short stacking energy: -50.939
Base-Backbone interact. energy: -0.223
local terms energy: -78.800897
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -14.554
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -12.776
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: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -172.189300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.189300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.623046 (E_RNA)
where:
Base-Base interactions energy: -122.848
where: short stacking energy: -42.435
Base-Backbone interact. energy: -0.504
local terms energy: -52.708812
where:
bonds (distance) C4'-P energy: -9.520
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -9.143
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -7.272
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -100.117006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.117006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.621688 (E_RNA)
where:
Base-Base interactions energy: -58.494
where: short stacking energy: -14.089
Base-Backbone interact. energy: -1.068
local terms energy: -50.059233
where:
bonds (distance) C4'-P energy: -10.807
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -9.675
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -2.702
Dist. restrs. and SS energy: 9.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -236.043170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.599540 (E_RNA)
where:
Base-Base interactions energy: -155.682
where: short stacking energy: -73.458
Base-Backbone interact. energy: -0.205
local terms energy: -80.777278
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -18.782
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -17.686
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -265.382271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.382271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.855936 (E_RNA)
where:
Base-Base interactions energy: -182.938
where: short stacking energy: -83.191
Base-Backbone interact. energy: -0.008
local terms energy: -82.910413
where:
bonds (distance) C4'-P energy: -10.556
bonds (distance) P-C4' energy: -18.633
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -10.651
tors. eta vs tors. theta energy: -26.777
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -214.587966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.587966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.717719 (E_RNA)
where:
Base-Base interactions energy: -143.013
where: short stacking energy: -66.262
Base-Backbone interact. energy: -0.002
local terms energy: -73.165941
where:
bonds (distance) C4'-P energy: -11.368
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -14.601
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -21.648
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -219.922725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.922725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.013965 (E_RNA)
where:
Base-Base interactions energy: -146.195
where: short stacking energy: -57.433
Base-Backbone interact. energy: -0.118
local terms energy: -74.353196
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -14.006
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -14.505
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -186.872484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.091795 (E_RNA)
where:
Base-Base interactions energy: -131.283
where: short stacking energy: -50.194
Base-Backbone interact. energy: -0.049
local terms energy: -55.760078
where:
bonds (distance) C4'-P energy: -9.134
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -9.874
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -9.646
Dist. restrs. and SS energy: 0.219 (S_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: 373
Temperature: 1.221429
Total energy: -195.958725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.958725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.154202 (E_RNA)
where:
Base-Base interactions energy: -125.869
where: short stacking energy: -52.379
Base-Backbone interact. energy: 0.295
local terms energy: -71.580671
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -10.648
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -13.458
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -166.963441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.963441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.864423 (E_RNA)
where:
Base-Base interactions energy: -120.823
where: short stacking energy: -39.092
Base-Backbone interact. energy: -0.757
local terms energy: -52.197321
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -14.074
flat angles C4'-P-C4' energy: -10.754
flat angles P-C4'-P energy: -4.128
tors. eta vs tors. theta energy: -8.546
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.912 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -105.573148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.573148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.635954 (E_RNA)
where:
Base-Base interactions energy: -68.898
where: short stacking energy: -26.028
Base-Backbone interact. energy: -0.220
local terms energy: -47.518220
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -13.636
flat angles C4'-P-C4' energy: -7.741
flat angles P-C4'-P energy: -9.831
tors. eta vs tors. theta energy: -0.958
Dist. restrs. and SS energy: 11.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -265.358560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.604684 (E_RNA)
where:
Base-Base interactions energy: -170.467
where: short stacking energy: -75.032
Base-Backbone interact. energy: -0.001
local terms energy: -95.136561
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -27.294
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -230.742491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.742491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.259547 (E_RNA)
where:
Base-Base interactions energy: -156.239
where: short stacking energy: -67.324
Base-Backbone interact. energy: -0.291
local terms energy: -74.729269
where:
bonds (distance) C4'-P energy: -11.932
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -17.237
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -14.396
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: 6
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -223.936218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.936218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.189241 (E_RNA)
where:
Base-Base interactions energy: -140.513
where: short stacking energy: -62.011
Base-Backbone interact. energy: -0.000
local terms energy: -84.988340
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -21.180
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -211.650937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.842547 (E_RNA)
where:
Base-Base interactions energy: -139.243
where: short stacking energy: -61.571
Base-Backbone interact. energy: 0.165
local terms energy: -73.357939
where:
bonds (distance) C4'-P energy: -9.161
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -18.423
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -201.895666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.895666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.028221 (E_RNA)
where:
Base-Base interactions energy: -133.887
where: short stacking energy: -53.921
Base-Backbone interact. energy: 0.187
local terms energy: -68.328091
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -10.783
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -13.833
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: 7
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -177.805393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.805393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.315165 (E_RNA)
where:
Base-Base interactions energy: -118.488
where: short stacking energy: -56.267
Base-Backbone interact. energy: 0.062
local terms energy: -63.610285
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -10.582
tors. eta vs tors. theta energy: -11.064
Dist. restrs. and SS energy: 3.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -111.095559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.658882 (E_RNA)
where:
Base-Base interactions energy: -64.426
where: short stacking energy: -27.155
Base-Backbone interact. energy: -0.218
local terms energy: -53.015054
where:
bonds (distance) C4'-P energy: -13.234
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -9.338
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -4.197
Dist. restrs. and SS energy: 6.563 (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: 374
Temperature: 1.350000
Total energy: -164.087452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.087452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.590914 (E_RNA)
where:
Base-Base interactions energy: -99.550
where: short stacking energy: -37.514
Base-Backbone interact. energy: -0.046
local terms energy: -67.899206
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -11.832
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -266.700236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.863188 (E_RNA)
where:
Base-Base interactions energy: -183.916
where: short stacking energy: -88.320
Base-Backbone interact. energy: -0.003
local terms energy: -83.172901
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -15.632
flat angles P-C4'-P energy: -9.461
tors. eta vs tors. theta energy: -26.971
Dist. restrs. and SS energy: 0.163 (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: 5
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -230.923434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.923434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.615920 (E_RNA)
where:
Base-Base interactions energy: -153.436
where: short stacking energy: -71.200
Base-Backbone interact. energy: -0.343
local terms energy: -78.867951
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -13.517
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -18.890
Dist. restrs. and SS energy: 0.692 (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: 6
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -223.852065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.148796 (E_RNA)
where:
Base-Base interactions energy: -141.072
where: short stacking energy: -59.059
Base-Backbone interact. energy: -0.005
local terms energy: -83.209562
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -17.731
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -16.743
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -214.994135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.994135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.111133 (E_RNA)
where:
Base-Base interactions energy: -143.786
where: short stacking energy: -61.366
Base-Backbone interact. energy: -0.347
local terms energy: -72.413657
where:
bonds (distance) C4'-P energy: -11.308
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -15.425
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -200.246616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.376646 (E_RNA)
where:
Base-Base interactions energy: -126.880
where: short stacking energy: -49.327
Base-Backbone interact. energy: -0.004
local terms energy: -74.337810
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -10.898
tors. eta vs tors. theta energy: -16.057
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -176.841851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.841851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.533280 (E_RNA)
where:
Base-Base interactions energy: -122.068
where: short stacking energy: -46.705
Base-Backbone interact. energy: -0.381
local terms energy: -56.083695
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -15.615
flat angles C4'-P-C4' energy: -10.291
flat angles P-C4'-P energy: -7.222
tors. eta vs tors. theta energy: -6.583
Dist. restrs. and SS energy: 1.691 (S_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: 375
Temperature: 1.285714
Total energy: -114.506594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.506594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.756275 (E_RNA)
where:
Base-Base interactions energy: -61.105
where: short stacking energy: -32.570
Base-Backbone interact. energy: -0.257
local terms energy: -61.394095
where:
bonds (distance) C4'-P energy: -11.671
bonds (distance) P-C4' energy: -12.970
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -8.234
Dist. restrs. and SS energy: 8.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -164.955240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.955240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.913338 (E_RNA)
where:
Base-Base interactions energy: -117.599
where: short stacking energy: -46.736
Base-Backbone interact. energy: 4.602
local terms energy: -56.109143
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -12.779
flat angles C4'-P-C4' energy: -13.245
flat angles P-C4'-P energy: -6.583
tors. eta vs tors. theta energy: -11.015
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -273.090140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.090140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.448327 (E_RNA)
where:
Base-Base interactions energy: -182.856
where: short stacking energy: -89.580
Base-Backbone interact. energy: -0.001
local terms energy: -90.591728
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -18.022
flat angles C4'-P-C4' energy: -18.073
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -26.881
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: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -222.009990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.009990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.601680 (E_RNA)
where:
Base-Base interactions energy: -148.517
where: short stacking energy: -68.313
Base-Backbone interact. energy: -0.082
local terms energy: -74.734782
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -10.754
tors. eta vs tors. theta energy: -12.608
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -214.978326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.308345 (E_RNA)
where:
Base-Base interactions energy: -141.122
where: short stacking energy: -60.584
Base-Backbone interact. energy: 1.942
local terms energy: -76.128434
where:
bonds (distance) C4'-P energy: -14.560
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -17.594
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -14.300
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: 6
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -209.140765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.357403 (E_RNA)
where:
Base-Base interactions energy: -140.990
where: short stacking energy: -58.532
Base-Backbone interact. energy: 0.006
local terms energy: -68.372942
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -4.523
tors. eta vs tors. theta energy: -15.373
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: 7
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -200.955657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.955657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.498786 (E_RNA)
where:
Base-Base interactions energy: -126.615
where: short stacking energy: -49.280
Base-Backbone interact. energy: -0.242
local terms energy: -74.642733
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -12.199
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -10.421
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: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -192.547451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.029931 (E_RNA)
where:
Base-Base interactions energy: -125.762
where: short stacking energy: -53.500
Base-Backbone interact. energy: -0.118
local terms energy: -67.149781
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -6.801
tors. eta vs tors. theta energy: -13.693
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: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -162.754007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.543095 (E_RNA)
where:
Base-Base interactions energy: -102.317
where: short stacking energy: -37.425
Base-Backbone interact. energy: -0.561
local terms energy: -60.694312
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -12.847
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -11.759
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -109.399840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.399840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.168249 (E_RNA)
where:
Base-Base interactions energy: -73.353
where: short stacking energy: -24.533
Base-Backbone interact. energy: -0.316
local terms energy: -44.499785
where:
bonds (distance) C4'-P energy: -9.327
bonds (distance) P-C4' energy: -14.958
flat angles C4'-P-C4' energy: -12.831
flat angles P-C4'-P energy: -5.475
tors. eta vs tors. theta energy: -1.909
Dist. restrs. and SS energy: 8.768 (S_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: 377
Temperature: 0.900000
Total energy: -275.312041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.312041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.361134 (E_RNA)
where:
Base-Base interactions energy: -187.633
where: short stacking energy: -88.056
Base-Backbone interact. energy: -0.001
local terms energy: -87.726947
where:
bonds (distance) C4'-P energy: -11.557
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -19.378
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -28.480
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -211.971963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.971963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.604684 (E_RNA)
where:
Base-Base interactions energy: -139.465
where: short stacking energy: -60.592
Base-Backbone interact. energy: -0.235
local terms energy: -73.699635
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -14.658
flat angles P-C4'-P energy: -9.365
tors. eta vs tors. theta energy: -12.733
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -210.061860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.061860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.428759 (E_RNA)
where:
Base-Base interactions energy: -131.279
where: short stacking energy: -52.208
Base-Backbone interact. energy: 0.642
local terms energy: -79.791554
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -15.369
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -14.106
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: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -181.721235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.721235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.961355 (E_RNA)
where:
Base-Base interactions energy: -126.300
where: short stacking energy: -47.173
Base-Backbone interact. energy: 0.038
local terms energy: -55.699382
where:
bonds (distance) C4'-P energy: -10.617
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -15.869
flat angles P-C4'-P energy: -0.656
tors. eta vs tors. theta energy: -12.649
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: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -194.977838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.977838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.032855 (E_RNA)
where:
Base-Base interactions energy: -122.124
where: short stacking energy: -51.951
Base-Backbone interact. energy: -0.067
local terms energy: -74.094272
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -18.767
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -176.490132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.631293 (E_RNA)
where:
Base-Base interactions energy: -114.933
where: short stacking energy: -43.383
Base-Backbone interact. energy: -0.585
local terms energy: -64.389526
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -11.477
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -11.932
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -195.949682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.949682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.640289 (E_RNA)
where:
Base-Base interactions energy: -132.917
where: short stacking energy: -51.886
Base-Backbone interact. energy: -0.110
local terms energy: -63.613054
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -9.218
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -15.009
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: 8, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -91.155169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.116984 (E_RNA)
where:
Base-Base interactions energy: -50.819
where: short stacking energy: -21.266
Base-Backbone interact. energy: 1.080
local terms energy: -53.377354
where:
bonds (distance) C4'-P energy: -11.653
bonds (distance) P-C4' energy: -13.337
flat angles C4'-P-C4' energy: -10.671
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -6.098
Dist. restrs. and SS energy: 11.962 (S_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: 378
Temperature: 0.900000
Total energy: -274.642084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.642084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.716701 (E_RNA)
where:
Base-Base interactions energy: -182.029
where: short stacking energy: -84.222
Base-Backbone interact. energy: -0.000
local terms energy: -92.687658
where:
bonds (distance) C4'-P energy: -11.501
bonds (distance) P-C4' energy: -22.212
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -27.530
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -209.787754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.787754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.997311 (E_RNA)
where:
Base-Base interactions energy: -140.446
where: short stacking energy: -48.197
Base-Backbone interact. energy: -0.252
local terms energy: -69.323578
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -9.895
tors. eta vs tors. theta energy: -12.711
Dist. restrs. and SS energy: 0.210 (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: 8
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -206.627120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.627120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.359246 (E_RNA)
where:
Base-Base interactions energy: -138.348
where: short stacking energy: -56.541
Base-Backbone interact. energy: -0.582
local terms energy: -68.428890
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -13.832
flat angles P-C4'-P energy: -7.671
tors. eta vs tors. theta energy: -15.222
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: 7
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -194.445774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.548448 (E_RNA)
where:
Base-Base interactions energy: -129.014
where: short stacking energy: -49.697
Base-Backbone interact. energy: -0.295
local terms energy: -65.239931
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -10.878
flat angles C4'-P-C4' energy: -11.867
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -15.380
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: 6
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -201.864101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.548882 (E_RNA)
where:
Base-Base interactions energy: -137.603
where: short stacking energy: -59.166
Base-Backbone interact. energy: -0.008
local terms energy: -66.526088
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -9.068
flat angles C4'-P-C4' energy: -11.168
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -19.880
Dist. restrs. and SS energy: 0.685 (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: 2
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -172.595360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.595360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.465142 (E_RNA)
where:
Base-Base interactions energy: -117.363
where: short stacking energy: -42.537
Base-Backbone interact. energy: -0.933
local terms energy: -55.734522
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -8.090
flat angles P-C4'-P energy: -7.800
tors. eta vs tors. theta energy: -11.648
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -188.673947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.673947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.991573 (E_RNA)
where:
Base-Base interactions energy: -129.024
where: short stacking energy: -51.031
Base-Backbone interact. energy: 3.447
local terms energy: -64.414475
where:
bonds (distance) C4'-P energy: -11.467
bonds (distance) P-C4' energy: -15.774
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -14.703
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -84.564836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.564836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.066090 (E_RNA)
where:
Base-Base interactions energy: -53.555
where: short stacking energy: -24.143
Base-Backbone interact. energy: -0.191
local terms energy: -40.319980
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -13.511
flat angles C4'-P-C4' energy: -3.576
flat angles P-C4'-P energy: -3.635
tors. eta vs tors. theta energy: -5.319
Dist. restrs. and SS energy: 9.501 (S_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: 379
Temperature: 0.900000
Total energy: -275.744359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.800547 (E_RNA)
where:
Base-Base interactions energy: -182.353
where: short stacking energy: -89.171
Base-Backbone interact. energy: -0.000
local terms energy: -93.447293
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -18.385
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -25.105
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -215.803779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.803779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.017610 (E_RNA)
where:
Base-Base interactions energy: -146.008
where: short stacking energy: -56.196
Base-Backbone interact. energy: 3.359
local terms energy: -73.368662
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -20.676
flat angles C4'-P-C4' energy: -14.125
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -14.305
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: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -217.399508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.803296 (E_RNA)
where:
Base-Base interactions energy: -147.445
where: short stacking energy: -60.274
Base-Backbone interact. energy: 1.718
local terms energy: -72.076100
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -13.994
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: 4, replica: 6
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -218.372750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.372750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.846673 (E_RNA)
where:
Base-Base interactions energy: -147.356
where: short stacking energy: -63.683
Base-Backbone interact. energy: -0.082
local terms energy: -71.526214
where:
bonds (distance) C4'-P energy: -10.256
bonds (distance) P-C4' energy: -14.829
flat angles C4'-P-C4' energy: -16.106
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -18.002
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -203.494677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.494677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.791854 (E_RNA)
where:
Base-Base interactions energy: -131.838
where: short stacking energy: -55.823
Base-Backbone interact. energy: 0.432
local terms energy: -72.878308
where:
bonds (distance) C4'-P energy: -15.840
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -11.135
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -14.671
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -201.366396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.366396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.686928 (E_RNA)
where:
Base-Base interactions energy: -129.958
where: short stacking energy: -54.484
Base-Backbone interact. energy: -0.011
local terms energy: -71.717409
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -14.141
flat angles P-C4'-P energy: -9.358
tors. eta vs tors. theta energy: -15.083
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: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -161.963571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.353330 (E_RNA)
where:
Base-Base interactions energy: -109.951
where: short stacking energy: -38.773
Base-Backbone interact. energy: 1.834
local terms energy: -58.182522
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -13.481
flat angles C4'-P-C4' energy: -8.337
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -11.465
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -70.873419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.873419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.525149 (E_RNA)
where:
Base-Base interactions energy: -45.657
where: short stacking energy: -20.275
Base-Backbone interact. energy: -1.109
local terms energy: -35.759210
where:
bonds (distance) C4'-P energy: -11.039
bonds (distance) P-C4' energy: -12.345
flat angles C4'-P-C4' energy: -10.386
flat angles P-C4'-P energy: 0.002
tors. eta vs tors. theta energy: -1.990
Dist. restrs. and SS energy: 11.652 (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: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -269.108463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.108463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.990295 (E_RNA)
where:
Base-Base interactions energy: -188.273
where: short stacking energy: -90.540
Base-Backbone interact. energy: -0.002
local terms energy: -81.715071
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -11.742
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -26.223
Dist. restrs. and SS energy: 0.882 (S_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: -208.512730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.512730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.581840 (E_RNA)
where:
Base-Base interactions energy: -143.084
where: short stacking energy: -58.375
Base-Backbone interact. energy: -0.384
local terms energy: -66.164513
where:
bonds (distance) C4'-P energy: -8.928
bonds (distance) P-C4' energy: -14.755
flat angles C4'-P-C4' energy: -18.907
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -218.526678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.096201 (E_RNA)
where:
Base-Base interactions energy: -145.855
where: short stacking energy: -58.775
Base-Backbone interact. energy: -0.345
local terms energy: -73.463342
where:
bonds (distance) C4'-P energy: -15.180
bonds (distance) P-C4' energy: -18.422
flat angles C4'-P-C4' energy: -14.125
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -12.925
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -208.244293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.244293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.281844 (E_RNA)
where:
Base-Base interactions energy: -140.304
where: short stacking energy: -59.032
Base-Backbone interact. energy: -0.060
local terms energy: -70.270734
where:
bonds (distance) C4'-P energy: -14.449
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -15.528
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -14.985
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -217.221351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.500286 (E_RNA)
where:
Base-Base interactions energy: -140.816
where: short stacking energy: -58.302
Base-Backbone interact. energy: -0.113
local terms energy: -76.571950
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -9.602
tors. eta vs tors. theta energy: -18.565
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: 7
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -185.576709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.576709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.078810 (E_RNA)
where:
Base-Base interactions energy: -129.460
where: short stacking energy: -52.246
Base-Backbone interact. energy: -0.299
local terms energy: -56.319637
where:
bonds (distance) C4'-P energy: -4.130
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -11.173
flat angles P-C4'-P energy: -13.544
tors. eta vs tors. theta energy: -10.246
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -150.375913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.375913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.587371 (E_RNA)
where:
Base-Base interactions energy: -96.857
where: short stacking energy: -28.186
Base-Backbone interact. energy: -0.601
local terms energy: -57.076519
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -16.057
flat angles C4'-P-C4' energy: -6.970
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -7.659
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -62.877287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.877287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.605505 (E_RNA)
where:
Base-Base interactions energy: -39.768
where: short stacking energy: -14.835
Base-Backbone interact. energy: -0.600
local terms energy: -44.238329
where:
bonds (distance) C4'-P energy: -13.714
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -7.550
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: 1.276
Dist. restrs. and SS energy: 21.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -273.724973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.794906 (E_RNA)
where:
Base-Base interactions energy: -183.065
where: short stacking energy: -88.698
Base-Backbone interact. energy: -0.005
local terms energy: -90.724826
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -25.600
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: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -230.001530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.001530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.072287 (E_RNA)
where:
Base-Base interactions energy: -156.283
where: short stacking energy: -70.827
Base-Backbone interact. energy: 0.757
local terms energy: -74.546854
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -13.565
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -17.196
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: 8
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -207.070253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.656972 (E_RNA)
where:
Base-Base interactions energy: -131.939
where: short stacking energy: -48.610
Base-Backbone interact. energy: -0.345
local terms energy: -75.372872
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -17.447
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -13.505
tors. eta vs tors. theta energy: -13.474
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -207.414306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.496191 (E_RNA)
where:
Base-Base interactions energy: -140.292
where: short stacking energy: -52.670
Base-Backbone interact. energy: -0.125
local terms energy: -67.079588
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -15.604
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -14.778
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: 381
Temperature: 1.157143
Total energy: -200.452734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.452734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.640572 (E_RNA)
where:
Base-Base interactions energy: -137.844
where: short stacking energy: -54.135
Base-Backbone interact. energy: -0.281
local terms energy: -62.515463
where:
bonds (distance) C4'-P energy: -12.527
bonds (distance) P-C4' energy: -11.492
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -11.855
tors. eta vs tors. theta energy: -9.774
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: 2
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -163.863564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.863564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.370305 (E_RNA)
where:
Base-Base interactions energy: -102.141
where: short stacking energy: -33.547
Base-Backbone interact. energy: -0.328
local terms energy: -63.620234
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -5.263
tors. eta vs tors. theta energy: -6.241
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -192.698244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.882289 (E_RNA)
where:
Base-Base interactions energy: -130.497
where: short stacking energy: -46.419
Base-Backbone interact. energy: -0.197
local terms energy: -62.187767
where:
bonds (distance) C4'-P energy: -9.726
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -10.132
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -12.981
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: 381
Temperature: 1.350000
Total energy: -84.113135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.113135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.909837 (E_RNA)
where:
Base-Base interactions energy: -66.461
where: short stacking energy: -19.005
Base-Backbone interact. energy: -0.484
local terms energy: -27.964109
where:
bonds (distance) C4'-P energy: -6.101
bonds (distance) P-C4' energy: -10.554
flat angles C4'-P-C4' energy: -4.078
flat angles P-C4'-P energy: -3.313
tors. eta vs tors. theta energy: -3.919
Dist. restrs. and SS energy: 10.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -274.012016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.012016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.402075 (E_RNA)
where:
Base-Base interactions energy: -174.935
where: short stacking energy: -85.825
Base-Backbone interact. energy: -0.001
local terms energy: -99.466802
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -26.394
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: 5
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -231.539581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.539581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.948985 (E_RNA)
where:
Base-Base interactions energy: -150.704
where: short stacking energy: -68.922
Base-Backbone interact. energy: 0.109
local terms energy: -81.354627
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -17.253
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -14.928
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: 6
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -221.765037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.765037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.816894 (E_RNA)
where:
Base-Base interactions energy: -149.983
where: short stacking energy: -65.102
Base-Backbone interact. energy: -0.010
local terms energy: -71.823837
where:
bonds (distance) C4'-P energy: -12.908
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -12.044
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -19.265
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -206.207369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.207369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.249706 (E_RNA)
where:
Base-Base interactions energy: -137.005
where: short stacking energy: -54.719
Base-Backbone interact. energy: 1.755
local terms energy: -71.245579
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -15.313
flat angles C4'-P-C4' energy: -12.778
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -16.205
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -194.933499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.933499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.933499 (E_RNA)
where:
Base-Base interactions energy: -129.540
where: short stacking energy: -51.166
Base-Backbone interact. energy: -0.116
local terms energy: -65.277173
where:
bonds (distance) C4'-P energy: -10.729
bonds (distance) P-C4' energy: -11.892
flat angles C4'-P-C4' energy: -17.151
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -10.887
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: 6, replica: 2
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -180.290854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.290854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.461742 (E_RNA)
where:
Base-Base interactions energy: -123.018
where: short stacking energy: -45.299
Base-Backbone interact. energy: -0.694
local terms energy: -56.749033
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -14.348
flat angles C4'-P-C4' energy: -14.144
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -6.730
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: 7, replica: 7
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -190.344812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.344812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.529379 (E_RNA)
where:
Base-Base interactions energy: -119.810
where: short stacking energy: -50.467
Base-Backbone interact. energy: -0.099
local terms energy: -71.620165
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -14.572
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -14.561
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -112.573482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.573482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.971547 (E_RNA)
where:
Base-Base interactions energy: -77.159
where: short stacking energy: -32.676
Base-Backbone interact. energy: -0.656
local terms energy: -40.765839
where:
bonds (distance) C4'-P energy: -13.009
bonds (distance) P-C4' energy: -15.021
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -0.071
tors. eta vs tors. theta energy: 0.927
Dist. restrs. and SS energy: 5.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -276.020174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.020174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.117691 (E_RNA)
where:
Base-Base interactions energy: -182.811
where: short stacking energy: -87.096
Base-Backbone interact. energy: -0.001
local terms energy: -93.365131
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -14.133
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -26.315
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -222.004248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.004248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.381504 (E_RNA)
where:
Base-Base interactions energy: -148.287
where: short stacking energy: -65.566
Base-Backbone interact. energy: -0.006
local terms energy: -74.088755
where:
bonds (distance) C4'-P energy: -11.887
bonds (distance) P-C4' energy: -13.769
flat angles C4'-P-C4' energy: -15.223
flat angles P-C4'-P energy: -13.609
tors. eta vs tors. theta energy: -19.601
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: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -228.732480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.732480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.888107 (E_RNA)
where:
Base-Base interactions energy: -159.114
where: short stacking energy: -73.513
Base-Backbone interact. energy: -0.543
local terms energy: -69.231130
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -12.185
flat angles C4'-P-C4' energy: -13.238
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -15.752
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -199.073258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.073258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.143368 (E_RNA)
where:
Base-Base interactions energy: -138.654
where: short stacking energy: -55.650
Base-Backbone interact. energy: -0.224
local terms energy: -60.266246
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -16.063
flat angles C4'-P-C4' energy: -13.398
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -11.136
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: 5, replica: 8
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -193.655871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.660135 (E_RNA)
where:
Base-Base interactions energy: -139.311
where: short stacking energy: -61.671
Base-Backbone interact. energy: -0.329
local terms energy: -55.019353
where:
bonds (distance) C4'-P energy: -9.454
bonds (distance) P-C4' energy: -12.213
flat angles C4'-P-C4' energy: -13.107
flat angles P-C4'-P energy: -7.266
tors. eta vs tors. theta energy: -12.981
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -190.557686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.557686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.110673 (E_RNA)
where:
Base-Base interactions energy: -127.539
where: short stacking energy: -47.961
Base-Backbone interact. energy: -0.016
local terms energy: -66.732066
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -11.834
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -171.782149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.782149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.198145 (E_RNA)
where:
Base-Base interactions energy: -111.490
where: short stacking energy: -45.825
Base-Backbone interact. energy: -0.603
local terms energy: -62.121640
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -11.804
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -7.921
Dist. restrs. and SS energy: 2.416 (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: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -107.392760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.696692 (E_RNA)
where:
Base-Base interactions energy: -61.476
where: short stacking energy: -20.718
Base-Backbone interact. energy: -1.267
local terms energy: -54.954219
where:
bonds (distance) C4'-P energy: -10.417
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -12.834
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -2.719
Dist. restrs. and SS energy: 10.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -279.811756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.919222 (E_RNA)
where:
Base-Base interactions energy: -181.425
where: short stacking energy: -86.045
Base-Backbone interact. energy: -0.002
local terms energy: -98.492383
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -26.327
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -222.863441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.863441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.061259 (E_RNA)
where:
Base-Base interactions energy: -152.393
where: short stacking energy: -67.059
Base-Backbone interact. energy: 1.007
local terms energy: -71.675266
where:
bonds (distance) C4'-P energy: -11.810
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -8.038
tors. eta vs tors. theta energy: -16.828
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: 5
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -224.681107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.681107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.476917 (E_RNA)
where:
Base-Base interactions energy: -153.187
where: short stacking energy: -66.012
Base-Backbone interact. energy: -0.394
local terms energy: -73.927645
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -16.115
flat angles P-C4'-P energy: -8.830
tors. eta vs tors. theta energy: -15.074
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -202.766877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.952375 (E_RNA)
where:
Base-Base interactions energy: -138.201
where: short stacking energy: -57.704
Base-Backbone interact. energy: -0.186
local terms energy: -64.564607
where:
bonds (distance) C4'-P energy: -13.670
bonds (distance) P-C4' energy: -14.802
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -14.168
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: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -198.227354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.300218 (E_RNA)
where:
Base-Base interactions energy: -127.293
where: short stacking energy: -54.918
Base-Backbone interact. energy: -0.333
local terms energy: -71.863418
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -15.963
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -15.070
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -191.382626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.382626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.788479 (E_RNA)
where:
Base-Base interactions energy: -124.912
where: short stacking energy: -50.383
Base-Backbone interact. energy: -0.271
local terms energy: -66.605261
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -12.024
flat angles C4'-P-C4' energy: -14.383
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -12.862
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -125.324083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.389486 (E_RNA)
where:
Base-Base interactions energy: -94.061
where: short stacking energy: -31.729
Base-Backbone interact. energy: -0.219
local terms energy: -38.108918
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -7.773
flat angles C4'-P-C4' energy: -3.959
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -4.254
Dist. restrs. and SS energy: 7.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -151.222061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.222061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.585534 (E_RNA)
where:
Base-Base interactions energy: -105.393
where: short stacking energy: -40.853
Base-Backbone interact. energy: -0.409
local terms energy: -46.783606
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -9.096
flat angles C4'-P-C4' energy: -11.643
flat angles P-C4'-P energy: -4.287
tors. eta vs tors. theta energy: -7.415
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: 1, replica: 3
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -271.328819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.328819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.824668 (E_RNA)
where:
Base-Base interactions energy: -177.709
where: short stacking energy: -85.516
Base-Backbone interact. energy: -0.002
local terms energy: -94.366070
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -25.995
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -223.363749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.941429 (E_RNA)
where:
Base-Base interactions energy: -152.867
where: short stacking energy: -68.286
Base-Backbone interact. energy: -0.029
local terms energy: -71.045544
where:
bonds (distance) C4'-P energy: -11.673
bonds (distance) P-C4' energy: -21.117
flat angles C4'-P-C4' energy: -10.988
flat angles P-C4'-P energy: -8.511
tors. eta vs tors. theta energy: -18.758
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -201.086180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.086180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.761905 (E_RNA)
where:
Base-Base interactions energy: -135.233
where: short stacking energy: -55.086
Base-Backbone interact. energy: -0.360
local terms energy: -67.984430
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -13.280
flat angles P-C4'-P energy: -6.125
tors. eta vs tors. theta energy: -15.438
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -201.872648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.872648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.872648 (E_RNA)
where:
Base-Base interactions energy: -130.274
where: short stacking energy: -49.449
Base-Backbone interact. energy: -0.794
local terms energy: -70.804568
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -13.947
flat angles C4'-P-C4' energy: -16.631
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -18.037
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: 7
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -200.164463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.164463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.694263 (E_RNA)
where:
Base-Base interactions energy: -134.243
where: short stacking energy: -56.269
Base-Backbone interact. energy: -0.160
local terms energy: -66.291282
where:
bonds (distance) C4'-P energy: -12.907
bonds (distance) P-C4' energy: -16.805
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -8.265
tors. eta vs tors. theta energy: -13.537
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: 6, replica: 1
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -138.969173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.969173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.058313 (E_RNA)
where:
Base-Base interactions energy: -92.853
where: short stacking energy: -36.887
Base-Backbone interact. energy: -0.315
local terms energy: -51.890388
where:
bonds (distance) C4'-P energy: -9.546
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -13.607
flat angles P-C4'-P energy: -7.080
tors. eta vs tors. theta energy: -6.149
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -172.427359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.427359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.934860 (E_RNA)
where:
Base-Base interactions energy: -103.646
where: short stacking energy: -40.140
Base-Backbone interact. energy: -0.257
local terms energy: -70.970236
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -15.636
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -128.364372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.364372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.768617 (E_RNA)
where:
Base-Base interactions energy: -88.917
where: short stacking energy: -25.898
Base-Backbone interact. energy: -0.395
local terms energy: -44.835534
where:
bonds (distance) C4'-P energy: -10.191
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -8.451
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -6.133
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -276.438140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.438140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.572704 (E_RNA)
where:
Base-Base interactions energy: -183.848
where: short stacking energy: -90.496
Base-Backbone interact. energy: -0.003
local terms energy: -93.831487
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -20.007
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -26.948
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -235.981963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.981963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.058193 (E_RNA)
where:
Base-Base interactions energy: -148.792
where: short stacking energy: -69.083
Base-Backbone interact. energy: -0.023
local terms energy: -87.243428
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -18.894
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: 4
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -211.902443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.139591 (E_RNA)
where:
Base-Base interactions energy: -136.077
where: short stacking energy: -53.954
Base-Backbone interact. energy: 0.027
local terms energy: -76.089149
where:
bonds (distance) C4'-P energy: -14.735
bonds (distance) P-C4' energy: -19.991
flat angles C4'-P-C4' energy: -15.426
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -16.054
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: 386
Temperature: 1.092857
Total energy: -206.734167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.734167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.300077 (E_RNA)
where:
Base-Base interactions energy: -138.833
where: short stacking energy: -57.659
Base-Backbone interact. energy: -0.512
local terms energy: -68.266946
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -11.521
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -14.702
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -181.304803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.304803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.705004 (E_RNA)
where:
Base-Base interactions energy: -115.239
where: short stacking energy: -40.178
Base-Backbone interact. energy: -0.268
local terms energy: -68.112727
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -13.122
flat angles C4'-P-C4' energy: -15.699
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -14.042
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -146.862315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.862315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.068687 (E_RNA)
where:
Base-Base interactions energy: -92.249
where: short stacking energy: -38.880
Base-Backbone interact. energy: -0.820
local terms energy: -56.000253
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -8.937
flat angles P-C4'-P energy: -8.025
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -156.164217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.465710 (E_RNA)
where:
Base-Base interactions energy: -107.962
where: short stacking energy: -41.801
Base-Backbone interact. energy: -0.129
local terms energy: -51.375017
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -10.487
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -6.848
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -146.238655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.238655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.332940 (E_RNA)
where:
Base-Base interactions energy: -94.267
where: short stacking energy: -31.066
Base-Backbone interact. energy: -0.573
local terms energy: -55.235831
where:
bonds (distance) C4'-P energy: -10.962
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -10.596
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -5.431
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -280.984660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.984660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.083258 (E_RNA)
where:
Base-Base interactions energy: -182.462
where: short stacking energy: -88.273
Base-Backbone interact. energy: -0.001
local terms energy: -99.637155
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -20.846
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -27.696
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -222.907441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.907441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.205753 (E_RNA)
where:
Base-Base interactions energy: -150.757
where: short stacking energy: -67.837
Base-Backbone interact. energy: -0.003
local terms energy: -72.445237
where:
bonds (distance) C4'-P energy: -11.288
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -9.030
tors. eta vs tors. theta energy: -18.137
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: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -210.318504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.318504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.772335 (E_RNA)
where:
Base-Base interactions energy: -137.616
where: short stacking energy: -52.552
Base-Backbone interact. energy: -0.046
local terms energy: -73.110316
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -13.876
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -201.065732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.937061 (E_RNA)
where:
Base-Base interactions energy: -131.461
where: short stacking energy: -57.747
Base-Backbone interact. energy: -0.388
local terms energy: -70.087404
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -12.804
flat angles C4'-P-C4' energy: -12.243
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -17.721
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: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -182.425228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.425228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.874354 (E_RNA)
where:
Base-Base interactions energy: -110.662
where: short stacking energy: -40.598
Base-Backbone interact. energy: -0.352
local terms energy: -74.860858
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -12.385
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -132.922372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.922372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.040342 (E_RNA)
where:
Base-Base interactions energy: -84.530
where: short stacking energy: -29.136
Base-Backbone interact. energy: -0.354
local terms energy: -53.156583
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -15.719
flat angles C4'-P-C4' energy: -10.636
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -2.096
Dist. restrs. and SS energy: 5.118 (S_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: 387
Temperature: 1.285714
Total energy: -165.644338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.690996 (E_RNA)
where:
Base-Base interactions energy: -103.343
where: short stacking energy: -38.717
Base-Backbone interact. energy: -0.562
local terms energy: -63.786524
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -13.097
flat angles P-C4'-P energy: -2.375
tors. eta vs tors. theta energy: -9.984
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -178.851534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.851534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.066529 (E_RNA)
where:
Base-Base interactions energy: -114.340
where: short stacking energy: -43.528
Base-Backbone interact. energy: -1.100
local terms energy: -64.626718
where:
bonds (distance) C4'-P energy: -11.885
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -11.097
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -11.706
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -275.739790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.739790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.104797 (E_RNA)
where:
Base-Base interactions energy: -183.099
where: short stacking energy: -86.986
Base-Backbone interact. energy: -0.001
local terms energy: -93.356920
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -14.510
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -28.431
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -227.256934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.256934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.276195 (E_RNA)
where:
Base-Base interactions energy: -149.069
where: short stacking energy: -67.665
Base-Backbone interact. energy: 0.028
local terms energy: -78.235730
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -16.248
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -222.945297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.945297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.137442 (E_RNA)
where:
Base-Base interactions energy: -147.039
where: short stacking energy: -63.987
Base-Backbone interact. energy: -0.002
local terms energy: -76.373956
where:
bonds (distance) C4'-P energy: -12.594
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -15.602
Dist. restrs. and SS energy: 0.192 (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: 5
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -192.941770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.941770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.023586 (E_RNA)
where:
Base-Base interactions energy: -131.482
where: short stacking energy: -47.224
Base-Backbone interact. energy: -0.310
local terms energy: -62.232320
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -12.669
flat angles P-C4'-P energy: -6.931
tors. eta vs tors. theta energy: -11.371
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -121.179682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.083743 (E_RNA)
where:
Base-Base interactions energy: -80.742
where: short stacking energy: -30.379
Base-Backbone interact. energy: -0.413
local terms energy: -45.290389
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -8.091
flat angles P-C4'-P energy: -4.308
tors. eta vs tors. theta energy: -2.958
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -189.416237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.416237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.863015 (E_RNA)
where:
Base-Base interactions energy: -129.747
where: short stacking energy: -53.743
Base-Backbone interact. energy: -0.235
local terms energy: -59.881277
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -5.060
tors. eta vs tors. theta energy: -11.075
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: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -162.610222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.494192 (E_RNA)
where:
Base-Base interactions energy: -107.623
where: short stacking energy: -30.237
Base-Backbone interact. energy: -0.659
local terms energy: -55.212337
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -9.093
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -4.511
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -167.080267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.080267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.930285 (E_RNA)
where:
Base-Base interactions energy: -116.633
where: short stacking energy: -54.582
Base-Backbone interact. energy: -0.442
local terms energy: -53.855386
where:
bonds (distance) C4'-P energy: -11.089
bonds (distance) P-C4' energy: -9.515
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -6.539
tors. eta vs tors. theta energy: -14.907
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -278.714340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.714340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.722106 (E_RNA)
where:
Base-Base interactions energy: -183.895
where: short stacking energy: -85.348
Base-Backbone interact. energy: -0.002
local terms energy: -95.260246
where:
bonds (distance) C4'-P energy: -17.421
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -20.287
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -26.613
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -216.766859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.766859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.839064 (E_RNA)
where:
Base-Base interactions energy: -144.201
where: short stacking energy: -59.054
Base-Backbone interact. energy: -0.179
local terms energy: -72.699595
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -12.628
flat angles C4'-P-C4' energy: -16.422
flat angles P-C4'-P energy: -10.425
tors. eta vs tors. theta energy: -16.175
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -222.489879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.489879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.586975 (E_RNA)
where:
Base-Base interactions energy: -153.349
where: short stacking energy: -66.561
Base-Backbone interact. energy: 0.297
local terms energy: -69.535598
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -6.695
tors. eta vs tors. theta energy: -18.172
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: 5
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -199.662094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.662094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.157554 (E_RNA)
where:
Base-Base interactions energy: -134.194
where: short stacking energy: -58.962
Base-Backbone interact. energy: -0.245
local terms energy: -68.372205
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -17.317
flat angles C4'-P-C4' energy: -15.347
flat angles P-C4'-P energy: -9.329
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -156.950417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.113291 (E_RNA)
where:
Base-Base interactions energy: -109.474
where: short stacking energy: -38.157
Base-Backbone interact. energy: -0.446
local terms energy: -53.193567
where:
bonds (distance) C4'-P energy: -11.933
bonds (distance) P-C4' energy: -13.475
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -6.491
tors. eta vs tors. theta energy: -5.470
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -201.459883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.459883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.511282 (E_RNA)
where:
Base-Base interactions energy: -132.281
where: short stacking energy: -53.083
Base-Backbone interact. energy: -1.099
local terms energy: -68.130704
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -15.111
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -9.907
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: 7, replica: 2
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -153.383365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.383365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.779547 (E_RNA)
where:
Base-Base interactions energy: -95.678
where: short stacking energy: -37.194
Base-Backbone interact. energy: 0.233
local terms energy: -59.334504
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -11.458
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -9.078
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -141.605205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.962234 (E_RNA)
where:
Base-Base interactions energy: -94.203
where: short stacking energy: -33.752
Base-Backbone interact. energy: -0.265
local terms energy: -50.494237
where:
bonds (distance) C4'-P energy: -13.549
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -3.237
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -6.174
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -274.438464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.438464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.504308 (E_RNA)
where:
Base-Base interactions energy: -182.673
where: short stacking energy: -87.816
Base-Backbone interact. energy: -0.006
local terms energy: -92.564577
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -26.329
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -234.317441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.317441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.507174 (E_RNA)
where:
Base-Base interactions energy: -154.299
where: short stacking energy: -70.030
Base-Backbone interact. energy: -0.130
local terms energy: -80.078330
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -17.668
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -198.413277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.413277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.659346 (E_RNA)
where:
Base-Base interactions energy: -129.169
where: short stacking energy: -57.735
Base-Backbone interact. energy: -0.219
local terms energy: -69.271229
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -12.719
flat angles P-C4'-P energy: -9.386
tors. eta vs tors. theta energy: -12.728
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -227.730952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.815977 (E_RNA)
where:
Base-Base interactions energy: -147.829
where: short stacking energy: -65.667
Base-Backbone interact. energy: -0.138
local terms energy: -82.159737
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -20.319
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -206.365715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.626246 (E_RNA)
where:
Base-Base interactions energy: -138.811
where: short stacking energy: -51.356
Base-Backbone interact. energy: -0.403
local terms energy: -67.412133
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -7.130
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -12.434
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -164.571484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.107364 (E_RNA)
where:
Base-Base interactions energy: -110.513
where: short stacking energy: -35.936
Base-Backbone interact. energy: -1.755
local terms energy: -57.627436
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -2.501
Dist. restrs. and SS energy: 4.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -146.607448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.607448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.800393 (E_RNA)
where:
Base-Base interactions energy: -87.190
where: short stacking energy: -34.118
Base-Backbone interact. energy: -0.279
local terms energy: -64.331527
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -7.056
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -12.368
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -156.052813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.201646 (E_RNA)
where:
Base-Base interactions energy: -109.080
where: short stacking energy: -39.891
Base-Backbone interact. energy: -0.806
local terms energy: -48.314843
where:
bonds (distance) C4'-P energy: -5.040
bonds (distance) P-C4' energy: -10.367
flat angles C4'-P-C4' energy: -12.899
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -10.618
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -271.941636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.941636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.010305 (E_RNA)
where:
Base-Base interactions energy: -174.050
where: short stacking energy: -85.070
Base-Backbone interact. energy: -0.001
local terms energy: -98.541351
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -19.838
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -27.100
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -188.691693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.691693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.820964 (E_RNA)
where:
Base-Base interactions energy: -131.187
where: short stacking energy: -57.909
Base-Backbone interact. energy: -0.563
local terms energy: -62.121576
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -16.070
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -10.713
Dist. restrs. and SS energy: 5.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -212.544127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.052522 (E_RNA)
where:
Base-Base interactions energy: -138.615
where: short stacking energy: -54.799
Base-Backbone interact. energy: -0.029
local terms energy: -74.979228
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -10.195
flat angles P-C4'-P energy: -14.235
tors. eta vs tors. theta energy: -16.997
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -216.227572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.227572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.296833 (E_RNA)
where:
Base-Base interactions energy: -149.608
where: short stacking energy: -59.693
Base-Backbone interact. energy: -0.079
local terms energy: -66.609968
where:
bonds (distance) C4'-P energy: -12.190
bonds (distance) P-C4' energy: -16.416
flat angles C4'-P-C4' energy: -13.848
flat angles P-C4'-P energy: -7.320
tors. eta vs tors. theta energy: -16.835
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -205.120640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.120640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.376877 (E_RNA)
where:
Base-Base interactions energy: -134.661
where: short stacking energy: -61.362
Base-Backbone interact. energy: 0.498
local terms energy: -71.213637
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -12.240
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -17.570
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: 6, replica: 1
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -144.584657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.926613 (E_RNA)
where:
Base-Base interactions energy: -91.203
where: short stacking energy: -35.379
Base-Backbone interact. energy: -0.374
local terms energy: -58.284369
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -12.407
flat angles C4'-P-C4' energy: -13.956
flat angles P-C4'-P energy: -8.320
tors. eta vs tors. theta energy: -7.655
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -144.638879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.638879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.216852 (E_RNA)
where:
Base-Base interactions energy: -104.519
where: short stacking energy: -32.980
Base-Backbone interact. energy: -0.462
local terms energy: -48.613940
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -13.625
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: 1.836
Dist. restrs. and SS energy: 8.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -108.125794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.125794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.593707 (E_RNA)
where:
Base-Base interactions energy: -80.388
where: short stacking energy: -27.916
Base-Backbone interact. energy: 0.255
local terms energy: -41.460897
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -14.019
flat angles C4'-P-C4' energy: -7.694
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: 1.386
Dist. restrs. and SS energy: 13.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -271.829952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.003643 (E_RNA)
where:
Base-Base interactions energy: -179.929
where: short stacking energy: -88.716
Base-Backbone interact. energy: -0.000
local terms energy: -93.386709
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -15.072
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -26.575
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -207.658761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.383858 (E_RNA)
where:
Base-Base interactions energy: -136.572
where: short stacking energy: -57.065
Base-Backbone interact. energy: -0.164
local terms energy: -74.856389
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -14.237
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -204.893978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.893978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.563868 (E_RNA)
where:
Base-Base interactions energy: -133.783
where: short stacking energy: -49.637
Base-Backbone interact. energy: -0.024
local terms energy: -71.757623
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -9.201
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -12.177
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -208.249703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.679687 (E_RNA)
where:
Base-Base interactions energy: -137.560
where: short stacking energy: -61.360
Base-Backbone interact. energy: -0.244
local terms energy: -70.906122
where:
bonds (distance) C4'-P energy: -12.954
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -9.371
tors. eta vs tors. theta energy: -13.587
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -188.354595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.354595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.846951 (E_RNA)
where:
Base-Base interactions energy: -129.803
where: short stacking energy: -52.601
Base-Backbone interact. energy: 2.311
local terms energy: -61.355573
where:
bonds (distance) C4'-P energy: -15.690
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: -13.555
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -133.521529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.526619 (E_RNA)
where:
Base-Base interactions energy: -87.176
where: short stacking energy: -29.151
Base-Backbone interact. energy: 0.686
local terms energy: -54.364153
where:
bonds (distance) C4'-P energy: -10.571
bonds (distance) P-C4' energy: -11.661
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -9.487
tors. eta vs tors. theta energy: -7.920
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -125.363634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.363634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.276506 (E_RNA)
where:
Base-Base interactions energy: -73.258
where: short stacking energy: -30.240
Base-Backbone interact. energy: 0.366
local terms energy: -64.384159
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -17.245
flat angles C4'-P-C4' energy: -11.089
flat angles P-C4'-P energy: -11.446
tors. eta vs tors. theta energy: -8.671
Dist. restrs. and SS energy: 11.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -130.778375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.778375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.774186 (E_RNA)
where:
Base-Base interactions energy: -78.832
where: short stacking energy: -20.426
Base-Backbone interact. energy: -0.584
local terms energy: -56.358922
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -6.432
tors. eta vs tors. theta energy: -2.295
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -265.307163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.307163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.403741 (E_RNA)
where:
Base-Base interactions energy: -179.578
where: short stacking energy: -88.806
Base-Backbone interact. energy: -0.002
local terms energy: -85.823939
where:
bonds (distance) C4'-P energy: -9.471
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -24.668
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: 393
Temperature: 0.964286
Total energy: -217.627749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.888002 (E_RNA)
where:
Base-Base interactions energy: -141.324
where: short stacking energy: -59.072
Base-Backbone interact. energy: 0.582
local terms energy: -77.740995
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -16.108
flat angles C4'-P-C4' energy: -18.889
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: -17.212
Dist. restrs. and SS energy: 0.260 (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: 5
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -214.643638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.643638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.661469 (E_RNA)
where:
Base-Base interactions energy: -140.515
where: short stacking energy: -55.595
Base-Backbone interact. energy: -0.403
local terms energy: -74.743279
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -19.218
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -14.231
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -211.835046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.835046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.570118 (E_RNA)
where:
Base-Base interactions energy: -145.583
where: short stacking energy: -58.286
Base-Backbone interact. energy: -0.266
local terms energy: -66.721131
where:
bonds (distance) C4'-P energy: -11.727
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -14.245
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: -13.264
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -193.331359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.331359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.741387 (E_RNA)
where:
Base-Base interactions energy: -122.278
where: short stacking energy: -46.498
Base-Backbone interact. energy: -0.057
local terms energy: -72.406516
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -10.745
tors. eta vs tors. theta energy: -8.662
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -89.914034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.914034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.146265 (E_RNA)
where:
Base-Base interactions energy: -47.931
where: short stacking energy: -15.167
Base-Backbone interact. energy: -1.713
local terms energy: -55.501519
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -9.086
flat angles P-C4'-P energy: -8.775
tors. eta vs tors. theta energy: -2.675
Dist. restrs. and SS energy: 15.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -105.481392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.703989 (E_RNA)
where:
Base-Base interactions energy: -66.100
where: short stacking energy: -23.272
Base-Backbone interact. energy: 0.042
local terms energy: -49.707670
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -6.440
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: 2.995
Dist. restrs. and SS energy: 10.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -110.374926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.374926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.343073 (E_RNA)
where:
Base-Base interactions energy: -75.943
where: short stacking energy: -25.423
Base-Backbone interact. energy: 1.710
local terms energy: -46.109880
where:
bonds (distance) C4'-P energy: -6.849
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -12.105
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -0.575
Dist. restrs. and SS energy: 9.968 (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: 3
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -271.608808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.608808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.612784 (E_RNA)
where:
Base-Base interactions energy: -186.170
where: short stacking energy: -89.816
Base-Backbone interact. energy: -0.000
local terms energy: -85.442153
where:
bonds (distance) C4'-P energy: -16.195
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -17.410
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -23.587
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -216.362568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.362568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.012370 (E_RNA)
where:
Base-Base interactions energy: -138.432
where: short stacking energy: -55.360
Base-Backbone interact. energy: -0.063
local terms energy: -78.517420
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -14.330
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -14.827
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -214.924565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.119445 (E_RNA)
where:
Base-Base interactions energy: -138.241
where: short stacking energy: -55.278
Base-Backbone interact. energy: -0.165
local terms energy: -76.713525
where:
bonds (distance) C4'-P energy: -11.773
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -17.288
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -14.579
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -222.055955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.055955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.137405 (E_RNA)
where:
Base-Base interactions energy: -151.357
where: short stacking energy: -60.600
Base-Backbone interact. energy: -0.961
local terms energy: -69.820009
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -12.739
flat angles C4'-P-C4' energy: -14.477
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -14.879
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: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -202.953363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.249223 (E_RNA)
where:
Base-Base interactions energy: -135.962
where: short stacking energy: -55.200
Base-Backbone interact. energy: -0.237
local terms energy: -67.050511
where:
bonds (distance) C4'-P energy: -12.898
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -15.636
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: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -109.028706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.028706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.891922 (E_RNA)
where:
Base-Base interactions energy: -68.274
where: short stacking energy: -34.022
Base-Backbone interact. energy: -0.567
local terms energy: -46.050727
where:
bonds (distance) C4'-P energy: -6.322
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -10.455
flat angles P-C4'-P energy: -3.727
tors. eta vs tors. theta energy: -9.964
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -117.676676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.274434 (E_RNA)
where:
Base-Base interactions energy: -74.373
where: short stacking energy: -35.326
Base-Backbone interact. energy: -1.488
local terms energy: -48.413420
where:
bonds (distance) C4'-P energy: -10.032
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -10.090
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -2.191
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: 8, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -91.924935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.924935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.074151 (E_RNA)
where:
Base-Base interactions energy: -58.275
where: short stacking energy: -18.401
Base-Backbone interact. energy: -0.458
local terms energy: -46.746945
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -13.400
flat angles P-C4'-P energy: -4.411
tors. eta vs tors. theta energy: 1.304
Dist. restrs. and SS energy: 13.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -272.970831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.970831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.010572 (E_RNA)
where:
Base-Base interactions energy: -184.528
where: short stacking energy: -90.855
Base-Backbone interact. energy: -0.003
local terms energy: -88.479277
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -17.786
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -24.951
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -216.983083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.983083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.182803 (E_RNA)
where:
Base-Base interactions energy: -138.419
where: short stacking energy: -58.443
Base-Backbone interact. energy: -0.349
local terms energy: -78.414276
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -13.349
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: 395
Temperature: 1.028571
Total energy: -214.044135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.044135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.340928 (E_RNA)
where:
Base-Base interactions energy: -144.741
where: short stacking energy: -60.888
Base-Backbone interact. energy: 0.541
local terms energy: -71.208496
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -15.192
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -12.360
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -220.150048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.150048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.859985 (E_RNA)
where:
Base-Base interactions energy: -144.398
where: short stacking energy: -63.238
Base-Backbone interact. energy: -0.013
local terms energy: -76.449623
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -14.240
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -221.209918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.209918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.345078 (E_RNA)
where:
Base-Base interactions energy: -148.541
where: short stacking energy: -61.903
Base-Backbone interact. energy: 0.314
local terms energy: -73.821477
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -8.702
tors. eta vs tors. theta energy: -14.170
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -110.279925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.279925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.663573 (E_RNA)
where:
Base-Base interactions energy: -67.003
where: short stacking energy: -26.612
Base-Backbone interact. energy: -1.051
local terms energy: -51.609881
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -14.939
flat angles C4'-P-C4' energy: -12.867
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: -2.820
Dist. restrs. and SS energy: 9.384 (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: 1
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -139.556361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.556361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.329913 (E_RNA)
where:
Base-Base interactions energy: -92.423
where: short stacking energy: -28.963
Base-Backbone interact. energy: -0.444
local terms energy: -51.463509
where:
bonds (distance) C4'-P energy: -11.818
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -9.667
flat angles P-C4'-P energy: -5.548
tors. eta vs tors. theta energy: -5.703
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: 8, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -94.964316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.964316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.575230 (E_RNA)
where:
Base-Base interactions energy: -69.012
where: short stacking energy: -23.836
Base-Backbone interact. energy: 2.305
local terms energy: -35.084341
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -8.981
flat angles C4'-P-C4' energy: -11.820
flat angles P-C4'-P energy: -2.135
tors. eta vs tors. theta energy: 0.555
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -281.789974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.789974 (E_RNA)
where:
Base-Base interactions energy: -186.380
where: short stacking energy: -91.408
Base-Backbone interact. energy: -0.000
local terms energy: -95.409398
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -19.443
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -27.729
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: 7
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -214.442116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.442116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.772663 (E_RNA)
where:
Base-Base interactions energy: -142.970
where: short stacking energy: -58.356
Base-Backbone interact. energy: 0.174
local terms energy: -71.977308
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -13.552
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: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -211.004007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.004007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.931545 (E_RNA)
where:
Base-Base interactions energy: -138.163
where: short stacking energy: -61.346
Base-Backbone interact. energy: -0.186
local terms energy: -73.582267
where:
bonds (distance) C4'-P energy: -12.657
bonds (distance) P-C4' energy: -14.321
flat angles C4'-P-C4' energy: -16.753
flat angles P-C4'-P energy: -11.074
tors. eta vs tors. theta energy: -18.777
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -207.063127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.063127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.382246 (E_RNA)
where:
Base-Base interactions energy: -140.625
where: short stacking energy: -54.663
Base-Backbone interact. energy: -0.037
local terms energy: -68.352206
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -15.500
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -204.856143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.615569 (E_RNA)
where:
Base-Base interactions energy: -143.549
where: short stacking energy: -60.593
Base-Backbone interact. energy: -1.037
local terms energy: -61.213500
where:
bonds (distance) C4'-P energy: -9.474
bonds (distance) P-C4' energy: -9.250
flat angles C4'-P-C4' energy: -14.207
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 0.759 (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: 396
Temperature: 1.221429
Total energy: -137.523602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.523602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.059199 (E_RNA)
where:
Base-Base interactions energy: -80.445
where: short stacking energy: -31.957
Base-Backbone interact. energy: -0.664
local terms energy: -60.949415
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -13.007
flat angles C4'-P-C4' energy: -9.281
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -10.317
Dist. restrs. and SS energy: 4.536 (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: 1
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -149.189677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.189677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.696977 (E_RNA)
where:
Base-Base interactions energy: -89.384
where: short stacking energy: -30.137
Base-Backbone interact. energy: -0.608
local terms energy: -60.704846
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -14.801
flat angles C4'-P-C4' energy: -15.806
flat angles P-C4'-P energy: -8.758
tors. eta vs tors. theta energy: -5.618
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -84.198338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.198338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.004220 (E_RNA)
where:
Base-Base interactions energy: -43.819
where: short stacking energy: -14.940
Base-Backbone interact. energy: 0.199
local terms energy: -50.808407
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -9.169
flat angles P-C4'-P energy: -10.542
tors. eta vs tors. theta energy: 6.121
Dist. restrs. and SS energy: 8.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -278.789790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.029167 (E_RNA)
where:
Base-Base interactions energy: -182.778
where: short stacking energy: -85.993
Base-Backbone interact. energy: -0.004
local terms energy: -96.247276
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -19.853
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -219.121956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.197821 (E_RNA)
where:
Base-Base interactions energy: -143.923
where: short stacking energy: -59.118
Base-Backbone interact. energy: -0.970
local terms energy: -74.304099
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -12.279
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -14.240
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: 6
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -211.234250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.234250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.142410 (E_RNA)
where:
Base-Base interactions energy: -140.308
where: short stacking energy: -57.103
Base-Backbone interact. energy: -0.134
local terms energy: -71.700451
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -16.065
flat angles C4'-P-C4' energy: -10.057
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -18.097
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -208.974369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.974369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.132745 (E_RNA)
where:
Base-Base interactions energy: -135.398
where: short stacking energy: -52.715
Base-Backbone interact. energy: -0.455
local terms energy: -73.279439
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -10.290
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: 5, replica: 4
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -187.547100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.547100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.205424 (E_RNA)
where:
Base-Base interactions energy: -131.207
where: short stacking energy: -56.634
Base-Backbone interact. energy: -0.202
local terms energy: -58.734111
where:
bonds (distance) C4'-P energy: -13.494
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -11.543
flat angles P-C4'-P energy: -8.447
tors. eta vs tors. theta energy: -12.108
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -164.975574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.975574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.497837 (E_RNA)
where:
Base-Base interactions energy: -107.455
where: short stacking energy: -36.820
Base-Backbone interact. energy: 1.157
local terms energy: -62.123064
where:
bonds (distance) C4'-P energy: -13.759
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -12.552
flat angles P-C4'-P energy: -6.888
tors. eta vs tors. theta energy: -11.410
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -144.111640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.111640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.068664 (E_RNA)
where:
Base-Base interactions energy: -104.413
where: short stacking energy: -38.206
Base-Backbone interact. energy: 5.037
local terms energy: -46.692968
where:
bonds (distance) C4'-P energy: -10.090
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -5.727
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -4.353
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -112.924329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.924329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.117292 (E_RNA)
where:
Base-Base interactions energy: -81.144
where: short stacking energy: -37.921
Base-Backbone interact. energy: 3.892
local terms energy: -44.865631
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -8.525
flat angles P-C4'-P energy: -7.784
tors. eta vs tors. theta energy: -6.215
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -267.672175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.672175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.094152 (E_RNA)
where:
Base-Base interactions energy: -177.518
where: short stacking energy: -85.285
Base-Backbone interact. energy: -0.000
local terms energy: -90.575727
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -12.621
flat angles C4'-P-C4' energy: -18.620
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -27.443
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -223.053746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.053746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.194557 (E_RNA)
where:
Base-Base interactions energy: -145.666
where: short stacking energy: -63.032
Base-Backbone interact. energy: 0.432
local terms energy: -77.960088
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -18.050
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -13.997
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -211.271844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.271844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.742741 (E_RNA)
where:
Base-Base interactions energy: -136.648
where: short stacking energy: -55.464
Base-Backbone interact. energy: -0.204
local terms energy: -76.441179
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -14.608
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -196.282007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.282007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.849504 (E_RNA)
where:
Base-Base interactions energy: -125.554
where: short stacking energy: -50.125
Base-Backbone interact. energy: -0.095
local terms energy: -72.199971
where:
bonds (distance) C4'-P energy: -12.742
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -4.888
tors. eta vs tors. theta energy: -16.532
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -179.225474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.019663 (E_RNA)
where:
Base-Base interactions energy: -119.486
where: short stacking energy: -46.404
Base-Backbone interact. energy: -0.656
local terms energy: -63.646880
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -11.117
flat angles P-C4'-P energy: -7.257
tors. eta vs tors. theta energy: -14.699
Dist. restrs. and SS energy: 3.794 (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: 2
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -158.061122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.387885 (E_RNA)
where:
Base-Base interactions energy: -105.236
where: short stacking energy: -46.709
Base-Backbone interact. energy: -0.613
local terms energy: -58.951507
where:
bonds (distance) C4'-P energy: -13.366
bonds (distance) P-C4' energy: -16.232
flat angles C4'-P-C4' energy: -10.793
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -8.239
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -138.352995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.352995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.371610 (E_RNA)
where:
Base-Base interactions energy: -90.606
where: short stacking energy: -35.114
Base-Backbone interact. energy: -0.154
local terms energy: -53.611836
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -11.320
flat angles P-C4'-P energy: -5.125
tors. eta vs tors. theta energy: -6.021
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -144.341388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.341388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.555894 (E_RNA)
where:
Base-Base interactions energy: -86.225
where: short stacking energy: -26.692
Base-Backbone interact. energy: -0.803
local terms energy: -60.528532
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -8.221
tors. eta vs tors. theta energy: -4.607
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -286.189640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.189640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.412229 (E_RNA)
where:
Base-Base interactions energy: -190.546
where: short stacking energy: -90.808
Base-Backbone interact. energy: -0.001
local terms energy: -95.865242
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -13.112
flat angles C4'-P-C4' energy: -20.871
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -29.051
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: 7
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -226.751264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.751264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.147758 (E_RNA)
where:
Base-Base interactions energy: -152.991
where: short stacking energy: -58.497
Base-Backbone interact. energy: -0.419
local terms energy: -73.738222
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -9.185
tors. eta vs tors. theta energy: -15.001
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -214.288457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.561485 (E_RNA)
where:
Base-Base interactions energy: -148.694
where: short stacking energy: -66.136
Base-Backbone interact. energy: 0.119
local terms energy: -67.194770
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -12.914
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -204.575068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.575068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.535178 (E_RNA)
where:
Base-Base interactions energy: -139.971
where: short stacking energy: -60.400
Base-Backbone interact. energy: 0.161
local terms energy: -66.725502
where:
bonds (distance) C4'-P energy: -12.984
bonds (distance) P-C4' energy: -15.552
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -5.455
tors. eta vs tors. theta energy: -15.648
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -206.800932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.859664 (E_RNA)
where:
Base-Base interactions energy: -130.027
where: short stacking energy: -52.025
Base-Backbone interact. energy: -0.161
local terms energy: -76.671595
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -12.626
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -17.547
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: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -174.652961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.973696 (E_RNA)
where:
Base-Base interactions energy: -115.034
where: short stacking energy: -40.119
Base-Backbone interact. energy: -0.141
local terms energy: -63.799028
where:
bonds (distance) C4'-P energy: -10.706
bonds (distance) P-C4' energy: -10.794
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -13.316
Dist. restrs. and SS energy: 4.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -178.085179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.085179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.732989 (E_RNA)
where:
Base-Base interactions energy: -116.417
where: short stacking energy: -40.067
Base-Backbone interact. energy: -0.745
local terms energy: -62.338797
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -14.453
flat angles C4'-P-C4' energy: -6.673
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -10.650
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -133.763777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.763777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.731925 (E_RNA)
where:
Base-Base interactions energy: -81.228
where: short stacking energy: -24.869
Base-Backbone interact. energy: -0.584
local terms energy: -55.918978
where:
bonds (distance) C4'-P energy: -14.066
bonds (distance) P-C4' energy: -10.419
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -8.096
tors. eta vs tors. theta energy: -9.458
Dist. restrs. and SS energy: 3.968 (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: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -280.286523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.286523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.486447 (E_RNA)
where:
Base-Base interactions energy: -183.341
where: short stacking energy: -87.209
Base-Backbone interact. energy: -0.000
local terms energy: -97.145221
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -26.528
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: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -223.551929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.551929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.666957 (E_RNA)
where:
Base-Base interactions energy: -144.954
where: short stacking energy: -62.075
Base-Backbone interact. energy: -0.316
local terms energy: -78.397548
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -19.052
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: 3, replica: 5
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -219.304241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.701578 (E_RNA)
where:
Base-Base interactions energy: -147.744
where: short stacking energy: -56.794
Base-Backbone interact. energy: -0.090
local terms energy: -77.605653
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -11.897
tors. eta vs tors. theta energy: -17.550
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.738 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -202.923363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.133790 (E_RNA)
where:
Base-Base interactions energy: -132.108
where: short stacking energy: -51.357
Base-Backbone interact. energy: -0.221
local terms energy: -70.804913
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -11.928
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -13.595
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: 400
Temperature: 1.157143
Total energy: -207.525823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.525823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.811579 (E_RNA)
where:
Base-Base interactions energy: -131.750
where: short stacking energy: -55.801
Base-Backbone interact. energy: -0.171
local terms energy: -76.890255
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -12.980
flat angles C4'-P-C4' energy: -18.428
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -16.986
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -157.775688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.775688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.410994 (E_RNA)
where:
Base-Base interactions energy: -101.960
where: short stacking energy: -40.565
Base-Backbone interact. energy: -0.128
local terms energy: -60.322543
where:
bonds (distance) C4'-P energy: -12.546
bonds (distance) P-C4' energy: -9.480
flat angles C4'-P-C4' energy: -14.856
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -10.039
Dist. restrs. and SS energy: 4.635 (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: 400
Temperature: 1.285714
Total energy: -177.476499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.476499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.823282 (E_RNA)
where:
Base-Base interactions energy: -117.677
where: short stacking energy: -37.808
Base-Backbone interact. energy: -0.190
local terms energy: -60.022013
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -11.826
flat angles P-C4'-P energy: -7.268
tors. eta vs tors. theta energy: -11.332
Dist. restrs. and SS energy: 0.347 (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: 1
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -120.016164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.016164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.500548 (E_RNA)
where:
Base-Base interactions energy: -80.765
where: short stacking energy: -33.813
Base-Backbone interact. energy: 0.071
local terms energy: -45.806345
where:
bonds (distance) C4'-P energy: -8.142
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -10.132
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -1.560
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -274.683899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.683899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.722521 (E_RNA)
where:
Base-Base interactions energy: -181.865
where: short stacking energy: -85.114
Base-Backbone interact. energy: -0.000
local terms energy: -93.338759
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -25.591
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -238.682464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.682464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.834334 (E_RNA)
where:
Base-Base interactions energy: -150.085
where: short stacking energy: -62.191
Base-Backbone interact. energy: -0.218
local terms energy: -88.530961
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -20.102
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: 5
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -215.352294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.352294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.546522 (E_RNA)
where:
Base-Base interactions energy: -148.357
where: short stacking energy: -57.687
Base-Backbone interact. energy: -0.371
local terms energy: -68.993669
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -19.473
flat angles C4'-P-C4' energy: -12.145
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -13.291
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -219.615751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.615751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.205094 (E_RNA)
where:
Base-Base interactions energy: -149.111
where: short stacking energy: -67.221
Base-Backbone interact. energy: -0.046
local terms energy: -71.047898
where:
bonds (distance) C4'-P energy: -9.106
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -17.095
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -188.870721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.371898 (E_RNA)
where:
Base-Base interactions energy: -117.370
where: short stacking energy: -35.792
Base-Backbone interact. energy: -0.196
local terms energy: -72.319230
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -13.943
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -168.416848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.617707 (E_RNA)
where:
Base-Base interactions energy: -110.599
where: short stacking energy: -43.999
Base-Backbone interact. energy: -0.160
local terms energy: -64.474657
where:
bonds (distance) C4'-P energy: -11.807
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -16.822
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -10.929
Dist. restrs. and SS energy: 5.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -135.734205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.734205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.205951 (E_RNA)
where:
Base-Base interactions energy: -89.903
where: short stacking energy: -33.795
Base-Backbone interact. energy: -0.713
local terms energy: -49.061873
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -11.856
flat angles C4'-P-C4' energy: -10.201
flat angles P-C4'-P energy: -1.685
tors. eta vs tors. theta energy: -10.368
Dist. restrs. and SS energy: 3.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -110.948026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.948026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.224914 (E_RNA)
where:
Base-Base interactions energy: -87.337
where: short stacking energy: -32.185
Base-Backbone interact. energy: -0.243
local terms energy: -26.644475
where:
bonds (distance) C4'-P energy: -6.569
bonds (distance) P-C4' energy: -3.134
flat angles C4'-P-C4' energy: -7.570
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: 1.111
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -272.345080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.346272 (E_RNA)
where:
Base-Base interactions energy: -186.774
where: short stacking energy: -90.207
Base-Backbone interact. energy: -0.001
local terms energy: -85.963621
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -29.492
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -239.186723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.186723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.439653 (E_RNA)
where:
Base-Base interactions energy: -160.007
where: short stacking energy: -63.553
Base-Backbone interact. energy: -0.132
local terms energy: -79.299874
where:
bonds (distance) C4'-P energy: -11.199
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -18.467
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: 6
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -226.702587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.702587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.746588 (E_RNA)
where:
Base-Base interactions energy: -147.579
where: short stacking energy: -65.402
Base-Backbone interact. energy: -0.073
local terms energy: -79.094534
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -220.096525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.096525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.545566 (E_RNA)
where:
Base-Base interactions energy: -148.913
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.447
local terms energy: -72.446704
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -8.819
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -19.183
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -171.828347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.828347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.493923 (E_RNA)
where:
Base-Base interactions energy: -113.935
where: short stacking energy: -51.428
Base-Backbone interact. energy: 0.037
local terms energy: -62.628350
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -13.155
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: -9.642
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -188.885180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.885180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.532963 (E_RNA)
where:
Base-Base interactions energy: -122.703
where: short stacking energy: -47.558
Base-Backbone interact. energy: -0.310
local terms energy: -67.520671
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -10.881
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -12.922
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -139.283699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.994769 (E_RNA)
where:
Base-Base interactions energy: -90.011
where: short stacking energy: -23.269
Base-Backbone interact. energy: -0.227
local terms energy: -54.757287
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -15.270
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -6.688
tors. eta vs tors. theta energy: -3.159
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -99.655860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.655860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.380810 (E_RNA)
where:
Base-Base interactions energy: -71.275
where: short stacking energy: -22.015
Base-Backbone interact. energy: 0.158
local terms energy: -33.264529
where:
bonds (distance) C4'-P energy: -12.854
bonds (distance) P-C4' energy: -7.123
flat angles C4'-P-C4' energy: -10.285
flat angles P-C4'-P energy: -7.878
tors. eta vs tors. theta energy: 4.875
Dist. restrs. and SS energy: 4.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -273.266183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.266183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.340904 (E_RNA)
where:
Base-Base interactions energy: -185.755
where: short stacking energy: -87.859
Base-Backbone interact. energy: -0.000
local terms energy: -88.405328
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -14.196
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -28.197
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -227.970759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.970759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.162438 (E_RNA)
where:
Base-Base interactions energy: -146.348
where: short stacking energy: -61.613
Base-Backbone interact. energy: -0.213
local terms energy: -81.601385
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -18.170
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: 6
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -225.982841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.982841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.199843 (E_RNA)
where:
Base-Base interactions energy: -152.564
where: short stacking energy: -63.904
Base-Backbone interact. energy: -0.016
local terms energy: -73.619291
where:
bonds (distance) C4'-P energy: -15.458
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -13.225
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -16.384
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: 4, replica: 5
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -225.038253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.038253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.794925 (E_RNA)
where:
Base-Base interactions energy: -148.559
where: short stacking energy: -61.481
Base-Backbone interact. energy: -0.473
local terms energy: -76.903810
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -10.203
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -19.277
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -165.052482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.875861 (E_RNA)
where:
Base-Base interactions energy: -121.815
where: short stacking energy: -47.014
Base-Backbone interact. energy: -0.337
local terms energy: -46.723761
where:
bonds (distance) C4'-P energy: -11.657
bonds (distance) P-C4' energy: -11.458
flat angles C4'-P-C4' energy: -7.681
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -9.262
Dist. restrs. and SS energy: 3.823 (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: 8
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -136.932782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.521216 (E_RNA)
where:
Base-Base interactions energy: -94.172
where: short stacking energy: -24.982
Base-Backbone interact. energy: -0.250
local terms energy: -48.964387
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -13.363
flat angles C4'-P-C4' energy: -11.114
flat angles P-C4'-P energy: -4.113
tors. eta vs tors. theta energy: -6.765
Dist. restrs. and SS energy: 4.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -179.035707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.502029 (E_RNA)
where:
Base-Base interactions energy: -120.938
where: short stacking energy: -47.456
Base-Backbone interact. energy: -0.179
local terms energy: -58.956173
where:
bonds (distance) C4'-P energy: -6.113
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -8.347
tors. eta vs tors. theta energy: -13.773
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -103.502713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.052107 (E_RNA)
where:
Base-Base interactions energy: -59.362
where: short stacking energy: -18.224
Base-Backbone interact. energy: -0.162
local terms energy: -51.528742
where:
bonds (distance) C4'-P energy: -10.661
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -9.652
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -5.057
Dist. restrs. and SS energy: 7.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -273.641062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.641062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.648503 (E_RNA)
where:
Base-Base interactions energy: -188.401
where: short stacking energy: -89.290
Base-Backbone interact. energy: -0.001
local terms energy: -85.246532
where:
bonds (distance) C4'-P energy: -10.383
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -16.693
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -26.918
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -231.509849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.188706 (E_RNA)
where:
Base-Base interactions energy: -142.952
where: short stacking energy: -62.029
Base-Backbone interact. energy: -0.265
local terms energy: -88.971825
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -20.250
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -218.363330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.363330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.452705 (E_RNA)
where:
Base-Base interactions energy: -147.020
where: short stacking energy: -63.503
Base-Backbone interact. energy: -0.339
local terms energy: -71.293957
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -6.657
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -14.784
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -202.482381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.482381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.113402 (E_RNA)
where:
Base-Base interactions energy: -138.866
where: short stacking energy: -68.205
Base-Backbone interact. energy: 2.608
local terms energy: -68.068623
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -11.852
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -18.064
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -176.675064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.675064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.515509 (E_RNA)
where:
Base-Base interactions energy: -114.301
where: short stacking energy: -44.949
Base-Backbone interact. energy: -0.483
local terms energy: -62.731552
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -10.348
tors. eta vs tors. theta energy: -10.319
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: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -152.035174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.035174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.107612 (E_RNA)
where:
Base-Base interactions energy: -99.503
where: short stacking energy: -38.287
Base-Backbone interact. energy: -0.429
local terms energy: -58.205219
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -9.537
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -12.395
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -167.400091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.400091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.191770 (E_RNA)
where:
Base-Base interactions energy: -109.111
where: short stacking energy: -41.280
Base-Backbone interact. energy: 1.194
local terms energy: -65.676479
where:
bonds (distance) C4'-P energy: -11.026
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -13.265
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -13.177
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.401 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -113.235834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.235834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.325289 (E_RNA)
where:
Base-Base interactions energy: -67.083
where: short stacking energy: -12.876
Base-Backbone interact. energy: -0.439
local terms energy: -49.948093
where:
bonds (distance) C4'-P energy: -12.104
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -10.569
flat angles P-C4'-P energy: -6.223
tors. eta vs tors. theta energy: -1.348
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -274.268909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.348190 (E_RNA)
where:
Base-Base interactions energy: -180.774
where: short stacking energy: -85.634
Base-Backbone interact. energy: -0.002
local terms energy: -93.571582
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -21.145
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -25.434
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: 405
Temperature: 0.964286
Total energy: -230.237623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.237623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.392108 (E_RNA)
where:
Base-Base interactions energy: -149.317
where: short stacking energy: -62.847
Base-Backbone interact. energy: -0.336
local terms energy: -80.738978
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -15.198
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: 5
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -222.426983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.426983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.659673 (E_RNA)
where:
Base-Base interactions energy: -148.599
where: short stacking energy: -56.096
Base-Backbone interact. energy: -0.337
local terms energy: -74.475866
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -15.465
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -208.568553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.568553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.790901 (E_RNA)
where:
Base-Base interactions energy: -139.244
where: short stacking energy: -57.865
Base-Backbone interact. energy: 0.633
local terms energy: -70.179984
where:
bonds (distance) C4'-P energy: -9.495
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -14.585
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: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -175.938487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.938487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.575576 (E_RNA)
where:
Base-Base interactions energy: -121.409
where: short stacking energy: -49.826
Base-Backbone interact. energy: -0.222
local terms energy: -56.320717
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -12.075
flat angles C4'-P-C4' energy: -13.021
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -7.817
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -185.714294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.714294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.774003 (E_RNA)
where:
Base-Base interactions energy: -125.723
where: short stacking energy: -58.799
Base-Backbone interact. energy: -0.282
local terms energy: -64.009334
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -12.202
flat angles P-C4'-P energy: -7.118
tors. eta vs tors. theta energy: -15.536
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -145.849845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.279875 (E_RNA)
where:
Base-Base interactions energy: -99.347
where: short stacking energy: -39.507
Base-Backbone interact. energy: -0.544
local terms energy: -54.049731
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -11.874
flat angles P-C4'-P energy: -4.401
tors. eta vs tors. theta energy: -10.545
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.661 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -97.948400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.948400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.139537 (E_RNA)
where:
Base-Base interactions energy: -68.976
where: short stacking energy: -28.661
Base-Backbone interact. energy: -0.508
local terms energy: -40.463839
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -1.285
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -0.549
Dist. restrs. and SS energy: 10.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -271.435385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.686937 (E_RNA)
where:
Base-Base interactions energy: -185.151
where: short stacking energy: -87.536
Base-Backbone interact. energy: -0.000
local terms energy: -86.545854
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -13.269
flat angles C4'-P-C4' energy: -19.375
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -26.221
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -225.950730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.950730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.127186 (E_RNA)
where:
Base-Base interactions energy: -149.359
where: short stacking energy: -62.144
Base-Backbone interact. energy: -0.550
local terms energy: -76.566986
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -16.929
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -215.550567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.550567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.145874 (E_RNA)
where:
Base-Base interactions energy: -143.116
where: short stacking energy: -55.571
Base-Backbone interact. energy: -0.459
local terms energy: -74.843285
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -11.976
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -15.018
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -202.925540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.128710 (E_RNA)
where:
Base-Base interactions energy: -131.466
where: short stacking energy: -54.595
Base-Backbone interact. energy: -0.026
local terms energy: -71.843558
where:
bonds (distance) C4'-P energy: -15.987
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -7.526
tors. eta vs tors. theta energy: -12.086
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -180.973394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.973394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.720964 (E_RNA)
where:
Base-Base interactions energy: -126.789
where: short stacking energy: -45.371
Base-Backbone interact. energy: -0.070
local terms energy: -56.153791
where:
bonds (distance) C4'-P energy: -14.998
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -7.687
flat angles P-C4'-P energy: -6.161
tors. eta vs tors. theta energy: -11.193
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -173.113528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.113528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.699087 (E_RNA)
where:
Base-Base interactions energy: -115.368
where: short stacking energy: -38.829
Base-Backbone interact. energy: -0.642
local terms energy: -57.688437
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -11.920
flat angles P-C4'-P energy: -2.159
tors. eta vs tors. theta energy: -10.555
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: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -127.784964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.784964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.988091 (E_RNA)
where:
Base-Base interactions energy: -78.170
where: short stacking energy: -28.262
Base-Backbone interact. energy: 1.164
local terms energy: -58.380641
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -13.047
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -6.288
tors. eta vs tors. theta energy: -3.447
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -124.984553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.984553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.353214 (E_RNA)
where:
Base-Base interactions energy: -90.666
where: short stacking energy: -32.943
Base-Backbone interact. energy: 0.381
local terms energy: -41.068119
where:
bonds (distance) C4'-P energy: -14.452
bonds (distance) P-C4' energy: -7.451
flat angles C4'-P-C4' energy: -8.649
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -0.034
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -280.774585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.774585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.865313 (E_RNA)
where:
Base-Base interactions energy: -186.101
where: short stacking energy: -88.018
Base-Backbone interact. energy: -0.000
local terms energy: -94.764177
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -27.295
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: 2, replica: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -230.054068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.054068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.054068 (E_RNA)
where:
Base-Base interactions energy: -153.235
where: short stacking energy: -65.757
Base-Backbone interact. energy: -0.523
local terms energy: -76.295430
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -19.875
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: 5
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -214.720450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.720450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.226019 (E_RNA)
where:
Base-Base interactions energy: -137.362
where: short stacking energy: -58.239
Base-Backbone interact. energy: -0.740
local terms energy: -77.558711
where:
bonds (distance) C4'-P energy: -13.895
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -20.700
flat angles P-C4'-P energy: -9.285
tors. eta vs tors. theta energy: -18.000
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -193.403787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.612147 (E_RNA)
where:
Base-Base interactions energy: -130.074
where: short stacking energy: -53.578
Base-Backbone interact. energy: -0.292
local terms energy: -64.526244
where:
bonds (distance) C4'-P energy: -14.154
bonds (distance) P-C4' energy: -12.917
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -11.030
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -200.891482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.054785 (E_RNA)
where:
Base-Base interactions energy: -131.219
where: short stacking energy: -52.907
Base-Backbone interact. energy: -0.087
local terms energy: -70.004894
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -12.913
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -155.974104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.360293 (E_RNA)
where:
Base-Base interactions energy: -102.196
where: short stacking energy: -31.167
Base-Backbone interact. energy: -0.461
local terms energy: -55.602713
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -14.117
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -6.874
tors. eta vs tors. theta energy: -6.117
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -115.837529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.073271 (E_RNA)
where:
Base-Base interactions energy: -72.722
where: short stacking energy: -26.858
Base-Backbone interact. energy: -0.025
local terms energy: -49.555732
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -10.546
flat angles C4'-P-C4' energy: -11.397
flat angles P-C4'-P energy: -8.369
tors. eta vs tors. theta energy: -0.147
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -128.576479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.576479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.978440 (E_RNA)
where:
Base-Base interactions energy: -82.574
where: short stacking energy: -42.084
Base-Backbone interact. energy: -0.296
local terms energy: -55.326437
where:
bonds (distance) C4'-P energy: -11.454
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -3.881
tors. eta vs tors. theta energy: -3.211
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -281.063255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.063255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.158432 (E_RNA)
where:
Base-Base interactions energy: -181.183
where: short stacking energy: -87.561
Base-Backbone interact. energy: -0.000
local terms energy: -99.975241
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -18.058
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -28.006
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -231.814582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.240056 (E_RNA)
where:
Base-Base interactions energy: -155.217
where: short stacking energy: -65.824
Base-Backbone interact. energy: -0.159
local terms energy: -77.000123
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: -18.055
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -207.297174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.551180 (E_RNA)
where:
Base-Base interactions energy: -132.825
where: short stacking energy: -49.832
Base-Backbone interact. energy: 0.196
local terms energy: -76.534966
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -16.205
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -14.509
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -189.393632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.106699 (E_RNA)
where:
Base-Base interactions energy: -132.293
where: short stacking energy: -53.971
Base-Backbone interact. energy: -0.176
local terms energy: -58.496040
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -11.112
flat angles P-C4'-P energy: -5.967
tors. eta vs tors. theta energy: -11.471
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -195.945132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.945132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.280248 (E_RNA)
where:
Base-Base interactions energy: -129.421
where: short stacking energy: -46.987
Base-Backbone interact. energy: -0.086
local terms energy: -66.772528
where:
bonds (distance) C4'-P energy: -12.818
bonds (distance) P-C4' energy: -13.131
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -13.545
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: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -170.600811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.600811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.765545 (E_RNA)
where:
Base-Base interactions energy: -116.581
where: short stacking energy: -36.362
Base-Backbone interact. energy: -0.307
local terms energy: -56.702161
where:
bonds (distance) C4'-P energy: -13.524
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -10.440
flat angles P-C4'-P energy: -7.250
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -114.895166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.558562 (E_RNA)
where:
Base-Base interactions energy: -70.667
where: short stacking energy: -29.093
Base-Backbone interact. energy: -0.212
local terms energy: -53.680962
where:
bonds (distance) C4'-P energy: -9.750
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -10.336
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -4.230
Dist. restrs. and SS energy: 8.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -125.312511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.312511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.677484 (E_RNA)
where:
Base-Base interactions energy: -81.403
where: short stacking energy: -38.019
Base-Backbone interact. energy: -0.340
local terms energy: -54.935004
where:
bonds (distance) C4'-P energy: -9.455
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -11.953
flat angles P-C4'-P energy: -9.204
tors. eta vs tors. theta energy: -10.826
Dist. restrs. and SS energy: 11.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -270.733755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.733755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.018548 (E_RNA)
where:
Base-Base interactions energy: -182.203
where: short stacking energy: -84.234
Base-Backbone interact. energy: -0.001
local terms energy: -88.814850
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -11.971
tors. eta vs tors. theta energy: -27.773
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -203.706198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.877046 (E_RNA)
where:
Base-Base interactions energy: -132.064
where: short stacking energy: -45.979
Base-Backbone interact. energy: -0.189
local terms energy: -72.142970
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -13.693
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -11.561
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -224.264806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.264806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.476402 (E_RNA)
where:
Base-Base interactions energy: -141.284
where: short stacking energy: -57.240
Base-Backbone interact. energy: -0.195
local terms energy: -82.997788
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -18.537
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -197.972936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.748618 (E_RNA)
where:
Base-Base interactions energy: -127.972
where: short stacking energy: -48.726
Base-Backbone interact. energy: -0.107
local terms energy: -70.669579
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -200.260851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.260851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.162697 (E_RNA)
where:
Base-Base interactions energy: -133.636
where: short stacking energy: -57.059
Base-Backbone interact. energy: -0.161
local terms energy: -67.682646
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -14.747
flat angles P-C4'-P energy: -7.058
tors. eta vs tors. theta energy: -16.730
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -168.246710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.246710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.974696 (E_RNA)
where:
Base-Base interactions energy: -111.446
where: short stacking energy: -40.991
Base-Backbone interact. energy: 1.172
local terms energy: -61.499107
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -13.288
flat angles C4'-P-C4' energy: -12.090
flat angles P-C4'-P energy: -9.103
tors. eta vs tors. theta energy: -11.801
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -122.288099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.441548 (E_RNA)
where:
Base-Base interactions energy: -85.509
where: short stacking energy: -32.739
Base-Backbone interact. energy: 4.338
local terms energy: -46.270531
where:
bonds (distance) C4'-P energy: -7.664
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: 2.896
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -148.124773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.124773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.869219 (E_RNA)
where:
Base-Base interactions energy: -97.522
where: short stacking energy: -40.225
Base-Backbone interact. energy: -0.319
local terms energy: -57.027697
where:
bonds (distance) C4'-P energy: -13.461
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -14.112
flat angles P-C4'-P energy: -4.574
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -268.923773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.923773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.974642 (E_RNA)
where:
Base-Base interactions energy: -180.393
where: short stacking energy: -77.599
Base-Backbone interact. energy: -0.001
local terms energy: -88.580982
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -13.164
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -25.735
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: 410
Temperature: 0.964286
Total energy: -201.894862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.894862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.142523 (E_RNA)
where:
Base-Base interactions energy: -138.274
where: short stacking energy: -52.640
Base-Backbone interact. energy: -0.199
local terms energy: -63.669144
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -15.991
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: -8.950
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -221.318275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.318275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.487977 (E_RNA)
where:
Base-Base interactions energy: -143.697
where: short stacking energy: -58.392
Base-Backbone interact. energy: 0.549
local terms energy: -78.430509
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -18.419
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -16.387
Dist. restrs. and SS energy: 0.170 (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: 6
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -206.114315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.539346 (E_RNA)
where:
Base-Base interactions energy: -144.424
where: short stacking energy: -60.445
Base-Backbone interact. energy: -0.055
local terms energy: -62.489050
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -10.822
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: -13.412
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -197.447474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.319055 (E_RNA)
where:
Base-Base interactions energy: -132.028
where: short stacking energy: -53.509
Base-Backbone interact. energy: -0.133
local terms energy: -68.726999
where:
bonds (distance) C4'-P energy: -11.425
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -7.805
tors. eta vs tors. theta energy: -17.152
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -175.196658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.712226 (E_RNA)
where:
Base-Base interactions energy: -107.593
where: short stacking energy: -39.947
Base-Backbone interact. energy: -0.707
local terms energy: -67.412967
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -11.096
tors. eta vs tors. theta energy: -9.466
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -148.197069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.197069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.249476 (E_RNA)
where:
Base-Base interactions energy: -97.086
where: short stacking energy: -35.431
Base-Backbone interact. energy: 0.177
local terms energy: -56.357929
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -12.380
flat angles C4'-P-C4' energy: -12.759
flat angles P-C4'-P energy: -8.850
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -143.021351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.021351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.609166 (E_RNA)
where:
Base-Base interactions energy: -89.764
where: short stacking energy: -29.159
Base-Backbone interact. energy: -0.757
local terms energy: -55.877820
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -14.479
flat angles C4'-P-C4' energy: -10.397
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -6.501
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -267.332680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.332680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.521971 (E_RNA)
where:
Base-Base interactions energy: -178.279
where: short stacking energy: -87.487
Base-Backbone interact. energy: -0.001
local terms energy: -89.242006
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -13.726
tors. eta vs tors. theta energy: -27.333
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -235.224543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.492303 (E_RNA)
where:
Base-Base interactions energy: -151.780
where: short stacking energy: -66.351
Base-Backbone interact. energy: -0.239
local terms energy: -83.472772
where:
bonds (distance) C4'-P energy: -15.553
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -16.760
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -16.966
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: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -218.050340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.050340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.292432 (E_RNA)
where:
Base-Base interactions energy: -144.833
where: short stacking energy: -52.835
Base-Backbone interact. energy: -0.249
local terms energy: -74.020073
where:
bonds (distance) C4'-P energy: -12.924
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -13.494
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -203.506379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.708777 (E_RNA)
where:
Base-Base interactions energy: -132.952
where: short stacking energy: -56.213
Base-Backbone interact. energy: 0.708
local terms energy: -71.464676
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -16.274
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: 411
Temperature: 1.157143
Total energy: -181.079781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.079781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.451014 (E_RNA)
where:
Base-Base interactions energy: -118.281
where: short stacking energy: -45.458
Base-Backbone interact. energy: -0.045
local terms energy: -63.125660
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -10.804
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -10.197
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: 6, replica: 2
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -179.573441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.060887 (E_RNA)
where:
Base-Base interactions energy: -121.650
where: short stacking energy: -45.526
Base-Backbone interact. energy: -0.819
local terms energy: -59.592225
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -14.116
flat angles C4'-P-C4' energy: -14.553
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -10.404
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -151.394511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.394511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.204987 (E_RNA)
where:
Base-Base interactions energy: -104.352
where: short stacking energy: -37.064
Base-Backbone interact. energy: -0.234
local terms energy: -52.146103
where:
bonds (distance) C4'-P energy: -12.287
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -0.443
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -143.304166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.304166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.727917 (E_RNA)
where:
Base-Base interactions energy: -92.773
where: short stacking energy: -32.988
Base-Backbone interact. energy: -0.367
local terms energy: -52.587772
where:
bonds (distance) C4'-P energy: -11.988
bonds (distance) P-C4' energy: -11.654
flat angles C4'-P-C4' energy: -9.575
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -5.732
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -272.603995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.603995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.779441 (E_RNA)
where:
Base-Base interactions energy: -182.553
where: short stacking energy: -89.563
Base-Backbone interact. energy: -0.001
local terms energy: -90.225601
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -15.411
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -27.587
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: 7
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -233.234457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.677112 (E_RNA)
where:
Base-Base interactions energy: -158.461
where: short stacking energy: -66.075
Base-Backbone interact. energy: 0.803
local terms energy: -76.018644
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -17.611
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -19.143
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: 3, replica: 6
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -219.685940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.685940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.170158 (E_RNA)
where:
Base-Base interactions energy: -145.954
where: short stacking energy: -64.758
Base-Backbone interact. energy: -0.010
local terms energy: -74.205392
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -14.575
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -11.332
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: 4, replica: 5
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -211.007912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.007912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.668177 (E_RNA)
where:
Base-Base interactions energy: -135.191
where: short stacking energy: -49.665
Base-Backbone interact. energy: -0.362
local terms energy: -77.011029
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -12.948
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -193.324995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.324995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.607130 (E_RNA)
where:
Base-Base interactions energy: -132.147
where: short stacking energy: -52.846
Base-Backbone interact. energy: -0.347
local terms energy: -61.112334
where:
bonds (distance) C4'-P energy: -15.180
bonds (distance) P-C4' energy: -13.357
flat angles C4'-P-C4' energy: -14.249
flat angles P-C4'-P energy: -8.052
tors. eta vs tors. theta energy: -10.272
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: 2
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -172.339820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.339820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.763907 (E_RNA)
where:
Base-Base interactions energy: -114.892
where: short stacking energy: -50.018
Base-Backbone interact. energy: -0.564
local terms energy: -59.060761
where:
bonds (distance) C4'-P energy: -12.149
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -9.256
tors. eta vs tors. theta energy: -10.419
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -177.698857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.698857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.140879 (E_RNA)
where:
Base-Base interactions energy: -116.511
where: short stacking energy: -47.652
Base-Backbone interact. energy: -0.485
local terms energy: -64.614889
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -13.717
flat angles P-C4'-P energy: -9.498
tors. eta vs tors. theta energy: -13.815
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -150.263523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.263523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.372721 (E_RNA)
where:
Base-Base interactions energy: -109.416
where: short stacking energy: -48.321
Base-Backbone interact. energy: 0.032
local terms energy: -43.573875
where:
bonds (distance) C4'-P energy: -8.196
bonds (distance) P-C4' energy: -6.659
flat angles C4'-P-C4' energy: -8.998
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -9.422
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -268.179284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.179284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.208092 (E_RNA)
where:
Base-Base interactions energy: -178.252
where: short stacking energy: -88.007
Base-Backbone interact. energy: -0.035
local terms energy: -89.920752
where:
bonds (distance) C4'-P energy: -17.969
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -235.778438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.778438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.375174 (E_RNA)
where:
Base-Base interactions energy: -150.785
where: short stacking energy: -60.684
Base-Backbone interact. energy: -0.549
local terms energy: -85.041421
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -19.205
flat angles C4'-P-C4' energy: -20.515
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -15.046
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -221.943622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.056559 (E_RNA)
where:
Base-Base interactions energy: -145.262
where: short stacking energy: -53.153
Base-Backbone interact. energy: -0.199
local terms energy: -76.595968
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -16.517
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: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -212.445804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.445804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.101432 (E_RNA)
where:
Base-Base interactions energy: -145.362
where: short stacking energy: -54.442
Base-Backbone interact. energy: -0.310
local terms energy: -67.571608
where:
bonds (distance) C4'-P energy: -10.721
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -14.609
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -14.573
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -192.479824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.479824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.656218 (E_RNA)
where:
Base-Base interactions energy: -130.247
where: short stacking energy: -55.898
Base-Backbone interact. energy: 0.621
local terms energy: -63.030719
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -9.786
flat angles P-C4'-P energy: -7.648
tors. eta vs tors. theta energy: -13.410
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: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -170.175598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.395367 (E_RNA)
where:
Base-Base interactions energy: -114.583
where: short stacking energy: -43.005
Base-Backbone interact. energy: -0.262
local terms energy: -55.550414
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -10.894
flat angles C4'-P-C4' energy: -9.892
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -13.075
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: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -137.911819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.911819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.176675 (E_RNA)
where:
Base-Base interactions energy: -82.465
where: short stacking energy: -33.587
Base-Backbone interact. energy: -0.342
local terms energy: -58.369779
where:
bonds (distance) C4'-P energy: -14.361
bonds (distance) P-C4' energy: -16.396
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -5.147
tors. eta vs tors. theta energy: -8.751
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: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -125.271005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.245623 (E_RNA)
where:
Base-Base interactions energy: -84.594
where: short stacking energy: -33.621
Base-Backbone interact. energy: 0.814
local terms energy: -48.465739
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -13.886
flat angles C4'-P-C4' energy: -11.607
flat angles P-C4'-P energy: -2.775
tors. eta vs tors. theta energy: -5.476
Dist. restrs. and SS energy: 6.975 (S_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: 414
Temperature: 0.900000
Total energy: -271.045744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.045744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.231574 (E_RNA)
where:
Base-Base interactions energy: -178.487
where: short stacking energy: -86.114
Base-Backbone interact. energy: -0.000
local terms energy: -92.744199
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -24.716
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: 7
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -229.925066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.925066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.224496 (E_RNA)
where:
Base-Base interactions energy: -142.513
where: short stacking energy: -58.922
Base-Backbone interact. energy: -0.297
local terms energy: -87.415043
where:
bonds (distance) C4'-P energy: -18.310
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -17.017
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -16.751
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: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -224.450500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.507878 (E_RNA)
where:
Base-Base interactions energy: -153.665
where: short stacking energy: -62.934
Base-Backbone interact. energy: -0.179
local terms energy: -71.514437
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -11.830
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -15.579
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -205.934489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.313100 (E_RNA)
where:
Base-Base interactions energy: -137.713
where: short stacking energy: -52.301
Base-Backbone interact. energy: 0.669
local terms energy: -69.268578
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -12.206
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -15.237
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: 4
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -186.771568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.633082 (E_RNA)
where:
Base-Base interactions energy: -135.415
where: short stacking energy: -52.613
Base-Backbone interact. energy: -0.274
local terms energy: -51.944280
where:
bonds (distance) C4'-P energy: -6.365
bonds (distance) P-C4' energy: -12.895
flat angles C4'-P-C4' energy: -9.959
flat angles P-C4'-P energy: -5.290
tors. eta vs tors. theta energy: -17.436
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: 2
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -171.129480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.129480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.370059 (E_RNA)
where:
Base-Base interactions energy: -112.221
where: short stacking energy: -37.880
Base-Backbone interact. energy: -0.461
local terms energy: -60.783778
where:
bonds (distance) C4'-P energy: -11.612
bonds (distance) P-C4' energy: -13.445
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -116.526553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.526553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.741511 (E_RNA)
where:
Base-Base interactions energy: -66.933
where: short stacking energy: -21.193
Base-Backbone interact. energy: -0.294
local terms energy: -57.212946
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -7.180
tors. eta vs tors. theta energy: -3.847
Dist. restrs. and SS energy: 7.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -111.360518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.360518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.268705 (E_RNA)
where:
Base-Base interactions energy: -64.802
where: short stacking energy: -35.169
Base-Backbone interact. energy: 3.694
local terms energy: -63.160691
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -16.598
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -8.552
Dist. restrs. and SS energy: 12.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -274.928622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.023615 (E_RNA)
where:
Base-Base interactions energy: -182.182
where: short stacking energy: -86.271
Base-Backbone interact. energy: -0.003
local terms energy: -92.838842
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -26.044
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: 5
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -244.171513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.171513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.894558 (E_RNA)
where:
Base-Base interactions energy: -163.022
where: short stacking energy: -77.013
Base-Backbone interact. energy: -0.421
local terms energy: -82.124727
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -19.484
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -21.158
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -230.231563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.231563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.288785 (E_RNA)
where:
Base-Base interactions energy: -150.805
where: short stacking energy: -65.864
Base-Backbone interact. energy: -0.371
local terms energy: -79.859963
where:
bonds (distance) C4'-P energy: -13.721
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -19.343
flat angles P-C4'-P energy: -11.750
tors. eta vs tors. theta energy: -17.363
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -193.253027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.901917 (E_RNA)
where:
Base-Base interactions energy: -124.541
where: short stacking energy: -60.176
Base-Backbone interact. energy: -0.153
local terms energy: -69.207607
where:
bonds (distance) C4'-P energy: -11.769
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -15.991
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -193.963653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.963653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.394198 (E_RNA)
where:
Base-Base interactions energy: -135.157
where: short stacking energy: -51.760
Base-Backbone interact. energy: -0.205
local terms energy: -59.031624
where:
bonds (distance) C4'-P energy: -9.068
bonds (distance) P-C4' energy: -13.898
flat angles C4'-P-C4' energy: -14.650
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -11.894
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -174.006062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.006062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.791784 (E_RNA)
where:
Base-Base interactions energy: -112.211
where: short stacking energy: -38.952
Base-Backbone interact. energy: -0.494
local terms energy: -65.087613
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -12.666
flat angles C4'-P-C4' energy: -13.574
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -16.206
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: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -107.856490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.162325 (E_RNA)
where:
Base-Base interactions energy: -71.444
where: short stacking energy: -25.543
Base-Backbone interact. energy: -0.692
local terms energy: -40.269991
where:
bonds (distance) C4'-P energy: -15.011
bonds (distance) P-C4' energy: -11.976
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -5.958
tors. eta vs tors. theta energy: -0.775
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -135.828956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.485828 (E_RNA)
where:
Base-Base interactions energy: -84.285
where: short stacking energy: -39.002
Base-Backbone interact. energy: -0.386
local terms energy: -58.815066
where:
bonds (distance) C4'-P energy: -12.666
bonds (distance) P-C4' energy: -9.729
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -9.710
Dist. restrs. and SS energy: 7.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -274.883051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.063971 (E_RNA)
where:
Base-Base interactions energy: -184.139
where: short stacking energy: -91.229
Base-Backbone interact. energy: -0.005
local terms energy: -90.919087
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -27.035
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -228.987945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.987945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.806516 (E_RNA)
where:
Base-Base interactions energy: -154.043
where: short stacking energy: -69.105
Base-Backbone interact. energy: -0.418
local terms energy: -76.780053
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -18.999
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -207.329440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.329440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.340446 (E_RNA)
where:
Base-Base interactions energy: -148.024
where: short stacking energy: -61.681
Base-Backbone interact. energy: -0.105
local terms energy: -60.211113
where:
bonds (distance) C4'-P energy: -11.404
bonds (distance) P-C4' energy: -13.354
flat angles C4'-P-C4' energy: -13.136
flat angles P-C4'-P energy: -8.455
tors. eta vs tors. theta energy: -13.862
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -213.135176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.135176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.410125 (E_RNA)
where:
Base-Base interactions energy: -140.440
where: short stacking energy: -60.454
Base-Backbone interact. energy: -0.182
local terms energy: -74.139459
where:
bonds (distance) C4'-P energy: -11.432
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -18.117
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -18.494
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -189.029940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.029940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.888411 (E_RNA)
where:
Base-Base interactions energy: -123.606
where: short stacking energy: -44.604
Base-Backbone interact. energy: -0.591
local terms energy: -65.691240
where:
bonds (distance) C4'-P energy: -11.020
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -14.058
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -201.948526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.948526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.333472 (E_RNA)
where:
Base-Base interactions energy: -134.050
where: short stacking energy: -53.388
Base-Backbone interact. energy: -0.147
local terms energy: -68.136226
where:
bonds (distance) C4'-P energy: -10.049
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -12.563
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -145.770228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.770228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.909602 (E_RNA)
where:
Base-Base interactions energy: -100.697
where: short stacking energy: -37.840
Base-Backbone interact. energy: -0.203
local terms energy: -47.009467
where:
bonds (distance) C4'-P energy: -9.210
bonds (distance) P-C4' energy: -12.008
flat angles C4'-P-C4' energy: -9.434
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -5.249
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: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -101.922321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.922321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.411661 (E_RNA)
where:
Base-Base interactions energy: -70.648
where: short stacking energy: -22.471
Base-Backbone interact. energy: 1.633
local terms energy: -38.396461
where:
bonds (distance) C4'-P energy: -9.867
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -8.701
flat angles P-C4'-P energy: -7.917
tors. eta vs tors. theta energy: 4.344
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -274.682668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.682668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.812816 (E_RNA)
where:
Base-Base interactions energy: -182.413
where: short stacking energy: -87.099
Base-Backbone interact. energy: -0.000
local terms energy: -92.399765
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -16.887
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -27.010
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: 417
Temperature: 0.964286
Total energy: -235.745171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.745171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.863888 (E_RNA)
where:
Base-Base interactions energy: -152.541
where: short stacking energy: -65.918
Base-Backbone interact. energy: -0.133
local terms energy: -84.745569
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -17.970
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -208.262612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.262612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.741100 (E_RNA)
where:
Base-Base interactions energy: -134.972
where: short stacking energy: -58.306
Base-Backbone interact. energy: -0.155
local terms energy: -73.614692
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -14.294
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -202.440313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.440313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.681975 (E_RNA)
where:
Base-Base interactions energy: -133.465
where: short stacking energy: -54.851
Base-Backbone interact. energy: -0.523
local terms energy: -68.694328
where:
bonds (distance) C4'-P energy: -18.901
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -5.721
flat angles P-C4'-P energy: -6.476
tors. eta vs tors. theta energy: -18.591
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: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -196.675996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.675996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.747198 (E_RNA)
where:
Base-Base interactions energy: -137.116
where: short stacking energy: -51.003
Base-Backbone interact. energy: -0.252
local terms energy: -59.962587
where:
bonds (distance) C4'-P energy: -12.701
bonds (distance) P-C4' energy: -12.152
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -4.884
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -196.051501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.051501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.588492 (E_RNA)
where:
Base-Base interactions energy: -127.410
where: short stacking energy: -57.274
Base-Backbone interact. energy: -0.144
local terms energy: -70.034956
where:
bonds (distance) C4'-P energy: -12.616
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -7.354
tors. eta vs tors. theta energy: -14.127
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -135.312466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.312466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.191287 (E_RNA)
where:
Base-Base interactions energy: -93.643
where: short stacking energy: -32.481
Base-Backbone interact. energy: -0.218
local terms energy: -45.330673
where:
bonds (distance) C4'-P energy: -6.233
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -13.436
flat angles P-C4'-P energy: -6.183
tors. eta vs tors. theta energy: -6.057
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -108.417352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.417352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.677482 (E_RNA)
where:
Base-Base interactions energy: -69.735
where: short stacking energy: -31.883
Base-Backbone interact. energy: -0.892
local terms energy: -47.050834
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -12.062
flat angles C4'-P-C4' energy: -10.545
flat angles P-C4'-P energy: -6.466
tors. eta vs tors. theta energy: -4.141
Dist. restrs. and SS energy: 9.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -276.013122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.033112 (E_RNA)
where:
Base-Base interactions energy: -181.366
where: short stacking energy: -83.781
Base-Backbone interact. energy: -0.000
local terms energy: -94.667319
where:
bonds (distance) C4'-P energy: -16.730
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -27.674
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: 5
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -225.601730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.827215 (E_RNA)
where:
Base-Base interactions energy: -154.019
where: short stacking energy: -66.794
Base-Backbone interact. energy: -0.351
local terms energy: -73.021231
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -7.904
tors. eta vs tors. theta energy: -20.515
Dist. restrs. and SS energy: 0.225 (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: 2
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -199.657354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.657354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.340010 (E_RNA)
where:
Base-Base interactions energy: -127.498
where: short stacking energy: -46.658
Base-Backbone interact. energy: 0.327
local terms energy: -73.168981
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -20.204
flat angles P-C4'-P energy: -4.594
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -191.035921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.035921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.333820 (E_RNA)
where:
Base-Base interactions energy: -135.727
where: short stacking energy: -51.915
Base-Backbone interact. energy: -0.267
local terms energy: -55.339434
where:
bonds (distance) C4'-P energy: -4.888
bonds (distance) P-C4' energy: -11.607
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -11.116
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: 7
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -199.403169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.403169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.061412 (E_RNA)
where:
Base-Base interactions energy: -126.884
where: short stacking energy: -52.468
Base-Backbone interact. energy: -0.171
local terms energy: -73.377676
where:
bonds (distance) C4'-P energy: -16.278
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -12.789
flat angles P-C4'-P energy: -11.609
tors. eta vs tors. theta energy: -13.195
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -184.358724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.214351 (E_RNA)
where:
Base-Base interactions energy: -122.011
where: short stacking energy: -51.579
Base-Backbone interact. energy: -0.235
local terms energy: -62.968310
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -12.990
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -12.152
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -112.345449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.915853 (E_RNA)
where:
Base-Base interactions energy: -72.397
where: short stacking energy: -23.567
Base-Backbone interact. energy: 0.303
local terms energy: -46.369294
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -8.263
flat angles C4'-P-C4' energy: -9.652
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -2.270
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -155.998252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.998252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.835330 (E_RNA)
where:
Base-Base interactions energy: -87.875
where: short stacking energy: -37.606
Base-Backbone interact. energy: -0.450
local terms energy: -72.510202
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -13.257
flat angles C4'-P-C4' energy: -17.332
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -11.801
Dist. restrs. and SS energy: 4.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -271.466660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.466660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.174424 (E_RNA)
where:
Base-Base interactions energy: -180.160
where: short stacking energy: -85.543
Base-Backbone interact. energy: -0.001
local terms energy: -92.014284
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -26.951
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: 2, replica: 5
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -239.557479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.557479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.183839 (E_RNA)
where:
Base-Base interactions energy: -158.388
where: short stacking energy: -73.520
Base-Backbone interact. energy: -0.325
local terms energy: -82.840493
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -18.930
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -208.334860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.334860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.897174 (E_RNA)
where:
Base-Base interactions energy: -132.670
where: short stacking energy: -53.245
Base-Backbone interact. energy: -0.910
local terms energy: -77.013798
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -13.311
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -220.419148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.419148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.462843 (E_RNA)
where:
Base-Base interactions energy: -143.184
where: short stacking energy: -62.548
Base-Backbone interact. energy: -0.121
local terms energy: -77.158247
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -16.108
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -17.162
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: 5, replica: 4
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -191.757399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.757399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.987249 (E_RNA)
where:
Base-Base interactions energy: -131.866
where: short stacking energy: -46.583
Base-Backbone interact. energy: -0.141
local terms energy: -60.979817
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -13.440
flat angles C4'-P-C4' energy: -14.722
flat angles P-C4'-P energy: -6.112
tors. eta vs tors. theta energy: -8.703
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: 6, replica: 6
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -193.015252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.413329 (E_RNA)
where:
Base-Base interactions energy: -129.694
where: short stacking energy: -56.837
Base-Backbone interact. energy: -0.305
local terms energy: -63.413997
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -11.306
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -128.332156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.056639 (E_RNA)
where:
Base-Base interactions energy: -79.982
where: short stacking energy: -32.983
Base-Backbone interact. energy: -1.094
local terms energy: -56.980698
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -15.014
flat angles C4'-P-C4' energy: -11.909
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -3.838
Dist. restrs. and SS energy: 9.724 (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: 1
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -128.881865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.881865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.206897 (E_RNA)
where:
Base-Base interactions energy: -81.363
where: short stacking energy: -21.536
Base-Backbone interact. energy: -0.771
local terms energy: -50.163805
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -6.765
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -5.607
tors. eta vs tors. theta energy: -3.488
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -276.164793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.164793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.226166 (E_RNA)
where:
Base-Base interactions energy: -183.381
where: short stacking energy: -90.091
Base-Backbone interact. energy: -0.000
local terms energy: -92.844924
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -27.144
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: 5
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -234.965960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.381726 (E_RNA)
where:
Base-Base interactions energy: -155.571
where: short stacking energy: -64.319
Base-Backbone interact. energy: -0.621
local terms energy: -80.189729
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -14.551
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -18.646
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -215.909671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.693266 (E_RNA)
where:
Base-Base interactions energy: -145.163
where: short stacking energy: -56.461
Base-Backbone interact. energy: -0.331
local terms energy: -71.198928
where:
bonds (distance) C4'-P energy: -11.302
bonds (distance) P-C4' energy: -13.739
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -13.851
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: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -203.323970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.323970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.573617 (E_RNA)
where:
Base-Base interactions energy: -134.276
where: short stacking energy: -56.757
Base-Backbone interact. energy: -0.972
local terms energy: -69.326054
where:
bonds (distance) C4'-P energy: -12.859
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -15.175
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -14.407
Dist. restrs. and SS energy: 1.250 (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: 6
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -198.235924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.490904 (E_RNA)
where:
Base-Base interactions energy: -138.041
where: short stacking energy: -58.505
Base-Backbone interact. energy: -0.216
local terms energy: -60.591072
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -8.259
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -12.736
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -195.985104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.217220 (E_RNA)
where:
Base-Base interactions energy: -129.941
where: short stacking energy: -53.053
Base-Backbone interact. energy: -0.216
local terms energy: -67.060284
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -11.171
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -13.267
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -105.073275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.025485 (E_RNA)
where:
Base-Base interactions energy: -62.561
where: short stacking energy: -28.573
Base-Backbone interact. energy: 0.803
local terms energy: -51.267328
where:
bonds (distance) C4'-P energy: -9.893
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -6.771
tors. eta vs tors. theta energy: -3.131
Dist. restrs. and SS energy: 7.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -117.952798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.952798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.007856 (E_RNA)
where:
Base-Base interactions energy: -79.536
where: short stacking energy: -27.717
Base-Backbone interact. energy: 1.890
local terms energy: -49.362489
where:
bonds (distance) C4'-P energy: -10.251
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -9.316
flat angles P-C4'-P energy: -10.281
tors. eta vs tors. theta energy: -3.031
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: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -277.274065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.407944 (E_RNA)
where:
Base-Base interactions energy: -194.057
where: short stacking energy: -96.758
Base-Backbone interact. energy: -0.000
local terms energy: -83.351145
where:
bonds (distance) C4'-P energy: -14.543
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -12.168
flat angles P-C4'-P energy: -11.493
tors. eta vs tors. theta energy: -26.900
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: 7
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -223.295839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.479657 (E_RNA)
where:
Base-Base interactions energy: -140.246
where: short stacking energy: -56.342
Base-Backbone interact. energy: -0.678
local terms energy: -82.556228
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -18.287
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: 3, replica: 5
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -239.394654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.394654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.475146 (E_RNA)
where:
Base-Base interactions energy: -156.923
where: short stacking energy: -75.101
Base-Backbone interact. energy: -0.364
local terms energy: -83.178802
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -23.401
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -201.200833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.200833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.335007 (E_RNA)
where:
Base-Base interactions energy: -134.233
where: short stacking energy: -51.683
Base-Backbone interact. energy: 0.404
local terms energy: -67.506764
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -6.964
tors. eta vs tors. theta energy: -12.834
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: 421
Temperature: 1.157143
Total energy: -194.021329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.040066 (E_RNA)
where:
Base-Base interactions energy: -136.877
where: short stacking energy: -53.831
Base-Backbone interact. energy: 0.944
local terms energy: -58.688986
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -13.222
flat angles C4'-P-C4' energy: -9.691
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -15.164
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -178.505017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.362860 (E_RNA)
where:
Base-Base interactions energy: -121.405
where: short stacking energy: -43.173
Base-Backbone interact. energy: -0.135
local terms energy: -58.823058
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -10.335
flat angles C4'-P-C4' energy: -12.842
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -13.256
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -102.238690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.238690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.498877 (E_RNA)
where:
Base-Base interactions energy: -57.011
where: short stacking energy: -18.719
Base-Backbone interact. energy: -0.288
local terms energy: -55.199233
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -9.736
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -4.371
Dist. restrs. and SS energy: 10.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -106.658071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.456093 (E_RNA)
where:
Base-Base interactions energy: -67.776
where: short stacking energy: -18.451
Base-Backbone interact. energy: -0.337
local terms energy: -47.342955
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -14.942
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -7.273
tors. eta vs tors. theta energy: 1.283
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: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -267.986153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.986153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.004135 (E_RNA)
where:
Base-Base interactions energy: -178.431
where: short stacking energy: -86.186
Base-Backbone interact. energy: -0.002
local terms energy: -89.570535
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -18.888
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -26.884
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: 2, replica: 7
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -220.639140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.639140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.209542 (E_RNA)
where:
Base-Base interactions energy: -145.311
where: short stacking energy: -60.205
Base-Backbone interact. energy: -0.203
local terms energy: -75.695593
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -12.782
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -13.309
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: 5
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -240.126584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.383122 (E_RNA)
where:
Base-Base interactions energy: -151.802
where: short stacking energy: -71.982
Base-Backbone interact. energy: -0.249
local terms energy: -90.308416
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -19.868
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -215.378443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.378443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.122818 (E_RNA)
where:
Base-Base interactions energy: -145.439
where: short stacking energy: -59.338
Base-Backbone interact. energy: 0.103
local terms energy: -70.786780
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -11.404
tors. eta vs tors. theta energy: -17.284
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: 4
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -173.798654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.434240 (E_RNA)
where:
Base-Base interactions energy: -120.192
where: short stacking energy: -43.477
Base-Backbone interact. energy: -0.282
local terms energy: -54.810605
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -3.762
tors. eta vs tors. theta energy: -5.298
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -173.343485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.126896 (E_RNA)
where:
Base-Base interactions energy: -109.661
where: short stacking energy: -37.998
Base-Backbone interact. energy: 1.824
local terms energy: -66.290457
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -7.823
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: 7, replica: 1
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -73.606798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.493167 (E_RNA)
where:
Base-Base interactions energy: -42.408
where: short stacking energy: -5.146
Base-Backbone interact. energy: 1.055
local terms energy: -39.140058
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -7.268
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: 10.617
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -78.067519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.642111 (E_RNA)
where:
Base-Base interactions energy: -39.789
where: short stacking energy: -19.964
Base-Backbone interact. energy: -0.861
local terms energy: -46.992481
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -20.839
flat angles C4'-P-C4' energy: -7.554
flat angles P-C4'-P energy: -4.233
tors. eta vs tors. theta energy: 0.013
Dist. restrs. and SS energy: 9.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -268.741151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.940427 (E_RNA)
where:
Base-Base interactions energy: -182.961
where: short stacking energy: -89.608
Base-Backbone interact. energy: -0.003
local terms energy: -85.976593
where:
bonds (distance) C4'-P energy: -10.933
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -18.423
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -25.149
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -220.960898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.960898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.438279 (E_RNA)
where:
Base-Base interactions energy: -140.535
where: short stacking energy: -59.153
Base-Backbone interact. energy: -0.116
local terms energy: -81.480284
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -18.001
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -221.513275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.513275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.766003 (E_RNA)
where:
Base-Base interactions energy: -146.770
where: short stacking energy: -62.320
Base-Backbone interact. energy: -0.338
local terms energy: -74.658507
where:
bonds (distance) C4'-P energy: -13.629
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -16.681
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: 4, replica: 6
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -213.173795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.173795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.354956 (E_RNA)
where:
Base-Base interactions energy: -133.536
where: short stacking energy: -48.915
Base-Backbone interact. energy: -0.055
local terms energy: -79.763655
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -14.106
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: 4
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -220.421351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.580023 (E_RNA)
where:
Base-Base interactions energy: -146.586
where: short stacking energy: -58.623
Base-Backbone interact. energy: -0.512
local terms energy: -73.481571
where:
bonds (distance) C4'-P energy: -18.168
bonds (distance) P-C4' energy: -10.496
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -15.749
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -172.082713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.082713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.272594 (E_RNA)
where:
Base-Base interactions energy: -115.252
where: short stacking energy: -34.993
Base-Backbone interact. energy: -0.604
local terms energy: -57.777528
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -13.229
flat angles P-C4'-P energy: -8.084
tors. eta vs tors. theta energy: -7.343
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -82.791649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.791649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.390438 (E_RNA)
where:
Base-Base interactions energy: -57.043
where: short stacking energy: -9.698
Base-Backbone interact. energy: -1.484
local terms energy: -37.863667
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -11.516
flat angles P-C4'-P energy: -5.893
tors. eta vs tors. theta energy: 8.753
Dist. restrs. and SS energy: 13.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -122.505988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.505988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.575018 (E_RNA)
where:
Base-Base interactions energy: -78.448
where: short stacking energy: -29.126
Base-Backbone interact. energy: -0.545
local terms energy: -47.582309
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -13.353
flat angles C4'-P-C4' energy: -11.408
flat angles P-C4'-P energy: -3.591
tors. eta vs tors. theta energy: -6.623
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -277.221021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.221021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.478442 (E_RNA)
where:
Base-Base interactions energy: -184.733
where: short stacking energy: -89.959
Base-Backbone interact. energy: -0.001
local terms energy: -92.744167
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -24.707
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: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -229.798547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.798547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.546307 (E_RNA)
where:
Base-Base interactions energy: -154.063
where: short stacking energy: -70.926
Base-Backbone interact. energy: -0.304
local terms energy: -76.229350
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -225.255683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.388269 (E_RNA)
where:
Base-Base interactions energy: -147.451
where: short stacking energy: -61.523
Base-Backbone interact. energy: -0.012
local terms energy: -77.925332
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -14.394
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -16.369
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -211.391070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.391070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.697327 (E_RNA)
where:
Base-Base interactions energy: -139.500
where: short stacking energy: -54.921
Base-Backbone interact. energy: -0.177
local terms energy: -72.020331
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -12.010
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: 4
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -192.759817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.759817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.555639 (E_RNA)
where:
Base-Base interactions energy: -128.403
where: short stacking energy: -48.824
Base-Backbone interact. energy: -0.029
local terms energy: -66.123663
where:
bonds (distance) C4'-P energy: -8.765
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -11.079
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -165.554527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.554527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.017238 (E_RNA)
where:
Base-Base interactions energy: -111.362
where: short stacking energy: -36.658
Base-Backbone interact. energy: 0.810
local terms energy: -55.823748
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -9.576
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -9.028
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -134.551935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.656054 (E_RNA)
where:
Base-Base interactions energy: -86.022
where: short stacking energy: -35.901
Base-Backbone interact. energy: -0.514
local terms energy: -52.119607
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -13.006
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -1.001
tors. eta vs tors. theta energy: -5.252
Dist. restrs. and SS energy: 4.104 (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: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -91.778877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.778877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.483154 (E_RNA)
where:
Base-Base interactions energy: -47.918
where: short stacking energy: -24.057
Base-Backbone interact. energy: -0.647
local terms energy: -54.918824
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -16.132
flat angles C4'-P-C4' energy: -10.404
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -2.607
Dist. restrs. and SS energy: 11.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -270.076067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.076067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.527228 (E_RNA)
where:
Base-Base interactions energy: -183.026
where: short stacking energy: -87.972
Base-Backbone interact. energy: -0.001
local terms energy: -87.500703
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -12.701
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -27.658
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -206.466644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.563934 (E_RNA)
where:
Base-Base interactions energy: -134.019
where: short stacking energy: -50.309
Base-Backbone interact. energy: -0.063
local terms energy: -73.482317
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -14.881
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -11.253
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -217.354076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.206064 (E_RNA)
where:
Base-Base interactions energy: -145.105
where: short stacking energy: -60.577
Base-Backbone interact. energy: -0.199
local terms energy: -73.500423
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -13.992
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -218.178466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.439048 (E_RNA)
where:
Base-Base interactions energy: -150.639
where: short stacking energy: -63.375
Base-Backbone interact. energy: -0.235
local terms energy: -68.001549
where:
bonds (distance) C4'-P energy: -4.134
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -16.429
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -181.527593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.804787 (E_RNA)
where:
Base-Base interactions energy: -120.302
where: short stacking energy: -40.335
Base-Backbone interact. energy: -0.244
local terms energy: -61.259021
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -12.222
flat angles C4'-P-C4' energy: -12.353
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -179.511672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.511672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.567142 (E_RNA)
where:
Base-Base interactions energy: -121.003
where: short stacking energy: -46.300
Base-Backbone interact. energy: -0.495
local terms energy: -60.069945
where:
bonds (distance) C4'-P energy: -11.317
bonds (distance) P-C4' energy: -16.710
flat angles C4'-P-C4' energy: -10.287
flat angles P-C4'-P energy: -9.246
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -120.042380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.887858 (E_RNA)
where:
Base-Base interactions energy: -74.517
where: short stacking energy: -16.912
Base-Backbone interact. energy: -0.584
local terms energy: -53.787334
where:
bonds (distance) C4'-P energy: -11.827
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -10.945
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -4.498
Dist. restrs. and SS energy: 8.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -115.423333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.423333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.190598 (E_RNA)
where:
Base-Base interactions energy: -56.859
where: short stacking energy: -19.302
Base-Backbone interact. energy: -0.356
local terms energy: -65.975857
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -8.586
Dist. restrs. and SS energy: 7.767 (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: 3
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -264.496636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.726439 (E_RNA)
where:
Base-Base interactions energy: -175.257
where: short stacking energy: -85.581
Base-Backbone interact. energy: -0.011
local terms energy: -89.458507
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -20.414
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -26.447
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: 2, replica: 6
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -225.883383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.883383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.023594 (E_RNA)
where:
Base-Base interactions energy: -151.886
where: short stacking energy: -60.447
Base-Backbone interact. energy: -0.043
local terms energy: -74.094947
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -16.888
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -12.248
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -213.842784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.842784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.054755 (E_RNA)
where:
Base-Base interactions energy: -143.894
where: short stacking energy: -56.976
Base-Backbone interact. energy: -0.062
local terms energy: -71.121073
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -12.983
flat angles P-C4'-P energy: -9.474
tors. eta vs tors. theta energy: -14.896
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -204.422372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.940820 (E_RNA)
where:
Base-Base interactions energy: -137.334
where: short stacking energy: -59.224
Base-Backbone interact. energy: -0.508
local terms energy: -67.536474
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -13.607
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -15.588
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -214.530360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.530360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.910448 (E_RNA)
where:
Base-Base interactions energy: -139.465
where: short stacking energy: -54.894
Base-Backbone interact. energy: -0.228
local terms energy: -75.217187
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -19.353
flat angles C4'-P-C4' energy: -15.028
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -16.574
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -196.661881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.661881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.133348 (E_RNA)
where:
Base-Base interactions energy: -135.791
where: short stacking energy: -53.240
Base-Backbone interact. energy: -0.348
local terms energy: -60.994234
where:
bonds (distance) C4'-P energy: -11.296
bonds (distance) P-C4' energy: -12.091
flat angles C4'-P-C4' energy: -14.458
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -13.481
Dist. restrs. and SS energy: 0.471 (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: 1
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -141.034745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.034745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.190492 (E_RNA)
where:
Base-Base interactions energy: -87.502
where: short stacking energy: -35.758
Base-Backbone interact. energy: -0.050
local terms energy: -64.638329
where:
bonds (distance) C4'-P energy: -12.760
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -16.460
flat angles P-C4'-P energy: -9.265
tors. eta vs tors. theta energy: -7.270
Dist. restrs. and SS energy: 11.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -102.085015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.085015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.949342 (E_RNA)
where:
Base-Base interactions energy: -57.182
where: short stacking energy: -30.871
Base-Backbone interact. energy: -0.704
local terms energy: -54.063527
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -14.394
flat angles C4'-P-C4' energy: -11.057
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -4.507
Dist. restrs. and SS energy: 9.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -268.164985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.719337 (E_RNA)
where:
Base-Base interactions energy: -182.195
where: short stacking energy: -88.850
Base-Backbone interact. energy: -0.001
local terms energy: -86.524218
where:
bonds (distance) C4'-P energy: -11.591
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -20.040
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -25.897
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -221.128505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.312388 (E_RNA)
where:
Base-Base interactions energy: -141.535
where: short stacking energy: -64.564
Base-Backbone interact. energy: -0.035
local terms energy: -79.742424
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -20.004
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: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -212.927652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.036989 (E_RNA)
where:
Base-Base interactions energy: -141.087
where: short stacking energy: -55.476
Base-Backbone interact. energy: -0.346
local terms energy: -73.517330
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -8.330
tors. eta vs tors. theta energy: -14.429
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -216.491279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.491279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.607622 (E_RNA)
where:
Base-Base interactions energy: -149.473
where: short stacking energy: -59.628
Base-Backbone interact. energy: -0.250
local terms energy: -67.310525
where:
bonds (distance) C4'-P energy: -10.724
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -12.591
flat angles P-C4'-P energy: -8.847
tors. eta vs tors. theta energy: -16.703
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -194.114000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.795887 (E_RNA)
where:
Base-Base interactions energy: -125.592
where: short stacking energy: -44.704
Base-Backbone interact. energy: -0.241
local terms energy: -68.962904
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -12.043
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -12.976
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: 2
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -189.692703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.692703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.908079 (E_RNA)
where:
Base-Base interactions energy: -122.573
where: short stacking energy: -40.308
Base-Backbone interact. energy: -1.009
local terms energy: -66.428744
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -11.755
flat angles P-C4'-P energy: -6.228
tors. eta vs tors. theta energy: -10.344
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -135.443905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.443905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.667476 (E_RNA)
where:
Base-Base interactions energy: -89.086
where: short stacking energy: -31.244
Base-Backbone interact. energy: -0.268
local terms energy: -50.313123
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -7.190
tors. eta vs tors. theta energy: -2.914
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -100.574312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.994422 (E_RNA)
where:
Base-Base interactions energy: -54.095
where: short stacking energy: -16.231
Base-Backbone interact. energy: 0.596
local terms energy: -56.495287
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -1.606
Dist. restrs. and SS energy: 9.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -275.452354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.456776 (E_RNA)
where:
Base-Base interactions energy: -181.982
where: short stacking energy: -87.493
Base-Backbone interact. energy: -0.000
local terms energy: -93.474020
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -24.441
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -220.570582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.570582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.692935 (E_RNA)
where:
Base-Base interactions energy: -142.260
where: short stacking energy: -57.294
Base-Backbone interact. energy: -0.151
local terms energy: -78.281056
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -18.426
flat angles C4'-P-C4' energy: -20.148
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -16.554
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: 4
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -221.628913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.628913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.758218 (E_RNA)
where:
Base-Base interactions energy: -147.737
where: short stacking energy: -56.889
Base-Backbone interact. energy: -0.210
local terms energy: -73.811022
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -17.357
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -16.848
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: 428
Temperature: 1.092857
Total energy: -209.525375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.525375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.225483 (E_RNA)
where:
Base-Base interactions energy: -144.329
where: short stacking energy: -58.641
Base-Backbone interact. energy: -0.146
local terms energy: -67.398365
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -8.549
flat angles C4'-P-C4' energy: -15.296
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -18.453
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -202.695275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.848024 (E_RNA)
where:
Base-Base interactions energy: -132.328
where: short stacking energy: -51.951
Base-Backbone interact. energy: 1.883
local terms energy: -72.403460
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -176.850702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.850702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.918228 (E_RNA)
where:
Base-Base interactions energy: -117.806
where: short stacking energy: -45.565
Base-Backbone interact. energy: -0.534
local terms energy: -60.578467
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -9.780
flat angles P-C4'-P energy: -8.730
tors. eta vs tors. theta energy: -9.983
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -130.003598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.003598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.038555 (E_RNA)
where:
Base-Base interactions energy: -87.251
where: short stacking energy: -33.139
Base-Backbone interact. energy: 0.079
local terms energy: -53.866137
where:
bonds (distance) C4'-P energy: -8.551
bonds (distance) P-C4' energy: -12.894
flat angles C4'-P-C4' energy: -13.366
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: -7.814
Dist. restrs. and SS energy: 11.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -103.828457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.828457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.193583 (E_RNA)
where:
Base-Base interactions energy: -61.748
where: short stacking energy: -22.281
Base-Backbone interact. energy: -0.210
local terms energy: -45.235311
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -10.317
flat angles P-C4'-P energy: -4.002
tors. eta vs tors. theta energy: 0.185
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -268.433731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.433731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.256113 (E_RNA)
where:
Base-Base interactions energy: -180.517
where: short stacking energy: -88.361
Base-Backbone interact. energy: -0.002
local terms energy: -88.737104
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -11.238
tors. eta vs tors. theta energy: -25.048
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: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -224.097946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.097946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.585081 (E_RNA)
where:
Base-Base interactions energy: -144.078
where: short stacking energy: -62.157
Base-Backbone interact. energy: -0.228
local terms energy: -80.636773
where:
bonds (distance) C4'-P energy: -11.035
bonds (distance) P-C4' energy: -19.279
flat angles C4'-P-C4' energy: -19.052
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -18.926
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -215.149600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.149600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.492550 (E_RNA)
where:
Base-Base interactions energy: -142.870
where: short stacking energy: -59.687
Base-Backbone interact. energy: -0.011
local terms energy: -72.611857
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -13.710
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -15.926
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -205.196397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.703158 (E_RNA)
where:
Base-Base interactions energy: -136.624
where: short stacking energy: -48.160
Base-Backbone interact. energy: -0.511
local terms energy: -68.837394
where:
bonds (distance) C4'-P energy: -7.753
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -16.014
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -216.769032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.769032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.031331 (E_RNA)
where:
Base-Base interactions energy: -151.655
where: short stacking energy: -63.127
Base-Backbone interact. energy: -0.411
local terms energy: -66.359357
where:
bonds (distance) C4'-P energy: -10.038
bonds (distance) P-C4' energy: -8.016
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -19.309
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -182.304705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.304705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.506006 (E_RNA)
where:
Base-Base interactions energy: -120.169
where: short stacking energy: -48.684
Base-Backbone interact. energy: 2.207
local terms energy: -67.534186
where:
bonds (distance) C4'-P energy: -12.743
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -13.387
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -134.975643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.975643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.450253 (E_RNA)
where:
Base-Base interactions energy: -80.132
where: short stacking energy: -33.931
Base-Backbone interact. energy: -0.110
local terms energy: -59.207637
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -13.493
flat angles C4'-P-C4' energy: -12.448
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -10.316
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -103.923603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.025833 (E_RNA)
where:
Base-Base interactions energy: -63.221
where: short stacking energy: -20.984
Base-Backbone interact. energy: -0.264
local terms energy: -44.540436
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -12.137
flat angles P-C4'-P energy: 0.538
tors. eta vs tors. theta energy: -2.669
Dist. restrs. and SS energy: 4.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -281.001864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.001864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.181973 (E_RNA)
where:
Base-Base interactions energy: -191.077
where: short stacking energy: -89.414
Base-Backbone interact. energy: -0.004
local terms energy: -90.100084
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -24.755
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: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -220.334600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.885407 (E_RNA)
where:
Base-Base interactions energy: -143.105
where: short stacking energy: -56.584
Base-Backbone interact. energy: -0.152
local terms energy: -78.164721
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -8.300
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -218.846394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.846394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.324402 (E_RNA)
where:
Base-Base interactions energy: -140.565
where: short stacking energy: -55.454
Base-Backbone interact. energy: -0.153
local terms energy: -78.606451
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -14.734
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -210.470638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.470638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.494998 (E_RNA)
where:
Base-Base interactions energy: -144.339
where: short stacking energy: -52.331
Base-Backbone interact. energy: 1.345
local terms energy: -68.435097
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -14.623
flat angles C4'-P-C4' energy: -12.409
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -14.035
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -218.679951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.679951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.872242 (E_RNA)
where:
Base-Base interactions energy: -148.979
where: short stacking energy: -62.200
Base-Backbone interact. energy: -0.356
local terms energy: -72.375396
where:
bonds (distance) C4'-P energy: -9.329
bonds (distance) P-C4' energy: -14.759
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -20.446
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -174.598008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.598008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.772412 (E_RNA)
where:
Base-Base interactions energy: -108.920
where: short stacking energy: -42.086
Base-Backbone interact. energy: -0.495
local terms energy: -68.357523
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -15.664
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -8.886
tors. eta vs tors. theta energy: -11.465
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -163.907134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.902469 (E_RNA)
where:
Base-Base interactions energy: -104.446
where: short stacking energy: -47.983
Base-Backbone interact. energy: -0.062
local terms energy: -62.394967
where:
bonds (distance) C4'-P energy: -9.666
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -11.970
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -15.664
Dist. restrs. and SS energy: 2.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -106.316325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.316325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.271200 (E_RNA)
where:
Base-Base interactions energy: -77.123
where: short stacking energy: -19.667
Base-Backbone interact. energy: -0.109
local terms energy: -35.039028
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -12.916
flat angles C4'-P-C4' energy: -7.369
flat angles P-C4'-P energy: -3.308
tors. eta vs tors. theta energy: 0.723
Dist. restrs. and SS energy: 5.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -269.718903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.718903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.885532 (E_RNA)
where:
Base-Base interactions energy: -180.481
where: short stacking energy: -91.748
Base-Backbone interact. energy: -0.004
local terms energy: -89.400933
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -18.949
flat angles P-C4'-P energy: -12.925
tors. eta vs tors. theta energy: -24.441
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: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -218.834187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.834187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.981249 (E_RNA)
where:
Base-Base interactions energy: -146.607
where: short stacking energy: -62.226
Base-Backbone interact. energy: -0.305
local terms energy: -72.069991
where:
bonds (distance) C4'-P energy: -8.751
bonds (distance) P-C4' energy: -17.780
flat angles C4'-P-C4' energy: -16.323
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -18.937
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: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -208.268666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.268666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.206709 (E_RNA)
where:
Base-Base interactions energy: -137.461
where: short stacking energy: -55.955
Base-Backbone interact. energy: -0.144
local terms energy: -71.601153
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -15.801
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -9.072
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -215.586395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.622814 (E_RNA)
where:
Base-Base interactions energy: -138.686
where: short stacking energy: -56.513
Base-Backbone interact. energy: 0.885
local terms energy: -79.799321
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -13.999
tors. eta vs tors. theta energy: -15.373
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -211.499526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.499526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.737972 (E_RNA)
where:
Base-Base interactions energy: -139.806
where: short stacking energy: -50.008
Base-Backbone interact. energy: -1.243
local terms energy: -70.688447
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -13.497
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -13.962
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -186.685608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.886987 (E_RNA)
where:
Base-Base interactions energy: -121.072
where: short stacking energy: -51.295
Base-Backbone interact. energy: 1.455
local terms energy: -69.420004
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -8.640
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -129.948987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.943962 (E_RNA)
where:
Base-Base interactions energy: -75.497
where: short stacking energy: -27.907
Base-Backbone interact. energy: 0.101
local terms energy: -60.548424
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -15.070
flat angles C4'-P-C4' energy: -11.659
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -4.967
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -135.122207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.122207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.038647 (E_RNA)
where:
Base-Base interactions energy: -102.862
where: short stacking energy: -36.176
Base-Backbone interact. energy: -0.395
local terms energy: -35.781310
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -11.212
flat angles C4'-P-C4' energy: 0.026
flat angles P-C4'-P energy: -2.995
tors. eta vs tors. theta energy: -7.199
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -255.047389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.047389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.567601 (E_RNA)
where:
Base-Base interactions energy: -160.183
where: short stacking energy: -77.278
Base-Backbone interact. energy: -0.003
local terms energy: -95.381284
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: -25.082
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: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -223.569612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.569612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.812885 (E_RNA)
where:
Base-Base interactions energy: -147.411
where: short stacking energy: -64.324
Base-Backbone interact. energy: -0.127
local terms energy: -76.351589
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -10.951
tors. eta vs tors. theta energy: -16.704
Dist. restrs. and SS energy: 0.243 (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: 7
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -208.659471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.659471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.873285 (E_RNA)
where:
Base-Base interactions energy: -149.115
where: short stacking energy: -62.421
Base-Backbone interact. energy: -0.362
local terms energy: -61.701904
where:
bonds (distance) C4'-P energy: -9.371
bonds (distance) P-C4' energy: -11.218
flat angles C4'-P-C4' energy: -16.166
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -14.678
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -199.249639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.188140 (E_RNA)
where:
Base-Base interactions energy: -132.884
where: short stacking energy: -58.080
Base-Backbone interact. energy: -0.161
local terms energy: -68.500745
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -9.636
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -12.988
Dist. restrs. and SS energy: 0.939 (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: 2
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -203.948174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.052112 (E_RNA)
where:
Base-Base interactions energy: -127.771
where: short stacking energy: -54.384
Base-Backbone interact. energy: -0.957
local terms energy: -76.324507
where:
bonds (distance) C4'-P energy: -13.410
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -16.777
flat angles P-C4'-P energy: -14.278
tors. eta vs tors. theta energy: -16.424
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: 6, replica: 5
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -186.711560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.711560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.646563 (E_RNA)
where:
Base-Base interactions energy: -127.735
where: short stacking energy: -51.474
Base-Backbone interact. energy: -0.567
local terms energy: -60.658724
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -13.321
flat angles C4'-P-C4' energy: -11.146
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -12.900
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -161.099037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.099037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.795715 (E_RNA)
where:
Base-Base interactions energy: -115.912
where: short stacking energy: -36.962
Base-Backbone interact. energy: 0.778
local terms energy: -47.661885
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -8.935
flat angles C4'-P-C4' energy: -9.530
flat angles P-C4'-P energy: -6.653
tors. eta vs tors. theta energy: -8.127
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: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -121.853614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.856908 (E_RNA)
where:
Base-Base interactions energy: -73.188
where: short stacking energy: -26.325
Base-Backbone interact. energy: -0.451
local terms energy: -55.217186
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -14.782
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -6.397
tors. eta vs tors. theta energy: -0.108
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -265.411626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.411626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.485259 (E_RNA)
where:
Base-Base interactions energy: -175.342
where: short stacking energy: -84.394
Base-Backbone interact. energy: -0.000
local terms energy: -90.143283
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -16.472
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -26.523
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: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -226.258382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.258382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.482915 (E_RNA)
where:
Base-Base interactions energy: -146.753
where: short stacking energy: -65.413
Base-Backbone interact. energy: -0.348
local terms energy: -79.403006
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -16.744
flat angles P-C4'-P energy: -9.525
tors. eta vs tors. theta energy: -18.741
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -220.546864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.546864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.857629 (E_RNA)
where:
Base-Base interactions energy: -151.920
where: short stacking energy: -64.511
Base-Backbone interact. energy: 0.759
local terms energy: -70.697340
where:
bonds (distance) C4'-P energy: -9.686
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -16.188
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -208.151751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.151751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.391080 (E_RNA)
where:
Base-Base interactions energy: -135.522
where: short stacking energy: -52.663
Base-Backbone interact. energy: -0.234
local terms energy: -73.448938
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -13.930
flat angles C4'-P-C4' energy: -14.440
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -14.120
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -204.555421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.555421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.671875 (E_RNA)
where:
Base-Base interactions energy: -138.665
where: short stacking energy: -49.308
Base-Backbone interact. energy: -0.997
local terms energy: -65.010570
where:
bonds (distance) C4'-P energy: -8.554
bonds (distance) P-C4' energy: -15.969
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -11.893
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: 5
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -188.248695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.742845 (E_RNA)
where:
Base-Base interactions energy: -123.371
where: short stacking energy: -46.919
Base-Backbone interact. energy: -0.307
local terms energy: -65.583188
where:
bonds (distance) C4'-P energy: -13.624
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -11.853
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -11.931
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -136.498978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.498978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.116531 (E_RNA)
where:
Base-Base interactions energy: -82.252
where: short stacking energy: -21.292
Base-Backbone interact. energy: -0.057
local terms energy: -58.052143
where:
bonds (distance) C4'-P energy: -12.739
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -7.323
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -104.509565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.509565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.948198 (E_RNA)
where:
Base-Base interactions energy: -69.024
where: short stacking energy: -32.254
Base-Backbone interact. energy: 2.646
local terms energy: -43.570497
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -12.883
flat angles C4'-P-C4' energy: -7.474
flat angles P-C4'-P energy: -7.055
tors. eta vs tors. theta energy: -1.787
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -255.534928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.534928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.712525 (E_RNA)
where:
Base-Base interactions energy: -165.399
where: short stacking energy: -78.111
Base-Backbone interact. energy: -0.000
local terms energy: -90.313280
where:
bonds (distance) C4'-P energy: -13.553
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -26.810
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: 7
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -226.085164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.085164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.717392 (E_RNA)
where:
Base-Base interactions energy: -145.733
where: short stacking energy: -62.390
Base-Backbone interact. energy: -0.347
local terms energy: -80.714404
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -11.751
tors. eta vs tors. theta energy: -15.953
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -213.082616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.082616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.528499 (E_RNA)
where:
Base-Base interactions energy: -141.634
where: short stacking energy: -58.753
Base-Backbone interact. energy: 0.443
local terms energy: -72.457171
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -8.377
tors. eta vs tors. theta energy: -12.206
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -206.801704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.621444 (E_RNA)
where:
Base-Base interactions energy: -140.763
where: short stacking energy: -55.759
Base-Backbone interact. energy: -0.514
local terms energy: -66.344963
where:
bonds (distance) C4'-P energy: -12.476
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -12.195
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: -14.766
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -200.717487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.717487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.011877 (E_RNA)
where:
Base-Base interactions energy: -134.252
where: short stacking energy: -50.988
Base-Backbone interact. energy: -0.203
local terms energy: -67.240093
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -14.995
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -9.494
tors. eta vs tors. theta energy: -13.823
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -180.154824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.154824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.361825 (E_RNA)
where:
Base-Base interactions energy: -121.085
where: short stacking energy: -46.418
Base-Backbone interact. energy: -0.691
local terms energy: -60.585252
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -10.001
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -12.008
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -144.916784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.916784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.831282 (E_RNA)
where:
Base-Base interactions energy: -91.597
where: short stacking energy: -39.513
Base-Backbone interact. energy: -0.094
local terms energy: -56.376800
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -12.075
flat angles C4'-P-C4' energy: -13.660
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -6.228
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -91.858773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.858773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.931028 (E_RNA)
where:
Base-Base interactions energy: -51.605
where: short stacking energy: -21.050
Base-Backbone interact. energy: -0.405
local terms energy: -46.921346
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -8.813
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: 0.325
Dist. restrs. and SS energy: 7.072 (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: 3
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -275.319346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.319346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.327490 (E_RNA)
where:
Base-Base interactions energy: -187.137
where: short stacking energy: -91.654
Base-Backbone interact. energy: -0.007
local terms energy: -88.183266
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -10.779
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -25.503
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: 4
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -214.805035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.805035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.855819 (E_RNA)
where:
Base-Base interactions energy: -142.638
where: short stacking energy: -50.185
Base-Backbone interact. energy: -0.116
local terms energy: -72.268238
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -17.601
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -208.405549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.405549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.965394 (E_RNA)
where:
Base-Base interactions energy: -140.920
where: short stacking energy: -57.518
Base-Backbone interact. energy: 0.159
local terms energy: -68.742583
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -13.197
flat angles P-C4'-P energy: -6.114
tors. eta vs tors. theta energy: -16.163
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -192.645216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.645216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.976350 (E_RNA)
where:
Base-Base interactions energy: -129.695
where: short stacking energy: -57.509
Base-Backbone interact. energy: 0.178
local terms energy: -66.744726
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -16.546
flat angles C4'-P-C4' energy: -11.693
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -10.031
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -205.931919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.931919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.034615 (E_RNA)
where:
Base-Base interactions energy: -136.764
where: short stacking energy: -54.555
Base-Backbone interact. energy: -0.328
local terms energy: -68.942631
where:
bonds (distance) C4'-P energy: -11.761
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -11.221
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -14.533
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -142.421272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.767974 (E_RNA)
where:
Base-Base interactions energy: -92.473
where: short stacking energy: -30.626
Base-Backbone interact. energy: -0.082
local terms energy: -54.215109
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -13.065
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -3.403
tors. eta vs tors. theta energy: -6.463
Dist. restrs. and SS energy: 4.347 (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: 2
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -166.142809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.142809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.323354 (E_RNA)
where:
Base-Base interactions energy: -118.182
where: short stacking energy: -39.192
Base-Backbone interact. energy: -0.439
local terms energy: -50.423182
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -10.485
flat angles P-C4'-P energy: -9.090
tors. eta vs tors. theta energy: -6.121
Dist. restrs. and SS energy: 2.181 (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: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -94.585395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.585395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.964675 (E_RNA)
where:
Base-Base interactions energy: -61.987
where: short stacking energy: -15.524
Base-Backbone interact. energy: 0.181
local terms energy: -38.158044
where:
bonds (distance) C4'-P energy: -4.828
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -6.850
tors. eta vs tors. theta energy: 2.814
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -275.337214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.457544 (E_RNA)
where:
Base-Base interactions energy: -185.575
where: short stacking energy: -83.559
Base-Backbone interact. energy: -0.039
local terms energy: -89.843611
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -17.507
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -27.041
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: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -212.087826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.087826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.154384 (E_RNA)
where:
Base-Base interactions energy: -136.995
where: short stacking energy: -64.044
Base-Backbone interact. energy: 0.246
local terms energy: -77.529803
where:
bonds (distance) C4'-P energy: -13.814
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -18.319
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -193.155124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.239560 (E_RNA)
where:
Base-Base interactions energy: -126.227
where: short stacking energy: -51.825
Base-Backbone interact. energy: -0.243
local terms energy: -66.769720
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -13.813
flat angles P-C4'-P energy: -5.698
tors. eta vs tors. theta energy: -12.206
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -218.361830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.361830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.510291 (E_RNA)
where:
Base-Base interactions energy: -142.413
where: short stacking energy: -54.588
Base-Backbone interact. energy: -0.479
local terms energy: -76.822071
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -13.961
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -206.300629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.300629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.650674 (E_RNA)
where:
Base-Base interactions energy: -139.294
where: short stacking energy: -55.604
Base-Backbone interact. energy: -0.283
local terms energy: -67.073406
where:
bonds (distance) C4'-P energy: -14.587
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -13.606
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -11.974
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: 6, replica: 1
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -172.427565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.049355 (E_RNA)
where:
Base-Base interactions energy: -103.748
where: short stacking energy: -33.066
Base-Backbone interact. energy: -0.070
local terms energy: -69.606042
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -15.707
flat angles C4'-P-C4' energy: -12.229
flat angles P-C4'-P energy: -13.109
tors. eta vs tors. theta energy: -13.887
Dist. restrs. and SS energy: 0.622 (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: 2
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -166.699482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.114493 (E_RNA)
where:
Base-Base interactions energy: -114.829
where: short stacking energy: -39.207
Base-Backbone interact. energy: -0.916
local terms energy: -54.633163
where:
bonds (distance) C4'-P energy: -13.992
bonds (distance) P-C4' energy: -9.815
flat angles C4'-P-C4' energy: -14.455
flat angles P-C4'-P energy: -6.994
tors. eta vs tors. theta energy: -9.376
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -103.955224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.114156 (E_RNA)
where:
Base-Base interactions energy: -59.145
where: short stacking energy: -29.822
Base-Backbone interact. energy: -1.169
local terms energy: -57.800340
where:
bonds (distance) C4'-P energy: -10.246
bonds (distance) P-C4' energy: -19.852
flat angles C4'-P-C4' energy: -15.037
flat angles P-C4'-P energy: -7.317
tors. eta vs tors. theta energy: -5.348
Dist. restrs. and SS energy: 14.159 (S_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: 437
Temperature: 0.900000
Total energy: -266.473022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.473022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.775304 (E_RNA)
where:
Base-Base interactions energy: -183.987
where: short stacking energy: -90.899
Base-Backbone interact. energy: -0.000
local terms energy: -82.788161
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -10.416
flat angles C4'-P-C4' energy: -19.052
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -23.928
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -209.426056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.426056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.498468 (E_RNA)
where:
Base-Base interactions energy: -140.355
where: short stacking energy: -58.680
Base-Backbone interact. energy: 0.115
local terms energy: -69.331689
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -13.095
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -13.345
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -201.470081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.759709 (E_RNA)
where:
Base-Base interactions energy: -136.286
where: short stacking energy: -54.725
Base-Backbone interact. energy: 0.250
local terms energy: -66.135223
where:
bonds (distance) C4'-P energy: -13.476
bonds (distance) P-C4' energy: -19.385
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -14.963
Dist. restrs. and SS energy: 0.290 (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: 7
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -209.934556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.211039 (E_RNA)
where:
Base-Base interactions energy: -135.119
where: short stacking energy: -51.734
Base-Backbone interact. energy: -0.237
local terms energy: -74.854642
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -13.377
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -16.009
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -194.357962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.741331 (E_RNA)
where:
Base-Base interactions energy: -123.822
where: short stacking energy: -49.807
Base-Backbone interact. energy: -0.161
local terms energy: -70.758373
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -17.753
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -14.715
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -168.162037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.162037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.045841 (E_RNA)
where:
Base-Base interactions energy: -102.341
where: short stacking energy: -46.725
Base-Backbone interact. energy: -0.037
local terms energy: -66.667950
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -15.789
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -7.730
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -181.154558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.154558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.955828 (E_RNA)
where:
Base-Base interactions energy: -118.200
where: short stacking energy: -45.477
Base-Backbone interact. energy: -0.776
local terms energy: -62.979623
where:
bonds (distance) C4'-P energy: -12.928
bonds (distance) P-C4' energy: -15.015
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -12.164
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: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -103.115388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.765464 (E_RNA)
where:
Base-Base interactions energy: -62.612
where: short stacking energy: -22.403
Base-Backbone interact. energy: -0.913
local terms energy: -43.255511
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -12.388
flat angles C4'-P-C4' energy: -7.442
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -0.675
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -267.789761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.789761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.080078 (E_RNA)
where:
Base-Base interactions energy: -180.652
where: short stacking energy: -87.071
Base-Backbone interact. energy: -0.004
local terms energy: -87.423650
where:
bonds (distance) C4'-P energy: -15.359
bonds (distance) P-C4' energy: -13.300
flat angles C4'-P-C4' energy: -19.164
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -25.719
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: 438
Temperature: 0.964286
Total energy: -206.771793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.771793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.111443 (E_RNA)
where:
Base-Base interactions energy: -132.114
where: short stacking energy: -50.296
Base-Backbone interact. energy: 0.321
local terms energy: -76.314123
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -16.855
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: -14.587
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -221.083863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.261326 (E_RNA)
where:
Base-Base interactions energy: -136.407
where: short stacking energy: -56.386
Base-Backbone interact. energy: -0.510
local terms energy: -84.844787
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -200.272658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.272658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.367063 (E_RNA)
where:
Base-Base interactions energy: -135.580
where: short stacking energy: -48.701
Base-Backbone interact. energy: -0.103
local terms energy: -65.201181
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -16.988
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: -6.685
tors. eta vs tors. theta energy: -14.283
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -191.489576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.241855 (E_RNA)
where:
Base-Base interactions energy: -124.091
where: short stacking energy: -47.567
Base-Backbone interact. energy: -0.051
local terms energy: -68.099911
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -15.287
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -14.485
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -172.911378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.911378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.595258 (E_RNA)
where:
Base-Base interactions energy: -113.232
where: short stacking energy: -47.376
Base-Backbone interact. energy: 2.646
local terms energy: -69.149593
where:
bonds (distance) C4'-P energy: -15.760
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -14.437
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -110.934148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.787860 (E_RNA)
where:
Base-Base interactions energy: -74.230
where: short stacking energy: -21.420
Base-Backbone interact. energy: -0.271
local terms energy: -41.287080
where:
bonds (distance) C4'-P energy: -10.936
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -7.862
flat angles P-C4'-P energy: -6.735
tors. eta vs tors. theta energy: 4.260
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -144.326131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.732837 (E_RNA)
where:
Base-Base interactions energy: -104.905
where: short stacking energy: -36.812
Base-Backbone interact. energy: -0.634
local terms energy: -41.363467
where:
bonds (distance) C4'-P energy: -4.763
bonds (distance) P-C4' energy: -10.528
flat angles C4'-P-C4' energy: -6.772
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -8.425
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -274.319026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.319026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.104440 (E_RNA)
where:
Base-Base interactions energy: -179.226
where: short stacking energy: -86.387
Base-Backbone interact. energy: -0.001
local terms energy: -95.877409
where:
bonds (distance) C4'-P energy: -13.035
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -19.580
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -28.487
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -222.367729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.367729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.560852 (E_RNA)
where:
Base-Base interactions energy: -148.171
where: short stacking energy: -60.674
Base-Backbone interact. energy: -0.516
local terms energy: -73.923332
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -11.474
flat angles C4'-P-C4' energy: -17.317
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -16.190
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -211.420715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.707248 (E_RNA)
where:
Base-Base interactions energy: -137.561
where: short stacking energy: -51.962
Base-Backbone interact. energy: -0.240
local terms energy: -74.194564
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -17.404
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -15.238
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -193.780909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.780909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.851240 (E_RNA)
where:
Base-Base interactions energy: -127.514
where: short stacking energy: -55.997
Base-Backbone interact. energy: -0.232
local terms energy: -69.116156
where:
bonds (distance) C4'-P energy: -12.937
bonds (distance) P-C4' energy: -14.099
flat angles C4'-P-C4' energy: -13.697
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -16.609
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -179.830741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.535879 (E_RNA)
where:
Base-Base interactions energy: -123.016
where: short stacking energy: -40.295
Base-Backbone interact. energy: -0.076
local terms energy: -57.443222
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -13.798
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -9.134
tors. eta vs tors. theta energy: -5.994
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: 6, replica: 1
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -179.225129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.225129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.941664 (E_RNA)
where:
Base-Base interactions energy: -113.160
where: short stacking energy: -48.447
Base-Backbone interact. energy: -0.081
local terms energy: -68.699966
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -13.679
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -16.642
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -119.169716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.169716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.502981 (E_RNA)
where:
Base-Base interactions energy: -73.917
where: short stacking energy: -26.461
Base-Backbone interact. energy: -1.134
local terms energy: -49.452657
where:
bonds (distance) C4'-P energy: -9.346
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -10.061
flat angles P-C4'-P energy: -6.539
tors. eta vs tors. theta energy: -6.715
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -156.502638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.099029 (E_RNA)
where:
Base-Base interactions energy: -101.687
where: short stacking energy: -42.272
Base-Backbone interact. energy: 0.076
local terms energy: -58.898041
where:
bonds (distance) C4'-P energy: -8.096
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -12.531
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -10.283
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -268.884578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.884578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.187560 (E_RNA)
where:
Base-Base interactions energy: -176.866
where: short stacking energy: -86.440
Base-Backbone interact. energy: -0.000
local terms energy: -92.321222
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -20.086
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -26.247
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: 7
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -225.645913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.645913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.682612 (E_RNA)
where:
Base-Base interactions energy: -143.334
where: short stacking energy: -61.885
Base-Backbone interact. energy: 0.230
local terms energy: -85.745630
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -19.138
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -196.839539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.839539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.093850 (E_RNA)
where:
Base-Base interactions energy: -129.980
where: short stacking energy: -46.439
Base-Backbone interact. energy: -0.163
local terms energy: -67.937150
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -18.781
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -6.561
tors. eta vs tors. theta energy: -13.985
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -170.816884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.816884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.093038 (E_RNA)
where:
Base-Base interactions energy: -122.552
where: short stacking energy: -44.528
Base-Backbone interact. energy: -0.146
local terms energy: -52.973046
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -8.789
flat angles P-C4'-P energy: -4.001
tors. eta vs tors. theta energy: -10.378
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -197.376536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.376536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.034354 (E_RNA)
where:
Base-Base interactions energy: -129.309
where: short stacking energy: -58.125
Base-Backbone interact. energy: -0.086
local terms energy: -70.429171
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -11.612
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -10.411
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -187.943559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.943559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.519401 (E_RNA)
where:
Base-Base interactions energy: -129.544
where: short stacking energy: -45.164
Base-Backbone interact. energy: -0.259
local terms energy: -58.716015
where:
bonds (distance) C4'-P energy: -12.464
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -9.815
flat angles P-C4'-P energy: -3.910
tors. eta vs tors. theta energy: -14.740
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: 7, replica: 2
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -140.027116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.453619 (E_RNA)
where:
Base-Base interactions energy: -90.401
where: short stacking energy: -30.362
Base-Backbone interact. energy: -0.776
local terms energy: -50.549968
where:
bonds (distance) C4'-P energy: -11.884
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -5.400
flat angles P-C4'-P energy: -5.967
tors. eta vs tors. theta energy: -7.744
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -96.023244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.181403 (E_RNA)
where:
Base-Base interactions energy: -52.464
where: short stacking energy: -9.598
Base-Backbone interact. energy: -0.354
local terms energy: -55.363365
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -18.032
flat angles C4'-P-C4' energy: -11.018
flat angles P-C4'-P energy: -8.659
tors. eta vs tors. theta energy: 0.635
Dist. restrs. and SS energy: 12.158 (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: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -278.063238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.063238 (E_RNA)
where:
Base-Base interactions energy: -181.295
where: short stacking energy: -85.711
Base-Backbone interact. energy: -0.001
local terms energy: -96.767175
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -26.969
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: 7
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -231.041292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.041292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.340104 (E_RNA)
where:
Base-Base interactions energy: -148.284
where: short stacking energy: -63.002
Base-Backbone interact. energy: -0.500
local terms energy: -84.465787
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -18.569
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -199.491397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.491397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.682601 (E_RNA)
where:
Base-Base interactions energy: -130.864
where: short stacking energy: -59.914
Base-Backbone interact. energy: -0.148
local terms energy: -70.873737
where:
bonds (distance) C4'-P energy: -20.189
bonds (distance) P-C4' energy: -15.721
flat angles C4'-P-C4' energy: -11.167
flat angles P-C4'-P energy: -8.722
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -201.675011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.675011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.395721 (E_RNA)
where:
Base-Base interactions energy: -135.221
where: short stacking energy: -54.434
Base-Backbone interact. energy: 0.640
local terms energy: -69.796813
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -7.098
tors. eta vs tors. theta energy: -13.858
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -161.894866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.342188 (E_RNA)
where:
Base-Base interactions energy: -98.415
where: short stacking energy: -32.626
Base-Backbone interact. energy: -0.658
local terms energy: -66.269326
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -10.572
tors. eta vs tors. theta energy: -7.962
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -189.094262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.094262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.177915 (E_RNA)
where:
Base-Base interactions energy: -120.523
where: short stacking energy: -46.115
Base-Backbone interact. energy: -0.429
local terms energy: -69.751355
where:
bonds (distance) C4'-P energy: -12.864
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -7.180
tors. eta vs tors. theta energy: -13.435
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -135.957613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.957613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.674227 (E_RNA)
where:
Base-Base interactions energy: -82.202
where: short stacking energy: -37.735
Base-Backbone interact. energy: -0.775
local terms energy: -58.092947
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -9.411
flat angles P-C4'-P energy: -5.898
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 4.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -83.944095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.944095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.560183 (E_RNA)
where:
Base-Base interactions energy: -51.045
where: short stacking energy: -7.243
Base-Backbone interact. energy: -0.572
local terms energy: -42.289904
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -4.446
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: 2.806
Dist. restrs. and SS energy: 9.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -265.305567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.305567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.617013 (E_RNA)
where:
Base-Base interactions energy: -177.064
where: short stacking energy: -79.769
Base-Backbone interact. energy: -0.003
local terms energy: -88.549757
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -17.718
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -27.857
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -234.129384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.129384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.132760 (E_RNA)
where:
Base-Base interactions energy: -155.356
where: short stacking energy: -67.025
Base-Backbone interact. energy: 0.438
local terms energy: -79.868060
where:
bonds (distance) C4'-P energy: -13.454
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -17.599
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -194.736208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.736208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.443627 (E_RNA)
where:
Base-Base interactions energy: -121.708
where: short stacking energy: -44.882
Base-Backbone interact. energy: -0.090
local terms energy: -74.656497
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -16.349
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -180.058436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.058436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.529051 (E_RNA)
where:
Base-Base interactions energy: -120.565
where: short stacking energy: -47.319
Base-Backbone interact. energy: 0.197
local terms energy: -61.334146
where:
bonds (distance) C4'-P energy: -12.578
bonds (distance) P-C4' energy: -18.204
flat angles C4'-P-C4' energy: -11.219
flat angles P-C4'-P energy: -6.947
tors. eta vs tors. theta energy: -12.386
Dist. restrs. and SS energy: 1.471 (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: 442
Temperature: 1.157143
Total energy: -194.877981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.877981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.013257 (E_RNA)
where:
Base-Base interactions energy: -132.967
where: short stacking energy: -57.510
Base-Backbone interact. energy: -0.004
local terms energy: -62.042948
where:
bonds (distance) C4'-P energy: -9.212
bonds (distance) P-C4' energy: -13.481
flat angles C4'-P-C4' energy: -14.455
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -14.968
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -170.823479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.823479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.080399 (E_RNA)
where:
Base-Base interactions energy: -113.057
where: short stacking energy: -36.877
Base-Backbone interact. energy: 0.383
local terms energy: -61.116295
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -11.076
tors. eta vs tors. theta energy: -5.829
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -144.110948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.110948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.783320 (E_RNA)
where:
Base-Base interactions energy: -82.209
where: short stacking energy: -34.272
Base-Backbone interact. energy: 0.006
local terms energy: -67.748399
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -5.755
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -81.448014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.448014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.166546 (E_RNA)
where:
Base-Base interactions energy: -46.998
where: short stacking energy: -18.559
Base-Backbone interact. energy: -0.588
local terms energy: -45.580711
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -5.717
flat angles P-C4'-P energy: -6.462
tors. eta vs tors. theta energy: 0.927
Dist. restrs. and SS energy: 11.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -265.715280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.093518 (E_RNA)
where:
Base-Base interactions energy: -174.757
where: short stacking energy: -87.429
Base-Backbone interact. energy: -0.002
local terms energy: -91.333559
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -18.780
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -25.135
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -227.174095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.174095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.487988 (E_RNA)
where:
Base-Base interactions energy: -150.224
where: short stacking energy: -66.080
Base-Backbone interact. energy: -0.439
local terms energy: -79.034956
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -15.255
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -203.307047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.307047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.315342 (E_RNA)
where:
Base-Base interactions energy: -131.924
where: short stacking energy: -60.757
Base-Backbone interact. energy: -0.103
local terms energy: -72.287885
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -14.146
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -13.875
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -192.011176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.011176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.094915 (E_RNA)
where:
Base-Base interactions energy: -131.258
where: short stacking energy: -49.558
Base-Backbone interact. energy: -0.087
local terms energy: -60.946714
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -14.488
flat angles P-C4'-P energy: -5.757
tors. eta vs tors. theta energy: -12.932
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -179.741578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.741578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.449372 (E_RNA)
where:
Base-Base interactions energy: -118.140
where: short stacking energy: -52.370
Base-Backbone interact. energy: -0.129
local terms energy: -66.330522
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -11.531
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -11.400
Dist. restrs. and SS energy: 2.708 (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: 443
Temperature: 1.221429
Total energy: -158.669630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.669630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.438247 (E_RNA)
where:
Base-Base interactions energy: -97.440
where: short stacking energy: -34.058
Base-Backbone interact. energy: -0.520
local terms energy: -64.958648
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -13.270
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 3.769 (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: 5
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -168.265230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.183595 (E_RNA)
where:
Base-Base interactions energy: -118.960
where: short stacking energy: -42.193
Base-Backbone interact. energy: -0.089
local terms energy: -50.433591
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -12.246
flat angles C4'-P-C4' energy: -8.075
flat angles P-C4'-P energy: -5.341
tors. eta vs tors. theta energy: -10.680
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -56.270820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.270820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -69.270527 (E_RNA)
where:
Base-Base interactions energy: -30.900
where: short stacking energy: -23.188
Base-Backbone interact. energy: -0.310
local terms energy: -38.370781
where:
bonds (distance) C4'-P energy: -9.826
bonds (distance) P-C4' energy: -16.896
flat angles C4'-P-C4' energy: -7.587
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: 1.403
Dist. restrs. and SS energy: 13.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -270.538912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.538912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.610570 (E_RNA)
where:
Base-Base interactions energy: -175.967
where: short stacking energy: -86.682
Base-Backbone interact. energy: -0.003
local terms energy: -94.640953
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -27.482
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -226.184576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.284036 (E_RNA)
where:
Base-Base interactions energy: -152.894
where: short stacking energy: -61.559
Base-Backbone interact. energy: 0.092
local terms energy: -73.564603
where:
bonds (distance) C4'-P energy: -15.201
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -15.118
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -13.609
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -207.241706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.241706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.311893 (E_RNA)
where:
Base-Base interactions energy: -140.570
where: short stacking energy: -60.294
Base-Backbone interact. energy: -0.121
local terms energy: -66.621063
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -10.151
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -12.514
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: 4
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -196.867654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.867654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.317620 (E_RNA)
where:
Base-Base interactions energy: -126.101
where: short stacking energy: -49.911
Base-Backbone interact. energy: -0.257
local terms energy: -73.308550
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -15.803
flat angles P-C4'-P energy: -11.304
tors. eta vs tors. theta energy: -14.305
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -195.371058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.371058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.648907 (E_RNA)
where:
Base-Base interactions energy: -130.150
where: short stacking energy: -53.461
Base-Backbone interact. energy: -0.096
local terms energy: -66.621692
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -11.578
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -13.378
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -176.400254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.400254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.781652 (E_RNA)
where:
Base-Base interactions energy: -112.047
where: short stacking energy: -36.122
Base-Backbone interact. energy: 0.224
local terms energy: -65.958693
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -12.538
flat angles C4'-P-C4' energy: -13.135
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -9.468
Dist. restrs. and SS energy: 1.381 (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: 5
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -168.890876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.890876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.805672 (E_RNA)
where:
Base-Base interactions energy: -110.438
where: short stacking energy: -34.109
Base-Backbone interact. energy: -0.504
local terms energy: -59.997366
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -11.148
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -10.376
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -79.534877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.534877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.108345 (E_RNA)
where:
Base-Base interactions energy: -47.334
where: short stacking energy: -17.444
Base-Backbone interact. energy: -0.298
local terms energy: -51.476483
where:
bonds (distance) C4'-P energy: -15.515
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -11.511
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: -0.971
Dist. restrs. and SS energy: 19.573 (S_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: 445
Temperature: 0.900000
Total energy: -277.726889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.767129 (E_RNA)
where:
Base-Base interactions energy: -186.184
where: short stacking energy: -89.996
Base-Backbone interact. energy: -0.002
local terms energy: -91.580989
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -224.048786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.702853 (E_RNA)
where:
Base-Base interactions energy: -144.329
where: short stacking energy: -60.071
Base-Backbone interact. energy: -0.387
local terms energy: -79.987162
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -16.996
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -14.482
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -209.773727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.773727 (E_RNA)
where:
Base-Base interactions energy: -144.217
where: short stacking energy: -54.869
Base-Backbone interact. energy: -0.523
local terms energy: -65.033532
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -12.079
flat angles C4'-P-C4' energy: -10.349
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -14.412
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: 1
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -207.964122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.964122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.601891 (E_RNA)
where:
Base-Base interactions energy: -135.937
where: short stacking energy: -57.167
Base-Backbone interact. energy: 0.327
local terms energy: -74.451469
where:
bonds (distance) C4'-P energy: -13.982
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -14.726
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -186.942281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.942281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.597790 (E_RNA)
where:
Base-Base interactions energy: -121.932
where: short stacking energy: -45.333
Base-Backbone interact. energy: -0.317
local terms energy: -69.634804
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -11.110
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -171.578939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.578939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.775698 (E_RNA)
where:
Base-Base interactions energy: -116.227
where: short stacking energy: -40.670
Base-Backbone interact. energy: -0.601
local terms energy: -55.947986
where:
bonds (distance) C4'-P energy: -14.768
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -7.200
flat angles P-C4'-P energy: -8.228
tors. eta vs tors. theta energy: -8.891
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -171.508309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.508309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.001002 (E_RNA)
where:
Base-Base interactions energy: -122.183
where: short stacking energy: -38.093
Base-Backbone interact. energy: -0.293
local terms energy: -49.731355
where:
bonds (distance) C4'-P energy: -6.800
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -8.507
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -12.589
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -75.448011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.448011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.150913 (E_RNA)
where:
Base-Base interactions energy: -37.355
where: short stacking energy: -26.199
Base-Backbone interact. energy: -0.689
local terms energy: -52.149444
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: 1.748
Dist. restrs. and SS energy: 14.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -271.040722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.301610 (E_RNA)
where:
Base-Base interactions energy: -172.636
where: short stacking energy: -84.283
Base-Backbone interact. energy: -0.008
local terms energy: -98.657817
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -17.600
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -28.500
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: 7
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -218.714888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.714888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.962153 (E_RNA)
where:
Base-Base interactions energy: -150.000
where: short stacking energy: -57.232
Base-Backbone interact. energy: 0.069
local terms energy: -69.031418
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -12.328
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -16.893
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: 1
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -211.062741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.370939 (E_RNA)
where:
Base-Base interactions energy: -137.725
where: short stacking energy: -51.276
Base-Backbone interact. energy: -0.114
local terms energy: -73.532346
where:
bonds (distance) C4'-P energy: -11.371
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -16.083
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -16.299
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -200.930818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.930818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.359373 (E_RNA)
where:
Base-Base interactions energy: -139.014
where: short stacking energy: -58.130
Base-Backbone interact. energy: 0.251
local terms energy: -62.597315
where:
bonds (distance) C4'-P energy: -10.801
bonds (distance) P-C4' energy: -17.139
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -10.496
tors. eta vs tors. theta energy: -10.067
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -196.366810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.107386 (E_RNA)
where:
Base-Base interactions energy: -129.652
where: short stacking energy: -52.841
Base-Backbone interact. energy: -0.465
local terms energy: -69.102047
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -14.008
flat angles C4'-P-C4' energy: -15.527
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -17.045
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -192.500058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.500058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.828333 (E_RNA)
where:
Base-Base interactions energy: -136.281
where: short stacking energy: -47.740
Base-Backbone interact. energy: -1.242
local terms energy: -56.887437
where:
bonds (distance) C4'-P energy: -9.429
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -11.708
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -9.971
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -176.889608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.485061 (E_RNA)
where:
Base-Base interactions energy: -128.692
where: short stacking energy: -42.472
Base-Backbone interact. energy: 1.002
local terms energy: -49.794581
where:
bonds (distance) C4'-P energy: -9.922
bonds (distance) P-C4' energy: -14.714
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -0.326
tors. eta vs tors. theta energy: -11.112
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -96.976065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.976065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.255253 (E_RNA)
where:
Base-Base interactions energy: -49.015
where: short stacking energy: -21.557
Base-Backbone interact. energy: -0.411
local terms energy: -54.828581
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -9.004
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -4.030
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: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -276.587468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.587468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.607226 (E_RNA)
where:
Base-Base interactions energy: -185.101
where: short stacking energy: -88.148
Base-Backbone interact. energy: -0.000
local terms energy: -91.505898
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -26.094
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: 1
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -227.012522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.012522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.268849 (E_RNA)
where:
Base-Base interactions energy: -145.839
where: short stacking energy: -60.031
Base-Backbone interact. energy: -0.100
local terms energy: -81.714377
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -17.968
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -215.148632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.148632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.232586 (E_RNA)
where:
Base-Base interactions energy: -140.341
where: short stacking energy: -52.427
Base-Backbone interact. energy: -0.390
local terms energy: -74.501332
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -12.248
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -15.202
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -195.743121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.743121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.923042 (E_RNA)
where:
Base-Base interactions energy: -134.783
where: short stacking energy: -56.029
Base-Backbone interact. energy: -0.231
local terms energy: -60.908848
where:
bonds (distance) C4'-P energy: -15.235
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -14.532
flat angles P-C4'-P energy: -0.731
tors. eta vs tors. theta energy: -12.804
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: 5, replica: 4
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -194.991458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.956606 (E_RNA)
where:
Base-Base interactions energy: -126.084
where: short stacking energy: -48.059
Base-Backbone interact. energy: -0.227
local terms energy: -70.489296
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -14.285
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -7.242
tors. eta vs tors. theta energy: -17.534
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -188.589956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.589956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.581118 (E_RNA)
where:
Base-Base interactions energy: -125.210
where: short stacking energy: -46.440
Base-Backbone interact. energy: 0.341
local terms energy: -65.901912
where:
bonds (distance) C4'-P energy: -15.134
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -11.072
flat angles P-C4'-P energy: -8.833
tors. eta vs tors. theta energy: -13.155
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -175.524615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.373240 (E_RNA)
where:
Base-Base interactions energy: -118.615
where: short stacking energy: -41.584
Base-Backbone interact. energy: -0.570
local terms energy: -57.961727
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -12.340
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -5.545
tors. eta vs tors. theta energy: -10.793
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -66.373178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.543520 (E_RNA)
where:
Base-Base interactions energy: -30.355
where: short stacking energy: -13.645
Base-Backbone interact. energy: -0.227
local terms energy: -48.961274
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -22.022
flat angles C4'-P-C4' energy: -9.758
flat angles P-C4'-P energy: -6.615
tors. eta vs tors. theta energy: 3.981
Dist. restrs. and SS energy: 13.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -275.356269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.617793 (E_RNA)
where:
Base-Base interactions energy: -182.718
where: short stacking energy: -89.260
Base-Backbone interact. energy: -0.000
local terms energy: -92.899430
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -16.205
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -27.816
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: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -234.512466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.512466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.571657 (E_RNA)
where:
Base-Base interactions energy: -159.566
where: short stacking energy: -71.535
Base-Backbone interact. energy: -0.159
local terms energy: -75.116377
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -14.782
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -10.112
tors. eta vs tors. theta energy: -20.641
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -216.834156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.834156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.275554 (E_RNA)
where:
Base-Base interactions energy: -140.051
where: short stacking energy: -58.737
Base-Backbone interact. energy: -0.383
local terms energy: -76.841699
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -18.155
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -16.751
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -187.608946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.608946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.792575 (E_RNA)
where:
Base-Base interactions energy: -130.066
where: short stacking energy: -51.332
Base-Backbone interact. energy: -0.278
local terms energy: -58.447900
where:
bonds (distance) C4'-P energy: -10.916
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -11.063
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -11.812
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -203.787378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.221966 (E_RNA)
where:
Base-Base interactions energy: -124.570
where: short stacking energy: -56.768
Base-Backbone interact. energy: -0.339
local terms energy: -79.312670
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -17.016
flat angles C4'-P-C4' energy: -14.558
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -173.794845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.794845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.619342 (E_RNA)
where:
Base-Base interactions energy: -115.114
where: short stacking energy: -40.623
Base-Backbone interact. energy: -0.389
local terms energy: -59.116384
where:
bonds (distance) C4'-P energy: -12.252
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -5.575
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -143.021438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.021438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.725137 (E_RNA)
where:
Base-Base interactions energy: -91.994
where: short stacking energy: -33.129
Base-Backbone interact. energy: -0.370
local terms energy: -57.360882
where:
bonds (distance) C4'-P energy: -11.401
bonds (distance) P-C4' energy: -17.283
flat angles C4'-P-C4' energy: -13.494
flat angles P-C4'-P energy: -9.057
tors. eta vs tors. theta energy: -6.126
Dist. restrs. and SS energy: 6.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -73.392098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.771705 (E_RNA)
where:
Base-Base interactions energy: -44.084
where: short stacking energy: -17.067
Base-Backbone interact. energy: -0.427
local terms energy: -40.259758
where:
bonds (distance) C4'-P energy: -11.035
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -8.450
flat angles P-C4'-P energy: -5.047
tors. eta vs tors. theta energy: 1.115
Dist. restrs. and SS energy: 11.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -275.653474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.653474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.966489 (E_RNA)
where:
Base-Base interactions energy: -179.080
where: short stacking energy: -88.507
Base-Backbone interact. energy: -0.008
local terms energy: -96.878235
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -19.440
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -28.662
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: 2, replica: 1
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -222.994232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.994232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.303880 (E_RNA)
where:
Base-Base interactions energy: -147.896
where: short stacking energy: -64.828
Base-Backbone interact. energy: -0.276
local terms energy: -75.132624
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -15.929
flat angles C4'-P-C4' energy: -15.178
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -19.534
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: 3, replica: 7
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -208.417503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.417503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.588095 (E_RNA)
where:
Base-Base interactions energy: -134.617
where: short stacking energy: -55.962
Base-Backbone interact. energy: -0.167
local terms energy: -74.473187
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -12.823
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -16.073
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -221.522395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.522395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.817719 (E_RNA)
where:
Base-Base interactions energy: -140.773
where: short stacking energy: -63.782
Base-Backbone interact. energy: -0.635
local terms energy: -80.409102
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -18.250
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: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -184.432334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.019878 (E_RNA)
where:
Base-Base interactions energy: -116.338
where: short stacking energy: -47.717
Base-Backbone interact. energy: -0.213
local terms energy: -70.469019
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -142.870398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.870398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.648974 (E_RNA)
where:
Base-Base interactions energy: -101.035
where: short stacking energy: -28.495
Base-Backbone interact. energy: -0.052
local terms energy: -43.331932
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -13.929
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -5.896
tors. eta vs tors. theta energy: 4.354
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -183.926577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.926577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.002274 (E_RNA)
where:
Base-Base interactions energy: -124.234
where: short stacking energy: -47.773
Base-Backbone interact. energy: -0.365
local terms energy: -59.403027
where:
bonds (distance) C4'-P energy: -10.372
bonds (distance) P-C4' energy: -13.875
flat angles C4'-P-C4' energy: -15.072
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -9.665
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: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -116.365280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.365280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.972117 (E_RNA)
where:
Base-Base interactions energy: -74.861
where: short stacking energy: -24.930
Base-Backbone interact. energy: -0.257
local terms energy: -47.854022
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -10.481
flat angles P-C4'-P energy: -8.983
tors. eta vs tors. theta energy: -4.716
Dist. restrs. and SS energy: 6.607 (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: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -271.360001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.521048 (E_RNA)
where:
Base-Base interactions energy: -182.583
where: short stacking energy: -88.113
Base-Backbone interact. energy: -0.001
local terms energy: -89.007324
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -19.294
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -26.984
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -227.290828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.290828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.335287 (E_RNA)
where:
Base-Base interactions energy: -153.809
where: short stacking energy: -64.045
Base-Backbone interact. energy: 0.300
local terms energy: -73.954746
where:
bonds (distance) C4'-P energy: -16.028
bonds (distance) P-C4' energy: -9.589
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -10.310
tors. eta vs tors. theta energy: -18.844
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -221.489963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.489963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.775019 (E_RNA)
where:
Base-Base interactions energy: -141.216
where: short stacking energy: -60.416
Base-Backbone interact. energy: -0.154
local terms energy: -81.445417
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -18.781
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -209.086765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.086765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.698447 (E_RNA)
where:
Base-Base interactions energy: -131.581
where: short stacking energy: -49.280
Base-Backbone interact. energy: -0.579
local terms energy: -78.060615
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -12.592
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -187.519420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.198711 (E_RNA)
where:
Base-Base interactions energy: -117.392
where: short stacking energy: -45.820
Base-Backbone interact. energy: 0.105
local terms energy: -70.911868
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -18.899
flat angles P-C4'-P energy: -10.137
tors. eta vs tors. theta energy: -7.260
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -137.021580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.021580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.559749 (E_RNA)
where:
Base-Base interactions energy: -97.191
where: short stacking energy: -31.192
Base-Backbone interact. energy: -1.461
local terms energy: -46.907140
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -13.453
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -0.807
tors. eta vs tors. theta energy: -0.755
Dist. restrs. and SS energy: 8.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -171.143850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.143850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.401571 (E_RNA)
where:
Base-Base interactions energy: -112.934
where: short stacking energy: -40.039
Base-Backbone interact. energy: 0.654
local terms energy: -60.243878
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -18.671
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -7.692
tors. eta vs tors. theta energy: -5.312
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -108.955981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.955981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.115758 (E_RNA)
where:
Base-Base interactions energy: -72.961
where: short stacking energy: -27.403
Base-Backbone interact. energy: -0.156
local terms energy: -49.371376
where:
bonds (distance) C4'-P energy: -14.238
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -12.680
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -0.659
Dist. restrs. and SS energy: 11.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -278.261125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.261125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.569604 (E_RNA)
where:
Base-Base interactions energy: -183.613
where: short stacking energy: -88.936
Base-Backbone interact. energy: -0.000
local terms energy: -95.674563
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -28.196
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -236.467189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.467189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.700205 (E_RNA)
where:
Base-Base interactions energy: -156.193
where: short stacking energy: -72.639
Base-Backbone interact. energy: -0.286
local terms energy: -80.221213
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -12.535
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -21.576
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: 1
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -217.543403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.696248 (E_RNA)
where:
Base-Base interactions energy: -144.395
where: short stacking energy: -66.041
Base-Backbone interact. energy: -0.042
local terms energy: -73.259031
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -14.953
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: 7
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -209.930937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.930937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.082095 (E_RNA)
where:
Base-Base interactions energy: -139.592
where: short stacking energy: -59.471
Base-Backbone interact. energy: -0.335
local terms energy: -70.714138
where:
bonds (distance) C4'-P energy: -12.049
bonds (distance) P-C4' energy: -19.419
flat angles C4'-P-C4' energy: -11.008
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -19.639
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -173.869637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.869637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.954808 (E_RNA)
where:
Base-Base interactions energy: -116.772
where: short stacking energy: -40.191
Base-Backbone interact. energy: -0.394
local terms energy: -56.788137
where:
bonds (distance) C4'-P energy: -6.710
bonds (distance) P-C4' energy: -17.763
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -6.081
tors. eta vs tors. theta energy: -8.438
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: 6, replica: 5
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -165.724052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.724052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.076813 (E_RNA)
where:
Base-Base interactions energy: -113.774
where: short stacking energy: -42.365
Base-Backbone interact. energy: -0.226
local terms energy: -54.572292
where:
bonds (distance) C4'-P energy: -10.065
bonds (distance) P-C4' energy: -16.859
flat angles C4'-P-C4' energy: -11.381
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -5.149
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -109.817266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.817266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.904176 (E_RNA)
where:
Base-Base interactions energy: -82.189
where: short stacking energy: -22.925
Base-Backbone interact. energy: -0.845
local terms energy: -33.870264
where:
bonds (distance) C4'-P energy: -12.382
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -7.690
flat angles P-C4'-P energy: 0.489
tors. eta vs tors. theta energy: 3.109
Dist. restrs. and SS energy: 7.087 (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: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -99.057785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.057785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.893311 (E_RNA)
where:
Base-Base interactions energy: -70.019
where: short stacking energy: -20.353
Base-Backbone interact. energy: -0.448
local terms energy: -36.426840
where:
bonds (distance) C4'-P energy: -16.501
bonds (distance) P-C4' energy: -9.837
flat angles C4'-P-C4' energy: -9.741
flat angles P-C4'-P energy: -3.729
tors. eta vs tors. theta energy: 3.382
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -280.400957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.400957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.481639 (E_RNA)
where:
Base-Base interactions energy: -187.973
where: short stacking energy: -89.496
Base-Backbone interact. energy: -0.003
local terms energy: -93.798499
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -12.518
tors. eta vs tors. theta energy: -26.930
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -231.403795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.403795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.425107 (E_RNA)
where:
Base-Base interactions energy: -154.556
where: short stacking energy: -70.948
Base-Backbone interact. energy: -0.160
local terms energy: -76.709736
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -9.854
tors. eta vs tors. theta energy: -21.277
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -219.430262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.430262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.906215 (E_RNA)
where:
Base-Base interactions energy: -147.391
where: short stacking energy: -60.936
Base-Backbone interact. energy: -0.524
local terms energy: -71.990857
where:
bonds (distance) C4'-P energy: -8.758
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -15.298
flat angles P-C4'-P energy: -14.608
tors. eta vs tors. theta energy: -15.739
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -203.769222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.064259 (E_RNA)
where:
Base-Base interactions energy: -136.595
where: short stacking energy: -63.848
Base-Backbone interact. energy: -0.292
local terms energy: -67.176494
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -13.141
flat angles P-C4'-P energy: -7.881
tors. eta vs tors. theta energy: -14.161
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: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -184.968011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.968011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.617588 (E_RNA)
where:
Base-Base interactions energy: -131.807
where: short stacking energy: -51.221
Base-Backbone interact. energy: -0.142
local terms energy: -54.475454
where:
bonds (distance) C4'-P energy: -9.513
bonds (distance) P-C4' energy: -13.159
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -6.996
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -178.164072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.164072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.249823 (E_RNA)
where:
Base-Base interactions energy: -119.810
where: short stacking energy: -43.109
Base-Backbone interact. energy: -0.460
local terms energy: -57.979870
where:
bonds (distance) C4'-P energy: -10.454
bonds (distance) P-C4' energy: -14.432
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -7.565
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -123.973072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.973072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.772499 (E_RNA)
where:
Base-Base interactions energy: -72.474
where: short stacking energy: -22.270
Base-Backbone interact. energy: -0.647
local terms energy: -58.651849
where:
bonds (distance) C4'-P energy: -16.795
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -9.323
tors. eta vs tors. theta energy: -3.719
Dist. restrs. and SS energy: 7.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -87.584038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.590812 (E_RNA)
where:
Base-Base interactions energy: -49.123
where: short stacking energy: -21.585
Base-Backbone interact. energy: -0.884
local terms energy: -47.583843
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -14.295
flat angles C4'-P-C4' energy: -12.075
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: 4.266
Dist. restrs. and SS energy: 10.007 (S_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: 453
Temperature: 0.900000
Total energy: -278.404453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.404453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.490240 (E_RNA)
where:
Base-Base interactions energy: -187.693
where: short stacking energy: -91.102
Base-Backbone interact. energy: -0.000
local terms energy: -91.017301
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -27.890
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -232.082999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.082999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.306660 (E_RNA)
where:
Base-Base interactions energy: -153.160
where: short stacking energy: -71.092
Base-Backbone interact. energy: -0.005
local terms energy: -79.325043
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -21.132
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -214.909321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.392635 (E_RNA)
where:
Base-Base interactions energy: -140.684
where: short stacking energy: -58.661
Base-Backbone interact. energy: -0.729
local terms energy: -73.979408
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -18.398
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: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -208.226932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.226932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.365062 (E_RNA)
where:
Base-Base interactions energy: -132.725
where: short stacking energy: -54.344
Base-Backbone interact. energy: -0.043
local terms energy: -75.596658
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -10.685
tors. eta vs tors. theta energy: -14.945
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -182.961093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.881306 (E_RNA)
where:
Base-Base interactions energy: -118.911
where: short stacking energy: -45.419
Base-Backbone interact. energy: -0.040
local terms energy: -68.743770
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -11.573
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.813 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -170.566062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.566062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.967759 (E_RNA)
where:
Base-Base interactions energy: -118.423
where: short stacking energy: -43.058
Base-Backbone interact. energy: -0.414
local terms energy: -52.130842
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -14.021
flat angles P-C4'-P energy: -1.455
tors. eta vs tors. theta energy: -6.500
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: 2
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -149.411209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.607764 (E_RNA)
where:
Base-Base interactions energy: -99.784
where: short stacking energy: -26.402
Base-Backbone interact. energy: -0.263
local terms energy: -51.005308
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -11.771
flat angles C4'-P-C4' energy: -12.932
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: 1.344
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -98.365833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.365833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.857187 (E_RNA)
where:
Base-Base interactions energy: -67.539
where: short stacking energy: -25.471
Base-Backbone interact. energy: -1.926
local terms energy: -37.710462
where:
bonds (distance) C4'-P energy: -10.831
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -4.924
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: 3.177
Dist. restrs. and SS energy: 8.491 (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: 3
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -276.170677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.170677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.350709 (E_RNA)
where:
Base-Base interactions energy: -183.906
where: short stacking energy: -88.192
Base-Backbone interact. energy: -0.000
local terms energy: -92.444350
where:
bonds (distance) C4'-P energy: -15.522
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -18.907
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -27.259
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: 2, replica: 4
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -234.970272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.294349 (E_RNA)
where:
Base-Base interactions energy: -155.836
where: short stacking energy: -70.501
Base-Backbone interact. energy: -0.276
local terms energy: -79.430524
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -9.160
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -21.171
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -224.503292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.503292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.213988 (E_RNA)
where:
Base-Base interactions energy: -148.175
where: short stacking energy: -63.198
Base-Backbone interact. energy: -0.703
local terms energy: -76.335629
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -13.584
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: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -213.405189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.405189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.811135 (E_RNA)
where:
Base-Base interactions energy: -140.478
where: short stacking energy: -57.360
Base-Backbone interact. energy: -0.002
local terms energy: -74.788691
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -13.925
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -192.707508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.072616 (E_RNA)
where:
Base-Base interactions energy: -119.940
where: short stacking energy: -45.739
Base-Backbone interact. energy: 0.675
local terms energy: -74.595718
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -14.717
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -13.127
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -171.084413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.084413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.685338 (E_RNA)
where:
Base-Base interactions energy: -123.591
where: short stacking energy: -48.293
Base-Backbone interact. energy: -0.228
local terms energy: -54.865864
where:
bonds (distance) C4'-P energy: -12.850
bonds (distance) P-C4' energy: -10.941
flat angles C4'-P-C4' energy: -10.295
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -11.419
Dist. restrs. and SS energy: 7.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -140.886582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.886582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.367021 (E_RNA)
where:
Base-Base interactions energy: -99.607
where: short stacking energy: -35.842
Base-Backbone interact. energy: 0.057
local terms energy: -44.426946
where:
bonds (distance) C4'-P energy: -6.679
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -4.261
tors. eta vs tors. theta energy: -0.618
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -114.858119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.858119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.926714 (E_RNA)
where:
Base-Base interactions energy: -71.853
where: short stacking energy: -28.141
Base-Backbone interact. energy: 0.113
local terms energy: -54.187646
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -9.860
flat angles C4'-P-C4' energy: -15.891
flat angles P-C4'-P energy: -6.722
tors. eta vs tors. theta energy: -8.237
Dist. restrs. and SS energy: 11.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -273.259841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.259841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.484676 (E_RNA)
where:
Base-Base interactions energy: -181.281
where: short stacking energy: -87.046
Base-Backbone interact. energy: -0.002
local terms energy: -92.201950
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -9.166
tors. eta vs tors. theta energy: -26.895
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -246.644666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.644666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.761768 (E_RNA)
where:
Base-Base interactions energy: -164.600
where: short stacking energy: -77.732
Base-Backbone interact. energy: -0.209
local terms energy: -81.988159
where:
bonds (distance) C4'-P energy: -15.141
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -10.409
tors. eta vs tors. theta energy: -22.134
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -213.552362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.029563 (E_RNA)
where:
Base-Base interactions energy: -142.317
where: short stacking energy: -63.085
Base-Backbone interact. energy: -0.253
local terms energy: -71.458743
where:
bonds (distance) C4'-P energy: -13.404
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -21.199
flat angles P-C4'-P energy: -9.787
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -205.833374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.833374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.957579 (E_RNA)
where:
Base-Base interactions energy: -142.953
where: short stacking energy: -55.885
Base-Backbone interact. energy: 0.426
local terms energy: -65.253281
where:
bonds (distance) C4'-P energy: -12.165
bonds (distance) P-C4' energy: -12.619
flat angles C4'-P-C4' energy: -16.527
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -12.983
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -159.144454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.144454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.971400 (E_RNA)
where:
Base-Base interactions energy: -112.366
where: short stacking energy: -32.628
Base-Backbone interact. energy: 1.907
local terms energy: -53.026809
where:
bonds (distance) C4'-P energy: -11.893
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -7.512
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -4.367
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -168.472624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.107406 (E_RNA)
where:
Base-Base interactions energy: -119.783
where: short stacking energy: -37.929
Base-Backbone interact. energy: 0.246
local terms energy: -51.839654
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -13.147
flat angles C4'-P-C4' energy: -8.902
flat angles P-C4'-P energy: -10.090
tors. eta vs tors. theta energy: -5.780
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -169.030637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.625029 (E_RNA)
where:
Base-Base interactions energy: -114.381
where: short stacking energy: -41.827
Base-Backbone interact. energy: 0.512
local terms energy: -57.756574
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -8.729
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -11.989
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -77.715253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.048742 (E_RNA)
where:
Base-Base interactions energy: -36.863
where: short stacking energy: -8.097
Base-Backbone interact. energy: -0.210
local terms energy: -50.271601
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -19.055
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: 2.654
Dist. restrs. and SS energy: 9.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -245.868533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.868533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.569041 (E_RNA)
where:
Base-Base interactions energy: -156.840
where: short stacking energy: -74.984
Base-Backbone interact. energy: -0.130
local terms energy: -90.038396
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -22.757
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -276.239016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.239016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.329918 (E_RNA)
where:
Base-Base interactions energy: -181.205
where: short stacking energy: -85.914
Base-Backbone interact. energy: -0.001
local terms energy: -95.591057
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -27.647
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -222.565247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.565247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.580444 (E_RNA)
where:
Base-Base interactions energy: -147.292
where: short stacking energy: -65.411
Base-Backbone interact. energy: -0.080
local terms energy: -76.246574
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -18.676
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -209.035650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.035650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.245368 (E_RNA)
where:
Base-Base interactions energy: -137.906
where: short stacking energy: -64.969
Base-Backbone interact. energy: 0.474
local terms energy: -71.813364
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -15.318
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -13.065
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -184.335107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.335107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.885321 (E_RNA)
where:
Base-Base interactions energy: -125.559
where: short stacking energy: -47.892
Base-Backbone interact. energy: -0.465
local terms energy: -58.966357
where:
bonds (distance) C4'-P energy: -9.743
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -10.421
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -11.070
Dist. restrs. and SS energy: 0.550 (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: 5
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -190.127653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.127653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.701075 (E_RNA)
where:
Base-Base interactions energy: -128.078
where: short stacking energy: -51.862
Base-Backbone interact. energy: -0.209
local terms energy: -63.078871
where:
bonds (distance) C4'-P energy: -12.105
bonds (distance) P-C4' energy: -12.149
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -11.747
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -170.730476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.730476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.542182 (E_RNA)
where:
Base-Base interactions energy: -113.602
where: short stacking energy: -42.892
Base-Backbone interact. energy: -0.122
local terms energy: -58.818194
where:
bonds (distance) C4'-P energy: -12.821
bonds (distance) P-C4' energy: -12.670
flat angles C4'-P-C4' energy: -15.026
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -9.275
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -85.594150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.594150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.735257 (E_RNA)
where:
Base-Base interactions energy: -51.283
where: short stacking energy: -21.430
Base-Backbone interact. energy: -0.339
local terms energy: -41.113767
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -14.917
flat angles C4'-P-C4' energy: -10.245
flat angles P-C4'-P energy: -1.228
tors. eta vs tors. theta energy: 2.328
Dist. restrs. and SS energy: 7.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -240.808775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.808775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.113995 (E_RNA)
where:
Base-Base interactions energy: -160.038
where: short stacking energy: -73.339
Base-Backbone interact. energy: -0.185
local terms energy: -81.414289
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -18.487
Dist. restrs. and SS energy: 0.305 (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: 457
Temperature: 0.964286
Total energy: -266.418535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.418535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.590524 (E_RNA)
where:
Base-Base interactions energy: -175.323
where: short stacking energy: -87.216
Base-Backbone interact. energy: -0.016
local terms energy: -91.547388
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -19.065
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -24.571
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -216.719057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.831935 (E_RNA)
where:
Base-Base interactions energy: -137.343
where: short stacking energy: -52.472
Base-Backbone interact. energy: -0.014
local terms energy: -79.474758
where:
bonds (distance) C4'-P energy: -12.994
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -15.375
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: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -181.210870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.210870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.044480 (E_RNA)
where:
Base-Base interactions energy: -117.521
where: short stacking energy: -42.083
Base-Backbone interact. energy: -0.317
local terms energy: -65.207762
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -18.747
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -7.514
tors. eta vs tors. theta energy: -5.273
Dist. restrs. and SS energy: 0.834 (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: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -207.345129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.503159 (E_RNA)
where:
Base-Base interactions energy: -131.714
where: short stacking energy: -56.659
Base-Backbone interact. energy: -0.327
local terms energy: -75.462370
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -17.740
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -15.234
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: 5
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -162.056816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.056816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.801246 (E_RNA)
where:
Base-Base interactions energy: -107.227
where: short stacking energy: -36.476
Base-Backbone interact. energy: -0.223
local terms energy: -55.686561
where:
bonds (distance) C4'-P energy: -19.228
bonds (distance) P-C4' energy: -10.038
flat angles C4'-P-C4' energy: -10.639
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -5.015
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -145.011912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.449707 (E_RNA)
where:
Base-Base interactions energy: -97.953
where: short stacking energy: -37.585
Base-Backbone interact. energy: -0.332
local terms energy: -57.803211
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -14.896
flat angles P-C4'-P energy: -7.125
tors. eta vs tors. theta energy: -7.425
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.639 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -82.825598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.825598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.400073 (E_RNA)
where:
Base-Base interactions energy: -43.422
where: short stacking energy: -15.194
Base-Backbone interact. energy: -0.194
local terms energy: -48.784137
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -16.836
flat angles P-C4'-P energy: -0.756
tors. eta vs tors. theta energy: -0.697
Dist. restrs. and SS energy: 9.574 (S_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: 458
Temperature: 0.900000
Total energy: -264.373227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.373227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.491256 (E_RNA)
where:
Base-Base interactions energy: -181.249
where: short stacking energy: -80.604
Base-Backbone interact. energy: -0.000
local terms energy: -83.242173
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -13.992
flat angles C4'-P-C4' energy: -17.718
flat angles P-C4'-P energy: -8.537
tors. eta vs tors. theta energy: -27.745
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: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -241.514636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.514636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.783941 (E_RNA)
where:
Base-Base interactions energy: -158.390
where: short stacking energy: -76.674
Base-Backbone interact. energy: -0.249
local terms energy: -83.286425
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -19.119
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -218.636933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.636933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.704699 (E_RNA)
where:
Base-Base interactions energy: -147.590
where: short stacking energy: -62.385
Base-Backbone interact. energy: -0.029
local terms energy: -71.085603
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -14.355
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -19.588
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -190.294308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.374161 (E_RNA)
where:
Base-Base interactions energy: -132.064
where: short stacking energy: -49.462
Base-Backbone interact. energy: -0.624
local terms energy: -59.080512
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -8.456
flat angles P-C4'-P energy: -9.833
tors. eta vs tors. theta energy: -7.614
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -214.398317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.398317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.025577 (E_RNA)
where:
Base-Base interactions energy: -143.006
where: short stacking energy: -58.244
Base-Backbone interact. energy: -0.530
local terms energy: -71.489425
where:
bonds (distance) C4'-P energy: -14.307
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -15.935
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: 5
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -181.447128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.447128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.226997 (E_RNA)
where:
Base-Base interactions energy: -120.745
where: short stacking energy: -47.866
Base-Backbone interact. energy: -0.392
local terms energy: -61.090708
where:
bonds (distance) C4'-P energy: -11.753
bonds (distance) P-C4' energy: -11.353
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -9.855
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -159.519710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.519710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.657041 (E_RNA)
where:
Base-Base interactions energy: -111.634
where: short stacking energy: -45.630
Base-Backbone interact. energy: -0.084
local terms energy: -51.652020
where:
bonds (distance) C4'-P energy: -15.655
bonds (distance) P-C4' energy: -8.103
flat angles C4'-P-C4' energy: -8.565
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -77.627763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.627763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.428416 (E_RNA)
where:
Base-Base interactions energy: -56.282
where: short stacking energy: -13.895
Base-Backbone interact. energy: -0.681
local terms energy: -34.465250
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -13.519
flat angles P-C4'-P energy: -0.708
tors. eta vs tors. theta energy: 3.130
Dist. restrs. and SS energy: 13.801 (S_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: -274.427260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.647433 (E_RNA)
where:
Base-Base interactions energy: -183.187
where: short stacking energy: -86.723
Base-Backbone interact. energy: -0.000
local terms energy: -91.460645
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -19.596
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -26.713
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -211.867350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.867350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.165573 (E_RNA)
where:
Base-Base interactions energy: -133.679
where: short stacking energy: -54.101
Base-Backbone interact. energy: -0.029
local terms energy: -78.457532
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -16.303
flat angles C4'-P-C4' energy: -19.136
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -12.574
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: 3, replica: 4
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -233.777367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.777367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.918103 (E_RNA)
where:
Base-Base interactions energy: -156.150
where: short stacking energy: -63.315
Base-Backbone interact. energy: -0.338
local terms energy: -77.430468
where:
bonds (distance) C4'-P energy: -19.095
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -12.978
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -20.374
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -209.003754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.307014 (E_RNA)
where:
Base-Base interactions energy: -144.627
where: short stacking energy: -65.903
Base-Backbone interact. energy: 0.619
local terms energy: -65.299442
where:
bonds (distance) C4'-P energy: -10.547
bonds (distance) P-C4' energy: -9.513
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -17.645
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: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -188.051487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.051487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.356230 (E_RNA)
where:
Base-Base interactions energy: -132.906
where: short stacking energy: -50.603
Base-Backbone interact. energy: -0.811
local terms energy: -55.584282
where:
bonds (distance) C4'-P energy: -10.276
bonds (distance) P-C4' energy: -10.159
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -10.251
tors. eta vs tors. theta energy: -6.495
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -169.419038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.419038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.665081 (E_RNA)
where:
Base-Base interactions energy: -107.714
where: short stacking energy: -43.386
Base-Backbone interact. energy: -0.051
local terms energy: -66.411713
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -11.452
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -10.810
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -178.224360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.224360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.682854 (E_RNA)
where:
Base-Base interactions energy: -113.270
where: short stacking energy: -45.339
Base-Backbone interact. energy: -0.129
local terms energy: -65.283457
where:
bonds (distance) C4'-P energy: -13.214
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -13.044
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -5.962
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -100.134424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.134424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.259985 (E_RNA)
where:
Base-Base interactions energy: -60.058
where: short stacking energy: -30.708
Base-Backbone interact. energy: -0.493
local terms energy: -48.708894
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -16.122
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -1.351
tors. eta vs tors. theta energy: -5.611
Dist. restrs. and SS energy: 9.126 (S_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: 460
Temperature: 0.900000
Total energy: -270.479597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.479597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.559166 (E_RNA)
where:
Base-Base interactions energy: -178.015
where: short stacking energy: -84.179
Base-Backbone interact. energy: -0.000
local terms energy: -92.801377
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -25.900
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -224.222015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.625929 (E_RNA)
where:
Base-Base interactions energy: -142.805
where: short stacking energy: -58.777
Base-Backbone interact. energy: -0.162
local terms energy: -81.658431
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -11.529
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -20.078
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: 3, replica: 4
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -230.938208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.938208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.033665 (E_RNA)
where:
Base-Base interactions energy: -157.464
where: short stacking energy: -66.995
Base-Backbone interact. energy: -0.247
local terms energy: -74.130178
where:
bonds (distance) C4'-P energy: -12.108
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -19.730
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -211.301548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.301548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.100355 (E_RNA)
where:
Base-Base interactions energy: -140.644
where: short stacking energy: -64.423
Base-Backbone interact. energy: 0.060
local terms energy: -71.516848
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -13.562
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -14.199
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -165.690513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.690513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.598740 (E_RNA)
where:
Base-Base interactions energy: -107.770
where: short stacking energy: -37.070
Base-Backbone interact. energy: -0.023
local terms energy: -59.898608
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -12.129
flat angles P-C4'-P energy: -3.930
tors. eta vs tors. theta energy: -12.994
Dist. restrs. and SS energy: 1.908 (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: 460
Temperature: 1.221429
Total energy: -161.840424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.076470 (E_RNA)
where:
Base-Base interactions energy: -117.326
where: short stacking energy: -43.360
Base-Backbone interact. energy: 1.007
local terms energy: -47.912511
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -10.699
flat angles C4'-P-C4' energy: -13.335
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -5.350
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -73.272626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.272626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.673661 (E_RNA)
where:
Base-Base interactions energy: -42.823
where: short stacking energy: -24.852
Base-Backbone interact. energy: -0.334
local terms energy: -45.516377
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -9.782
flat angles P-C4'-P energy: -4.851
tors. eta vs tors. theta energy: 0.255
Dist. restrs. and SS energy: 15.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -172.572751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.572751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.624096 (E_RNA)
where:
Base-Base interactions energy: -114.291
where: short stacking energy: -41.835
Base-Backbone interact. energy: -0.461
local terms energy: -58.871726
where:
bonds (distance) C4'-P energy: -11.634
bonds (distance) P-C4' energy: -12.216
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -10.085
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -278.720394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.751768 (E_RNA)
where:
Base-Base interactions energy: -180.279
where: short stacking energy: -83.677
Base-Backbone interact. energy: -0.000
local terms energy: -98.624841
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -19.427
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -27.785
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -235.368436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.368436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.463652 (E_RNA)
where:
Base-Base interactions energy: -156.510
where: short stacking energy: -71.907
Base-Backbone interact. energy: -0.323
local terms energy: -81.317614
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -11.947
flat angles P-C4'-P energy: -12.492
tors. eta vs tors. theta energy: -23.288
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -230.483118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.483118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.986581 (E_RNA)
where:
Base-Base interactions energy: -160.678
where: short stacking energy: -71.503
Base-Backbone interact. energy: -0.369
local terms energy: -69.939523
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -21.507
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -209.726757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.726757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.856983 (E_RNA)
where:
Base-Base interactions energy: -135.524
where: short stacking energy: -54.865
Base-Backbone interact. energy: -0.350
local terms energy: -74.023171
where:
bonds (distance) C4'-P energy: -18.728
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -15.184
flat angles P-C4'-P energy: -8.007
tors. eta vs tors. theta energy: -18.805
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -176.981078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.981078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.894870 (E_RNA)
where:
Base-Base interactions energy: -117.228
where: short stacking energy: -53.411
Base-Backbone interact. energy: -0.030
local terms energy: -61.965340
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -13.123
flat angles C4'-P-C4' energy: -15.943
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -12.158
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -139.056283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.056283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.836490 (E_RNA)
where:
Base-Base interactions energy: -85.757
where: short stacking energy: -30.271
Base-Backbone interact. energy: -0.055
local terms energy: -60.024168
where:
bonds (distance) C4'-P energy: -10.390
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -16.025
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -5.508
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -98.629170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.670113 (E_RNA)
where:
Base-Base interactions energy: -52.396
where: short stacking energy: -15.027
Base-Backbone interact. energy: 0.467
local terms energy: -53.740727
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -17.533
flat angles C4'-P-C4' energy: -9.627
flat angles P-C4'-P energy: -2.722
tors. eta vs tors. theta energy: -4.788
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -180.989627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.989627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.949977 (E_RNA)
where:
Base-Base interactions energy: -119.770
where: short stacking energy: -49.793
Base-Backbone interact. energy: -0.258
local terms energy: -64.454517
where:
bonds (distance) C4'-P energy: -11.144
bonds (distance) P-C4' energy: -10.341
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -10.816
tors. eta vs tors. theta energy: -14.820
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -285.203166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.203166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.273811 (E_RNA)
where:
Base-Base interactions energy: -190.186
where: short stacking energy: -94.012
Base-Backbone interact. energy: -0.001
local terms energy: -95.086654
where:
bonds (distance) C4'-P energy: -9.086
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -29.239
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -236.124906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.124906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.198188 (E_RNA)
where:
Base-Base interactions energy: -150.766
where: short stacking energy: -68.237
Base-Backbone interact. energy: -0.424
local terms energy: -85.008372
where:
bonds (distance) C4'-P energy: -15.611
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -22.230
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: 7
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -226.807887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.807887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.037943 (E_RNA)
where:
Base-Base interactions energy: -149.729
where: short stacking energy: -66.309
Base-Backbone interact. energy: 0.092
local terms energy: -77.798767
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -17.104
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -222.825824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.825824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.852159 (E_RNA)
where:
Base-Base interactions energy: -145.383
where: short stacking energy: -65.316
Base-Backbone interact. energy: -0.197
local terms energy: -77.271657
where:
bonds (distance) C4'-P energy: -13.458
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -15.026
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -19.901
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: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -167.735029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.735029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.407461 (E_RNA)
where:
Base-Base interactions energy: -111.635
where: short stacking energy: -38.336
Base-Backbone interact. energy: -0.019
local terms energy: -65.739644
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -12.411
flat angles P-C4'-P energy: -9.062
tors. eta vs tors. theta energy: -12.833
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -173.048461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.274029 (E_RNA)
where:
Base-Base interactions energy: -112.914
where: short stacking energy: -42.357
Base-Backbone interact. energy: -0.627
local terms energy: -61.920556
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -12.571
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -4.893
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -189.597950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.482242 (E_RNA)
where:
Base-Base interactions energy: -123.002
where: short stacking energy: -40.855
Base-Backbone interact. energy: -0.469
local terms energy: -67.220553
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -16.416
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -99.053022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.053022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.502961 (E_RNA)
where:
Base-Base interactions energy: -62.268
where: short stacking energy: -27.340
Base-Backbone interact. energy: 2.731
local terms energy: -43.965996
where:
bonds (distance) C4'-P energy: -12.239
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -7.621
flat angles P-C4'-P energy: -4.175
tors. eta vs tors. theta energy: -4.189
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -280.742841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.742841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.965183 (E_RNA)
where:
Base-Base interactions energy: -184.582
where: short stacking energy: -90.517
Base-Backbone interact. energy: -0.001
local terms energy: -96.382474
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -19.177
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -29.286
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: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -239.104950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.938629 (E_RNA)
where:
Base-Base interactions energy: -159.410
where: short stacking energy: -75.639
Base-Backbone interact. energy: -0.397
local terms energy: -81.728772
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -15.443
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -20.196
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -215.785339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.785339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.083880 (E_RNA)
where:
Base-Base interactions energy: -134.752
where: short stacking energy: -53.820
Base-Backbone interact. energy: -0.433
local terms energy: -80.898548
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -19.069
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: 1
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -213.551842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.896108 (E_RNA)
where:
Base-Base interactions energy: -136.810
where: short stacking energy: -59.901
Base-Backbone interact. energy: -0.388
local terms energy: -76.697864
where:
bonds (distance) C4'-P energy: -14.477
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -10.494
tors. eta vs tors. theta energy: -17.993
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -159.485156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.323868 (E_RNA)
where:
Base-Base interactions energy: -103.827
where: short stacking energy: -46.801
Base-Backbone interact. energy: -0.133
local terms energy: -60.851295
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -11.600
flat angles P-C4'-P energy: -4.518
tors. eta vs tors. theta energy: -10.515
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -179.783258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.783258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.036282 (E_RNA)
where:
Base-Base interactions energy: -122.037
where: short stacking energy: -46.661
Base-Backbone interact. energy: -0.532
local terms energy: -61.370394
where:
bonds (distance) C4'-P energy: -13.927
bonds (distance) P-C4' energy: -14.553
flat angles C4'-P-C4' energy: -13.449
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -12.368
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -157.086024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.086024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.224989 (E_RNA)
where:
Base-Base interactions energy: -106.266
where: short stacking energy: -37.157
Base-Backbone interact. energy: 0.171
local terms energy: -54.129422
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -14.188
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -3.734
tors. eta vs tors. theta energy: -5.305
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -90.176581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.176581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.782215 (E_RNA)
where:
Base-Base interactions energy: -67.440
where: short stacking energy: -20.430
Base-Backbone interact. energy: 0.542
local terms energy: -28.509752
where:
bonds (distance) C4'-P energy: -11.185
bonds (distance) P-C4' energy: -10.555
flat angles C4'-P-C4' energy: -1.832
flat angles P-C4'-P energy: -2.859
tors. eta vs tors. theta energy: -2.079
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -276.041442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.041442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.074721 (E_RNA)
where:
Base-Base interactions energy: -184.051
where: short stacking energy: -86.536
Base-Backbone interact. energy: -0.002
local terms energy: -92.021745
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -25.309
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: 464
Temperature: 0.964286
Total energy: -226.499459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.499459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.665574 (E_RNA)
where:
Base-Base interactions energy: -151.694
where: short stacking energy: -70.245
Base-Backbone interact. energy: -0.315
local terms energy: -75.441452
where:
bonds (distance) C4'-P energy: -12.661
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -8.498
tors. eta vs tors. theta energy: -17.576
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -220.567061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.567061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.183278 (E_RNA)
where:
Base-Base interactions energy: -142.284
where: short stacking energy: -62.073
Base-Backbone interact. energy: -0.312
local terms energy: -78.587332
where:
bonds (distance) C4'-P energy: -15.558
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -16.321
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: 4, replica: 1
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -209.534492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.534492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.866009 (E_RNA)
where:
Base-Base interactions energy: -136.885
where: short stacking energy: -59.777
Base-Backbone interact. energy: -0.234
local terms energy: -72.747191
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -12.936
flat angles C4'-P-C4' energy: -14.269
flat angles P-C4'-P energy: -10.754
tors. eta vs tors. theta energy: -16.599
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -175.705137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.705137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.429694 (E_RNA)
where:
Base-Base interactions energy: -115.293
where: short stacking energy: -42.351
Base-Backbone interact. energy: 0.278
local terms energy: -64.880257
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -14.949
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -7.940
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -170.199375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.199375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.757673 (E_RNA)
where:
Base-Base interactions energy: -115.433
where: short stacking energy: -42.863
Base-Backbone interact. energy: -0.155
local terms energy: -57.169242
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -12.803
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -8.223
tors. eta vs tors. theta energy: -10.095
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: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -171.876882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.168163 (E_RNA)
where:
Base-Base interactions energy: -128.132
where: short stacking energy: -37.323
Base-Backbone interact. energy: 0.646
local terms energy: -44.682630
where:
bonds (distance) C4'-P energy: -16.108
bonds (distance) P-C4' energy: -11.247
flat angles C4'-P-C4' energy: -7.029
flat angles P-C4'-P energy: -5.627
tors. eta vs tors. theta energy: -4.671
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: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -78.497022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.497022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.007750 (E_RNA)
where:
Base-Base interactions energy: -48.331
where: short stacking energy: -23.683
Base-Backbone interact. energy: -1.139
local terms energy: -44.141794
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -7.098
flat angles P-C4'-P energy: 2.613
tors. eta vs tors. theta energy: -3.855
Dist. restrs. and SS energy: 13.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -276.899069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.995026 (E_RNA)
where:
Base-Base interactions energy: -189.688
where: short stacking energy: -94.317
Base-Backbone interact. energy: -0.002
local terms energy: -87.305631
where:
bonds (distance) C4'-P energy: -12.004
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -24.230
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -231.672028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.687493 (E_RNA)
where:
Base-Base interactions energy: -146.326
where: short stacking energy: -55.780
Base-Backbone interact. energy: 0.052
local terms energy: -85.412653
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -16.780
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -21.400
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -230.129127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.129127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.397035 (E_RNA)
where:
Base-Base interactions energy: -154.103
where: short stacking energy: -65.808
Base-Backbone interact. energy: -0.531
local terms energy: -75.892897
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -16.303
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -19.736
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -220.223342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.149088 (E_RNA)
where:
Base-Base interactions energy: -142.892
where: short stacking energy: -65.325
Base-Backbone interact. energy: -0.154
local terms energy: -78.103046
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -17.637
flat angles C4'-P-C4' energy: -15.316
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -18.066
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: 5, replica: 2
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -188.898595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.898595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.008065 (E_RNA)
where:
Base-Base interactions energy: -123.086
where: short stacking energy: -50.098
Base-Backbone interact. energy: -0.825
local terms energy: -68.068478
where:
bonds (distance) C4'-P energy: -18.840
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -11.715
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -11.292
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -176.063998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.063998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.127578 (E_RNA)
where:
Base-Base interactions energy: -117.178
where: short stacking energy: -44.048
Base-Backbone interact. energy: -0.188
local terms energy: -59.999315
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -19.261
flat angles C4'-P-C4' energy: -15.132
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -185.014060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.796405 (E_RNA)
where:
Base-Base interactions energy: -118.211
where: short stacking energy: -35.497
Base-Backbone interact. energy: -0.057
local terms energy: -67.528867
where:
bonds (distance) C4'-P energy: -11.480
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -8.144
tors. eta vs tors. theta energy: -15.132
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: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -86.094738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.094738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.173504 (E_RNA)
where:
Base-Base interactions energy: -43.439
where: short stacking energy: -21.144
Base-Backbone interact. energy: -0.311
local terms energy: -58.416953
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -2.062
Dist. restrs. and SS energy: 14.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -277.712089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.891682 (E_RNA)
where:
Base-Base interactions energy: -186.848
where: short stacking energy: -90.736
Base-Backbone interact. energy: -0.007
local terms energy: -91.036931
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -27.057
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: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -244.942061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.942061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.054201 (E_RNA)
where:
Base-Base interactions energy: -160.086
where: short stacking energy: -71.705
Base-Backbone interact. energy: 0.296
local terms energy: -85.264935
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -18.560
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: 3, replica: 4
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -225.537934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.537934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.909284 (E_RNA)
where:
Base-Base interactions energy: -152.867
where: short stacking energy: -67.653
Base-Backbone interact. energy: -0.355
local terms energy: -73.070069
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -13.776
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -17.498
Dist. restrs. and SS energy: 0.371 (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: 1
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -213.019941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.954996 (E_RNA)
where:
Base-Base interactions energy: -139.068
where: short stacking energy: -53.132
Base-Backbone interact. energy: -0.246
local terms energy: -75.119690
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -15.363
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: -17.653
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -192.125618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.125618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.144048 (E_RNA)
where:
Base-Base interactions energy: -131.154
where: short stacking energy: -43.354
Base-Backbone interact. energy: 2.488
local terms energy: -63.477824
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -13.780
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -8.258
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: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -164.441446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.539214 (E_RNA)
where:
Base-Base interactions energy: -105.698
where: short stacking energy: -38.949
Base-Backbone interact. energy: -0.820
local terms energy: -65.129751
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -12.582
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -8.638
Dist. restrs. and SS energy: 7.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -179.815965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.815965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.056616 (E_RNA)
where:
Base-Base interactions energy: -121.721
where: short stacking energy: -48.224
Base-Backbone interact. energy: 1.101
local terms energy: -60.436316
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -17.076
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -5.104
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -102.094166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.094166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.666282 (E_RNA)
where:
Base-Base interactions energy: -56.630
where: short stacking energy: -16.503
Base-Backbone interact. energy: 0.489
local terms energy: -60.648491
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -12.266
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -4.730
Dist. restrs. and SS energy: 14.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -275.036138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.036138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.324785 (E_RNA)
where:
Base-Base interactions energy: -178.755
where: short stacking energy: -83.347
Base-Backbone interact. energy: -0.000
local terms energy: -96.569355
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -15.264
flat angles C4'-P-C4' energy: -20.816
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -28.455
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: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -238.188372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.188372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.383278 (E_RNA)
where:
Base-Base interactions energy: -153.255
where: short stacking energy: -70.846
Base-Backbone interact. energy: -0.173
local terms energy: -85.258544
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -228.790234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.790234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.869602 (E_RNA)
where:
Base-Base interactions energy: -154.728
where: short stacking energy: -60.928
Base-Backbone interact. energy: -0.450
local terms energy: -76.190890
where:
bonds (distance) C4'-P energy: -8.285
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -19.003
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -215.159579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.159579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.370888 (E_RNA)
where:
Base-Base interactions energy: -145.687
where: short stacking energy: -65.029
Base-Backbone interact. energy: 0.058
local terms energy: -69.741624
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -13.417
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -15.792
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: 5, replica: 5
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -203.685420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.572889 (E_RNA)
where:
Base-Base interactions energy: -126.776
where: short stacking energy: -49.241
Base-Backbone interact. energy: -0.450
local terms energy: -77.346202
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -15.947
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -191.592397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.592397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.977512 (E_RNA)
where:
Base-Base interactions energy: -123.600
where: short stacking energy: -40.271
Base-Backbone interact. energy: 0.447
local terms energy: -69.324158
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -11.010
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -10.264
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -176.001696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.001696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.746610 (E_RNA)
where:
Base-Base interactions energy: -117.113
where: short stacking energy: -46.410
Base-Backbone interact. energy: 2.105
local terms energy: -66.693957
where:
bonds (distance) C4'-P energy: -12.869
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -15.059
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -8.958
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -85.564004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.936956 (E_RNA)
where:
Base-Base interactions energy: -53.032
where: short stacking energy: -12.929
Base-Backbone interact. energy: 1.115
local terms energy: -52.241445
where:
bonds (distance) C4'-P energy: -11.027
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -16.772
flat angles P-C4'-P energy: -10.093
tors. eta vs tors. theta energy: -0.139
Dist. restrs. and SS energy: 17.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -282.592944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.592944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.857273 (E_RNA)
where:
Base-Base interactions energy: -187.671
where: short stacking energy: -93.421
Base-Backbone interact. energy: -0.000
local terms energy: -95.186103
where:
bonds (distance) C4'-P energy: -17.991
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -21.894
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -26.576
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -233.130079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.130079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.297036 (E_RNA)
where:
Base-Base interactions energy: -156.900
where: short stacking energy: -71.259
Base-Backbone interact. energy: -0.377
local terms energy: -76.315017
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -15.105
flat angles C4'-P-C4' energy: -18.080
flat angles P-C4'-P energy: -4.404
tors. eta vs tors. theta energy: -20.720
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -225.556472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.556472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.668234 (E_RNA)
where:
Base-Base interactions energy: -149.417
where: short stacking energy: -68.108
Base-Backbone interact. energy: -0.192
local terms energy: -76.059499
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -12.236
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -11.578
tors. eta vs tors. theta energy: -22.998
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: 4, replica: 4
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -217.548613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.548613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.901444 (E_RNA)
where:
Base-Base interactions energy: -138.157
where: short stacking energy: -56.248
Base-Backbone interact. energy: -0.187
local terms energy: -81.892319
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -14.249
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -17.254
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -207.519403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.519403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.682151 (E_RNA)
where:
Base-Base interactions energy: -135.366
where: short stacking energy: -49.301
Base-Backbone interact. energy: -0.056
local terms energy: -72.259668
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -10.832
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -16.132
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: 6, replica: 5
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -179.802412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.802412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.639836 (E_RNA)
where:
Base-Base interactions energy: -121.743
where: short stacking energy: -41.239
Base-Backbone interact. energy: 0.976
local terms energy: -59.872830
where:
bonds (distance) C4'-P energy: -5.964
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -10.370
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: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -185.936008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.097980 (E_RNA)
where:
Base-Base interactions energy: -125.245
where: short stacking energy: -44.028
Base-Backbone interact. energy: -0.424
local terms energy: -60.441288
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -9.036
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -88.668608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.229019 (E_RNA)
where:
Base-Base interactions energy: -52.969
where: short stacking energy: -29.450
Base-Backbone interact. energy: -0.415
local terms energy: -45.979323
where:
bonds (distance) C4'-P energy: -12.531
bonds (distance) P-C4' energy: -11.603
flat angles C4'-P-C4' energy: -11.755
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -3.986
Dist. restrs. and SS energy: 10.560 (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: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -281.469484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.469484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.726177 (E_RNA)
where:
Base-Base interactions energy: -189.438
where: short stacking energy: -89.852
Base-Backbone interact. energy: -0.001
local terms energy: -92.287491
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -18.431
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -25.896
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: 2, replica: 7
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -242.477060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.477060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.603906 (E_RNA)
where:
Base-Base interactions energy: -160.051
where: short stacking energy: -66.407
Base-Backbone interact. energy: -0.477
local terms energy: -82.883186
where:
bonds (distance) C4'-P energy: -17.607
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -18.037
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -19.498
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -213.926401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.926401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.153243 (E_RNA)
where:
Base-Base interactions energy: -135.930
where: short stacking energy: -56.118
Base-Backbone interact. energy: -0.085
local terms energy: -78.138098
where:
bonds (distance) C4'-P energy: -10.814
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -18.275
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: 6
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -194.030319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.030319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.568919 (E_RNA)
where:
Base-Base interactions energy: -132.303
where: short stacking energy: -51.826
Base-Backbone interact. energy: -0.209
local terms energy: -62.309738
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -12.545
flat angles C4'-P-C4' energy: -7.758
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -15.050
Dist. restrs. and SS energy: 0.539 (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: 4
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -197.535533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.535533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.782880 (E_RNA)
where:
Base-Base interactions energy: -139.527
where: short stacking energy: -57.861
Base-Backbone interact. energy: -0.160
local terms energy: -59.363193
where:
bonds (distance) C4'-P energy: -13.940
bonds (distance) P-C4' energy: -10.332
flat angles C4'-P-C4' energy: -12.179
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -14.441
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -194.103481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.103481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.336848 (E_RNA)
where:
Base-Base interactions energy: -132.881
where: short stacking energy: -41.775
Base-Backbone interact. energy: -0.366
local terms energy: -61.089728
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -12.533
flat angles C4'-P-C4' energy: -14.529
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -10.839
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: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -162.442095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.442095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.124412 (E_RNA)
where:
Base-Base interactions energy: -95.094
where: short stacking energy: -27.235
Base-Backbone interact. energy: -0.144
local terms energy: -69.130870
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -8.435
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -90.315792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.315792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.084076 (E_RNA)
where:
Base-Base interactions energy: -58.343
where: short stacking energy: -16.423
Base-Backbone interact. energy: -0.300
local terms energy: -48.503341
where:
bonds (distance) C4'-P energy: -11.775
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -10.857
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -0.133
Dist. restrs. and SS energy: 15.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -264.004428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.004428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.259579 (E_RNA)
where:
Base-Base interactions energy: -172.296
where: short stacking energy: -83.104
Base-Backbone interact. energy: -0.013
local terms energy: -91.950798
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -15.965
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -27.369
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: 7
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -244.648685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.648685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.720653 (E_RNA)
where:
Base-Base interactions energy: -163.213
where: short stacking energy: -74.631
Base-Backbone interact. energy: -0.373
local terms energy: -81.718965
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -21.169
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -212.719107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.719107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.145938 (E_RNA)
where:
Base-Base interactions energy: -139.291
where: short stacking energy: -56.234
Base-Backbone interact. energy: -0.138
local terms energy: -73.717859
where:
bonds (distance) C4'-P energy: -11.202
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -16.600
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -193.847719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.573043 (E_RNA)
where:
Base-Base interactions energy: -122.338
where: short stacking energy: -46.101
Base-Backbone interact. energy: -0.288
local terms energy: -71.947105
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -13.117
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: 4
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -202.517025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.517025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.874192 (E_RNA)
where:
Base-Base interactions energy: -132.935
where: short stacking energy: -52.944
Base-Backbone interact. energy: -0.227
local terms energy: -71.061025
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -14.705
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -14.069
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -209.722298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.722298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.846877 (E_RNA)
where:
Base-Base interactions energy: -139.839
where: short stacking energy: -61.449
Base-Backbone interact. energy: -0.218
local terms energy: -71.197609
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -15.313
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -4.624
tors. eta vs tors. theta energy: -20.637
Dist. restrs. and SS energy: 0.125 (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: 5
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -151.732426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.892624 (E_RNA)
where:
Base-Base interactions energy: -102.472
where: short stacking energy: -38.172
Base-Backbone interact. energy: -0.459
local terms energy: -50.961242
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -8.265
flat angles P-C4'-P energy: -9.976
tors. eta vs tors. theta energy: -5.492
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -58.417919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.232113 (E_RNA)
where:
Base-Base interactions energy: -22.405
where: short stacking energy: -9.900
Base-Backbone interact. energy: 2.408
local terms energy: -51.235760
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -9.998
flat angles C4'-P-C4' energy: -14.523
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: 3.354
Dist. restrs. and SS energy: 12.814 (S_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: 471
Temperature: 0.900000
Total energy: -271.446043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.493679 (E_RNA)
where:
Base-Base interactions energy: -176.644
where: short stacking energy: -85.820
Base-Backbone interact. energy: -0.007
local terms energy: -94.842436
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -26.814
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -239.679556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.679556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.826557 (E_RNA)
where:
Base-Base interactions energy: -157.661
where: short stacking energy: -68.880
Base-Backbone interact. energy: -0.317
local terms energy: -86.443721
where:
bonds (distance) C4'-P energy: -15.310
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -8.973
tors. eta vs tors. theta energy: -21.445
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.595 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -218.684655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.684655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.741599 (E_RNA)
where:
Base-Base interactions energy: -140.712
where: short stacking energy: -60.632
Base-Backbone interact. energy: -0.337
local terms energy: -77.815052
where:
bonds (distance) C4'-P energy: -12.240
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -16.360
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -22.895
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -201.471498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.471498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.245701 (E_RNA)
where:
Base-Base interactions energy: -124.618
where: short stacking energy: -46.822
Base-Backbone interact. energy: -0.201
local terms energy: -77.426694
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -14.062
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -16.674
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -195.355272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.355272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.541434 (E_RNA)
where:
Base-Base interactions energy: -126.853
where: short stacking energy: -58.601
Base-Backbone interact. energy: -0.122
local terms energy: -69.061759
where:
bonds (distance) C4'-P energy: -17.274
bonds (distance) P-C4' energy: -12.013
flat angles C4'-P-C4' energy: -13.427
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -198.518855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.518855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.712284 (E_RNA)
where:
Base-Base interactions energy: -138.321
where: short stacking energy: -50.310
Base-Backbone interact. energy: -0.263
local terms energy: -61.684656
where:
bonds (distance) C4'-P energy: -11.605
bonds (distance) P-C4' energy: -10.760
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -13.358
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -188.840162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.840162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.388257 (E_RNA)
where:
Base-Base interactions energy: -129.100
where: short stacking energy: -51.665
Base-Backbone interact. energy: -0.663
local terms energy: -59.625142
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -9.271
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: -11.641
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -75.657441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.657441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.430815 (E_RNA)
where:
Base-Base interactions energy: -50.002
where: short stacking energy: -16.132
Base-Backbone interact. energy: -0.672
local terms energy: -44.053515
where:
bonds (distance) C4'-P energy: -13.982
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -6.810
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: 1.945
Dist. restrs. and SS energy: 18.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -275.312362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.312362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.554394 (E_RNA)
where:
Base-Base interactions energy: -180.456
where: short stacking energy: -88.011
Base-Backbone interact. energy: -0.001
local terms energy: -95.097311
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -29.212
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: 7
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -242.156216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.156216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.338128 (E_RNA)
where:
Base-Base interactions energy: -158.202
where: short stacking energy: -69.399
Base-Backbone interact. energy: -0.296
local terms energy: -85.403850
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -21.401
Dist. restrs. and SS energy: 0.182 (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: 1
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -225.934458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.934458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.467401 (E_RNA)
where:
Base-Base interactions energy: -149.792
where: short stacking energy: -68.452
Base-Backbone interact. energy: 0.776
local terms energy: -77.717771
where:
bonds (distance) C4'-P energy: -14.049
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -21.475
Dist. restrs. and SS energy: 0.533 (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: 4
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -226.983515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.983515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.246887 (E_RNA)
where:
Base-Base interactions energy: -148.167
where: short stacking energy: -69.605
Base-Backbone interact. energy: -0.472
local terms energy: -79.697743
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -11.548
tors. eta vs tors. theta energy: -17.534
Dist. restrs. and SS energy: 1.263 (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: 2
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -211.311762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.311762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.525910 (E_RNA)
where:
Base-Base interactions energy: -140.963
where: short stacking energy: -55.734
Base-Backbone interact. energy: -0.318
local terms energy: -71.979273
where:
bonds (distance) C4'-P energy: -14.734
bonds (distance) P-C4' energy: -15.308
flat angles C4'-P-C4' energy: -15.187
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -187.156917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.156917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.901875 (E_RNA)
where:
Base-Base interactions energy: -122.503
where: short stacking energy: -54.370
Base-Backbone interact. energy: -0.561
local terms energy: -66.416326
where:
bonds (distance) C4'-P energy: -9.292
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -12.001
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -16.475
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -189.394738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.394738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.725839 (E_RNA)
where:
Base-Base interactions energy: -130.837
where: short stacking energy: -45.761
Base-Backbone interact. energy: -0.647
local terms energy: -58.709566
where:
bonds (distance) C4'-P energy: -8.460
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -11.412
Dist. restrs. and SS energy: 0.331 (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: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -69.151298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.151298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.822844 (E_RNA)
where:
Base-Base interactions energy: -40.822
where: short stacking energy: -9.945
Base-Backbone interact. energy: -1.170
local terms energy: -46.830920
where:
bonds (distance) C4'-P energy: -9.097
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -12.174
flat angles P-C4'-P energy: -8.183
tors. eta vs tors. theta energy: 1.962
Dist. restrs. and SS energy: 19.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -269.292633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.612477 (E_RNA)
where:
Base-Base interactions energy: -179.682
where: short stacking energy: -83.045
Base-Backbone interact. energy: -0.020
local terms energy: -89.910857
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -19.926
flat angles P-C4'-P energy: -8.452
tors. eta vs tors. theta energy: -26.399
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -213.846063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.846063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.817367 (E_RNA)
where:
Base-Base interactions energy: -142.608
where: short stacking energy: -69.718
Base-Backbone interact. energy: -0.328
local terms energy: -74.966152
where:
bonds (distance) C4'-P energy: -16.911
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -7.978
tors. eta vs tors. theta energy: -17.606
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -211.163352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.163352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.345411 (E_RNA)
where:
Base-Base interactions energy: -142.276
where: short stacking energy: -55.808
Base-Backbone interact. energy: -0.138
local terms energy: -70.149345
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -13.368
flat angles C4'-P-C4' energy: -14.708
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: -17.500
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -217.436401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.436401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.038112 (E_RNA)
where:
Base-Base interactions energy: -142.166
where: short stacking energy: -59.813
Base-Backbone interact. energy: -0.237
local terms energy: -77.649849
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -15.441
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -216.057780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.057780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.678739 (E_RNA)
where:
Base-Base interactions energy: -145.120
where: short stacking energy: -61.548
Base-Backbone interact. energy: -0.483
local terms energy: -71.075050
where:
bonds (distance) C4'-P energy: -13.500
bonds (distance) P-C4' energy: -14.116
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -17.826
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -196.666171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.666171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.973496 (E_RNA)
where:
Base-Base interactions energy: -136.461
where: short stacking energy: -53.660
Base-Backbone interact. energy: 1.128
local terms energy: -61.640421
where:
bonds (distance) C4'-P energy: -13.204
bonds (distance) P-C4' energy: -9.439
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -12.461
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: 7, replica: 6
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -192.971766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.885024 (E_RNA)
where:
Base-Base interactions energy: -116.661
where: short stacking energy: -47.147
Base-Backbone interact. energy: -0.518
local terms energy: -78.589396
where:
bonds (distance) C4'-P energy: -18.633
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -95.454779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.454779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.354318 (E_RNA)
where:
Base-Base interactions energy: -54.215
where: short stacking energy: -19.932
Base-Backbone interact. energy: -0.352
local terms energy: -50.779938
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -17.254
flat angles C4'-P-C4' energy: -10.127
flat angles P-C4'-P energy: -7.532
tors. eta vs tors. theta energy: -1.246
Dist. restrs. and SS energy: 7.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -273.038737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.038737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.095915 (E_RNA)
where:
Base-Base interactions energy: -183.942
where: short stacking energy: -89.406
Base-Backbone interact. energy: 0.180
local terms energy: -89.334763
where:
bonds (distance) C4'-P energy: -19.386
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -11.780
tors. eta vs tors. theta energy: -27.149
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: 474
Temperature: 0.964286
Total energy: -220.795669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.795669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.070786 (E_RNA)
where:
Base-Base interactions energy: -139.693
where: short stacking energy: -66.716
Base-Backbone interact. energy: -0.200
local terms energy: -85.472442
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -18.006
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -223.556060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.556060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.261162 (E_RNA)
where:
Base-Base interactions energy: -150.225
where: short stacking energy: -61.880
Base-Backbone interact. energy: -0.206
local terms energy: -75.845213
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -15.260
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -211.923281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.186671 (E_RNA)
where:
Base-Base interactions energy: -141.206
where: short stacking energy: -55.263
Base-Backbone interact. energy: -0.456
local terms energy: -71.524250
where:
bonds (distance) C4'-P energy: -12.022
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -17.266
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: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -189.132857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.132857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.432544 (E_RNA)
where:
Base-Base interactions energy: -128.404
where: short stacking energy: -47.861
Base-Backbone interact. energy: 0.356
local terms energy: -61.384617
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -6.832
tors. eta vs tors. theta energy: -10.134
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: 6, replica: 4
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -192.549296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.549296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.990521 (E_RNA)
where:
Base-Base interactions energy: -131.605
where: short stacking energy: -46.819
Base-Backbone interact. energy: -0.194
local terms energy: -61.191610
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -13.061
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -13.957
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: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -179.866337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.086557 (E_RNA)
where:
Base-Base interactions energy: -115.536
where: short stacking energy: -45.743
Base-Backbone interact. energy: -0.138
local terms energy: -65.525546
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -11.929
flat angles P-C4'-P energy: -9.135
tors. eta vs tors. theta energy: -13.894
Dist. restrs. and SS energy: 1.220 (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: 8
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -109.713383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.713383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.820712 (E_RNA)
where:
Base-Base interactions energy: -66.999
where: short stacking energy: -14.051
Base-Backbone interact. energy: -0.398
local terms energy: -45.512017
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -13.342
flat angles P-C4'-P energy: -5.203
tors. eta vs tors. theta energy: 1.993
Dist. restrs. and SS energy: 3.107 (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: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -279.894832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.053425 (E_RNA)
where:
Base-Base interactions energy: -180.654
where: short stacking energy: -84.181
Base-Backbone interact. energy: -0.026
local terms energy: -99.374386
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -14.151
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -27.655
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -231.410701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.410701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.746335 (E_RNA)
where:
Base-Base interactions energy: -149.973
where: short stacking energy: -64.713
Base-Backbone interact. energy: 0.934
local terms energy: -83.641882
where:
bonds (distance) C4'-P energy: -17.414
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -17.772
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -17.857
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -215.982231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.203177 (E_RNA)
where:
Base-Base interactions energy: -140.762
where: short stacking energy: -61.265
Base-Backbone interact. energy: -0.307
local terms energy: -79.456597
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -16.847
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -18.358
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.322 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -222.354508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.354508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.657210 (E_RNA)
where:
Base-Base interactions energy: -144.022
where: short stacking energy: -62.061
Base-Backbone interact. energy: -0.361
local terms energy: -78.678971
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -13.366
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -19.305
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -187.898848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.898848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.862649 (E_RNA)
where:
Base-Base interactions energy: -126.423
where: short stacking energy: -50.906
Base-Backbone interact. energy: -0.340
local terms energy: -65.099202
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -13.507
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -12.422
Dist. restrs. and SS energy: 3.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -184.354729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.354729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.376560 (E_RNA)
where:
Base-Base interactions energy: -124.410
where: short stacking energy: -40.421
Base-Backbone interact. energy: -0.360
local terms energy: -60.157252
where:
bonds (distance) C4'-P energy: -12.711
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -8.967
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -10.062
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -188.883665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.883665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.147559 (E_RNA)
where:
Base-Base interactions energy: -132.233
where: short stacking energy: -50.881
Base-Backbone interact. energy: -0.315
local terms energy: -56.789089
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -16.996
flat angles C4'-P-C4' energy: -6.799
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -14.045
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -105.994493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.994493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.091620 (E_RNA)
where:
Base-Base interactions energy: -65.640
where: short stacking energy: -21.236
Base-Backbone interact. energy: 1.077
local terms energy: -53.141683
where:
bonds (distance) C4'-P energy: -10.568
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -10.524
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -2.370
Dist. restrs. and SS energy: 10.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -281.206830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.206830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.288100 (E_RNA)
where:
Base-Base interactions energy: -188.853
where: short stacking energy: -92.734
Base-Backbone interact. energy: -0.009
local terms energy: -92.427038
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -27.030
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: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -230.622585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.622585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.727797 (E_RNA)
where:
Base-Base interactions energy: -144.951
where: short stacking energy: -62.090
Base-Backbone interact. energy: -0.164
local terms energy: -87.993640
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -18.062
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -230.333864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.333864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.808685 (E_RNA)
where:
Base-Base interactions energy: -163.954
where: short stacking energy: -67.172
Base-Backbone interact. energy: -1.014
local terms energy: -66.500736
where:
bonds (distance) C4'-P energy: -12.148
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -13.013
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -22.332
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -229.956117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.269331 (E_RNA)
where:
Base-Base interactions energy: -151.614
where: short stacking energy: -69.044
Base-Backbone interact. energy: -0.164
local terms energy: -78.818605
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -8.393
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -20.873
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -201.732811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.732811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.745260 (E_RNA)
where:
Base-Base interactions energy: -135.634
where: short stacking energy: -50.272
Base-Backbone interact. energy: -0.384
local terms energy: -65.727366
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -9.474
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -12.401
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: 6, replica: 4
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -176.796196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.796196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.219811 (E_RNA)
where:
Base-Base interactions energy: -115.978
where: short stacking energy: -40.104
Base-Backbone interact. energy: -0.256
local terms energy: -61.687833
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -4.498
Dist. restrs. and SS energy: 0.424 (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: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -176.775775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.775775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.637368 (E_RNA)
where:
Base-Base interactions energy: -116.430
where: short stacking energy: -44.677
Base-Backbone interact. energy: -0.059
local terms energy: -62.320125
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -12.553
flat angles C4'-P-C4' energy: -12.413
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -11.983
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -91.189276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.189276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.664115 (E_RNA)
where:
Base-Base interactions energy: -63.957
where: short stacking energy: -14.499
Base-Backbone interact. energy: -0.514
local terms energy: -33.736753
where:
bonds (distance) C4'-P energy: -8.754
bonds (distance) P-C4' energy: -13.079
flat angles C4'-P-C4' energy: -10.640
flat angles P-C4'-P energy: -1.680
tors. eta vs tors. theta energy: 0.417
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -269.745032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.745032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.913907 (E_RNA)
where:
Base-Base interactions energy: -174.449
where: short stacking energy: -82.776
Base-Backbone interact. energy: 0.915
local terms energy: -96.379420
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -27.443
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: 2, replica: 7
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -238.908185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.908185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.127564 (E_RNA)
where:
Base-Base interactions energy: -160.035
where: short stacking energy: -69.235
Base-Backbone interact. energy: -1.097
local terms energy: -82.106442
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -10.137
tors. eta vs tors. theta energy: -18.381
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -220.728848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.728848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.071060 (E_RNA)
where:
Base-Base interactions energy: -143.744
where: short stacking energy: -58.548
Base-Backbone interact. energy: 0.272
local terms energy: -79.093164
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -14.028
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -202.756239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.756239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.165583 (E_RNA)
where:
Base-Base interactions energy: -135.974
where: short stacking energy: -48.328
Base-Backbone interact. energy: -0.396
local terms energy: -68.045173
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -13.070
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -216.313677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.313677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.470528 (E_RNA)
where:
Base-Base interactions energy: -139.388
where: short stacking energy: -57.089
Base-Backbone interact. energy: -0.203
local terms energy: -76.879051
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -10.762
flat angles C4'-P-C4' energy: -15.625
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -16.698
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: 6, replica: 4
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -168.366195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.366195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.865389 (E_RNA)
where:
Base-Base interactions energy: -99.685
where: short stacking energy: -37.702
Base-Backbone interact. energy: -0.147
local terms energy: -72.745011
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -14.088
flat angles P-C4'-P energy: -8.473
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -166.804175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.804175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.645126 (E_RNA)
where:
Base-Base interactions energy: -112.692
where: short stacking energy: -45.450
Base-Backbone interact. energy: -0.155
local terms energy: -57.009014
where:
bonds (distance) C4'-P energy: -7.875
bonds (distance) P-C4' energy: -14.773
flat angles C4'-P-C4' energy: -12.730
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -10.411
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -86.530970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.268117 (E_RNA)
where:
Base-Base interactions energy: -59.861
where: short stacking energy: -16.584
Base-Backbone interact. energy: 0.190
local terms energy: -39.571492
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -13.139
flat angles C4'-P-C4' energy: -9.560
flat angles P-C4'-P energy: -4.980
tors. eta vs tors. theta energy: 3.679
Dist. restrs. and SS energy: 8.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.974 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -279.020437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.020437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.228343 (E_RNA)
where:
Base-Base interactions energy: -185.948
where: short stacking energy: -89.111
Base-Backbone interact. energy: -0.000
local terms energy: -93.280487
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -27.267
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: 2, replica: 7
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -242.811494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.886600 (E_RNA)
where:
Base-Base interactions energy: -164.039
where: short stacking energy: -69.374
Base-Backbone interact. energy: -0.602
local terms energy: -78.993707
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -15.113
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -22.325
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -219.370436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.622630 (E_RNA)
where:
Base-Base interactions energy: -143.621
where: short stacking energy: -57.402
Base-Backbone interact. energy: 0.994
local terms energy: -78.435353
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -19.473
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -214.826160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.826160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.110991 (E_RNA)
where:
Base-Base interactions energy: -140.243
where: short stacking energy: -62.712
Base-Backbone interact. energy: -0.171
local terms energy: -74.985717
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -16.662
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -212.658022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.658022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.852299 (E_RNA)
where:
Base-Base interactions energy: -142.408
where: short stacking energy: -60.867
Base-Backbone interact. energy: 0.887
local terms energy: -72.355446
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -22.209
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -174.098662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.098662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.927279 (E_RNA)
where:
Base-Base interactions energy: -122.736
where: short stacking energy: -47.912
Base-Backbone interact. energy: -0.315
local terms energy: -53.338748
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -7.880
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -8.232
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -163.801527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.801527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.565202 (E_RNA)
where:
Base-Base interactions energy: -107.546
where: short stacking energy: -40.594
Base-Backbone interact. energy: -0.049
local terms energy: -57.970463
where:
bonds (distance) C4'-P energy: -9.296
bonds (distance) P-C4' energy: -11.448
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -11.291
Dist. restrs. and SS energy: 1.764 (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: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -88.496932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.682496 (E_RNA)
where:
Base-Base interactions energy: -58.663
where: short stacking energy: -18.489
Base-Backbone interact. energy: -0.296
local terms energy: -41.900295
where:
bonds (distance) C4'-P energy: -12.455
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -7.929
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: 2.313
Dist. restrs. and SS energy: 12.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -274.499948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.499948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.938235 (E_RNA)
where:
Base-Base interactions energy: -185.075
where: short stacking energy: -89.512
Base-Backbone interact. energy: -0.000
local terms energy: -89.862751
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -16.833
flat angles P-C4'-P energy: -15.318
tors. eta vs tors. theta energy: -27.594
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -232.094289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.094289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.334563 (E_RNA)
where:
Base-Base interactions energy: -159.412
where: short stacking energy: -63.005
Base-Backbone interact. energy: -0.920
local terms energy: -72.622599
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -12.951
flat angles P-C4'-P energy: -11.729
tors. eta vs tors. theta energy: -17.653
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -209.189642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.189642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.574806 (E_RNA)
where:
Base-Base interactions energy: -136.534
where: short stacking energy: -53.159
Base-Backbone interact. energy: -0.488
local terms energy: -72.553180
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -14.388
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -16.021
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -210.836308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.836308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.037544 (E_RNA)
where:
Base-Base interactions energy: -144.269
where: short stacking energy: -56.539
Base-Backbone interact. energy: -0.354
local terms energy: -66.752101
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -11.740
flat angles C4'-P-C4' energy: -16.098
flat angles P-C4'-P energy: -11.152
tors. eta vs tors. theta energy: -13.655
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -211.847026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.960795 (E_RNA)
where:
Base-Base interactions energy: -137.633
where: short stacking energy: -57.700
Base-Backbone interact. energy: 0.534
local terms energy: -74.861964
where:
bonds (distance) C4'-P energy: -13.549
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -16.959
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -175.410595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.410595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.772979 (E_RNA)
where:
Base-Base interactions energy: -117.267
where: short stacking energy: -46.694
Base-Backbone interact. energy: -0.113
local terms energy: -60.255249
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -12.979
flat angles P-C4'-P energy: -3.461
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -160.693069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.693069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.436616 (E_RNA)
where:
Base-Base interactions energy: -99.745
where: short stacking energy: -41.848
Base-Backbone interact. energy: -0.327
local terms energy: -63.425268
where:
bonds (distance) C4'-P energy: -13.411
bonds (distance) P-C4' energy: -14.466
flat angles C4'-P-C4' energy: -11.283
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -14.091
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -100.937922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.937922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.152244 (E_RNA)
where:
Base-Base interactions energy: -68.854
where: short stacking energy: -33.417
Base-Backbone interact. energy: 1.892
local terms energy: -46.406650
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -12.756
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: 0.916
Dist. restrs. and SS energy: 12.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -237.619296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.619296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.143657 (E_RNA)
where:
Base-Base interactions energy: -152.242
where: short stacking energy: -68.918
Base-Backbone interact. energy: -0.904
local terms energy: -85.310593
where:
bonds (distance) C4'-P energy: -15.851
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -20.905
Dist. restrs. and SS energy: 0.524 (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: 3
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -260.045025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.225963 (E_RNA)
where:
Base-Base interactions energy: -181.966
where: short stacking energy: -87.775
Base-Backbone interact. energy: -0.001
local terms energy: -78.258481
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -11.251
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -25.010
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -220.538482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.538482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.550006 (E_RNA)
where:
Base-Base interactions energy: -152.196
where: short stacking energy: -62.686
Base-Backbone interact. energy: -0.291
local terms energy: -71.330648
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -15.867
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -207.611631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.611631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.005133 (E_RNA)
where:
Base-Base interactions energy: -134.343
where: short stacking energy: -52.277
Base-Backbone interact. energy: 1.107
local terms energy: -74.769123
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -11.759
flat angles P-C4'-P energy: -10.310
tors. eta vs tors. theta energy: -18.494
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: 5, replica: 6
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -187.537291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.995072 (E_RNA)
where:
Base-Base interactions energy: -131.570
where: short stacking energy: -51.045
Base-Backbone interact. energy: -0.389
local terms energy: -58.427146
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -11.825
flat angles C4'-P-C4' energy: -12.489
flat angles P-C4'-P energy: -5.117
tors. eta vs tors. theta energy: -13.735
Dist. restrs. and SS energy: 1.458 (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: 1
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -198.508983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.813848 (E_RNA)
where:
Base-Base interactions energy: -125.951
where: short stacking energy: -52.813
Base-Backbone interact. energy: -0.070
local terms energy: -74.792339
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -18.135
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -18.023
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -152.528979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.376517 (E_RNA)
where:
Base-Base interactions energy: -108.051
where: short stacking energy: -40.605
Base-Backbone interact. energy: -0.442
local terms energy: -46.882949
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -5.167
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -107.999445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.700312 (E_RNA)
where:
Base-Base interactions energy: -63.240
where: short stacking energy: -27.695
Base-Backbone interact. energy: -0.404
local terms energy: -55.055711
where:
bonds (distance) C4'-P energy: -10.273
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -5.483
Dist. restrs. and SS energy: 10.701 (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: 7
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -252.362255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.362255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.377202 (E_RNA)
where:
Base-Base interactions energy: -162.063
where: short stacking energy: -66.949
Base-Backbone interact. energy: -0.979
local terms energy: -89.744412
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -16.248
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -13.937
tors. eta vs tors. theta energy: -23.141
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -258.577837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.659203 (E_RNA)
where:
Base-Base interactions energy: -181.473
where: short stacking energy: -87.241
Base-Backbone interact. energy: -0.002
local terms energy: -77.184223
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -9.009
flat angles C4'-P-C4' energy: -18.940
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -26.875
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: 2
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -224.707415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.925720 (E_RNA)
where:
Base-Base interactions energy: -138.874
where: short stacking energy: -60.788
Base-Backbone interact. energy: -0.352
local terms energy: -87.806026
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -17.593
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -214.618988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.946540 (E_RNA)
where:
Base-Base interactions energy: -134.216
where: short stacking energy: -56.736
Base-Backbone interact. energy: -0.331
local terms energy: -80.399581
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -14.024
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -18.640
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: 6
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -194.881166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.881166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.874735 (E_RNA)
where:
Base-Base interactions energy: -130.082
where: short stacking energy: -56.967
Base-Backbone interact. energy: -0.505
local terms energy: -66.750748
where:
bonds (distance) C4'-P energy: -11.802
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -10.534
flat angles P-C4'-P energy: -8.195
tors. eta vs tors. theta energy: -16.875
Dist. restrs. and SS energy: 1.994 (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: 1
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -179.441084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.441084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.402486 (E_RNA)
where:
Base-Base interactions energy: -126.121
where: short stacking energy: -52.636
Base-Backbone interact. energy: 1.176
local terms energy: -58.457911
where:
bonds (distance) C4'-P energy: -10.674
bonds (distance) P-C4' energy: -15.009
flat angles C4'-P-C4' energy: -8.632
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -15.864
Dist. restrs. and SS energy: 3.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -179.395599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.395599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.976570 (E_RNA)
where:
Base-Base interactions energy: -114.498
where: short stacking energy: -42.432
Base-Backbone interact. energy: -0.148
local terms energy: -66.330037
where:
bonds (distance) C4'-P energy: -10.041
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -18.854
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -12.117
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: 8
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -105.384805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.384805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.792681 (E_RNA)
where:
Base-Base interactions energy: -72.269
where: short stacking energy: -31.127
Base-Backbone interact. energy: 2.973
local terms energy: -48.496532
where:
bonds (distance) C4'-P energy: -10.560
bonds (distance) P-C4' energy: -12.083
flat angles C4'-P-C4' energy: -13.532
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: 0.041
Dist. restrs. and SS energy: 12.408 (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: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -275.545132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.545132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.566183 (E_RNA)
where:
Base-Base interactions energy: -181.217
where: short stacking energy: -83.615
Base-Backbone interact. energy: -0.002
local terms energy: -94.347101
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -19.763
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -26.356
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: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -237.008038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.008038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.236601 (E_RNA)
where:
Base-Base interactions energy: -156.648
where: short stacking energy: -66.556
Base-Backbone interact. energy: -0.563
local terms energy: -82.076458
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -9.502
flat angles C4'-P-C4' energy: -19.192
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -21.911
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -211.886164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.886164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.579954 (E_RNA)
where:
Base-Base interactions energy: -138.790
where: short stacking energy: -54.244
Base-Backbone interact. energy: -0.230
local terms energy: -73.822810
where:
bonds (distance) C4'-P energy: -9.756
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -19.196
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -208.860609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.860609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.424759 (E_RNA)
where:
Base-Base interactions energy: -147.979
where: short stacking energy: -59.500
Base-Backbone interact. energy: -0.382
local terms energy: -62.424313
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -11.021
flat angles C4'-P-C4' energy: -13.800
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -14.359
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -187.038691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.038691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.240080 (E_RNA)
where:
Base-Base interactions energy: -124.487
where: short stacking energy: -46.985
Base-Backbone interact. energy: -0.202
local terms energy: -66.332408
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -12.986
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -14.992
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -196.067296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.353440 (E_RNA)
where:
Base-Base interactions energy: -129.124
where: short stacking energy: -53.267
Base-Backbone interact. energy: -0.598
local terms energy: -68.207750
where:
bonds (distance) C4'-P energy: -11.053
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -10.372
tors. eta vs tors. theta energy: -14.247
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -162.463374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.463374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.303800 (E_RNA)
where:
Base-Base interactions energy: -116.041
where: short stacking energy: -47.282
Base-Backbone interact. energy: -0.438
local terms energy: -48.824862
where:
bonds (distance) C4'-P energy: -11.193
bonds (distance) P-C4' energy: -9.266
flat angles C4'-P-C4' energy: -10.905
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -7.534
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -97.351295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.640730 (E_RNA)
where:
Base-Base interactions energy: -63.769
where: short stacking energy: -18.195
Base-Backbone interact. energy: -0.172
local terms energy: -46.699731
where:
bonds (distance) C4'-P energy: -9.138
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -13.712
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -0.600
Dist. restrs. and SS energy: 13.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -276.249080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.249080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.345180 (E_RNA)
where:
Base-Base interactions energy: -184.982
where: short stacking energy: -86.771
Base-Backbone interact. energy: -0.000
local terms energy: -91.363578
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -15.101
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -26.705
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -220.266849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.266849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.835854 (E_RNA)
where:
Base-Base interactions energy: -142.467
where: short stacking energy: -60.276
Base-Backbone interact. energy: -0.164
local terms energy: -78.815186
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -19.663
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -20.049
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -223.816940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.902787 (E_RNA)
where:
Base-Base interactions energy: -147.299
where: short stacking energy: -63.301
Base-Backbone interact. energy: -0.307
local terms energy: -76.527183
where:
bonds (distance) C4'-P energy: -15.541
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -20.267
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -216.516008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.516008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.563322 (E_RNA)
where:
Base-Base interactions energy: -148.988
where: short stacking energy: -59.040
Base-Backbone interact. energy: -0.137
local terms energy: -71.612833
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -11.913
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -180.859767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.644944 (E_RNA)
where:
Base-Base interactions energy: -123.011
where: short stacking energy: -48.764
Base-Backbone interact. energy: -0.254
local terms energy: -58.817205
where:
bonds (distance) C4'-P energy: -9.645
bonds (distance) P-C4' energy: -11.626
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -11.360
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -183.760801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.760801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.830302 (E_RNA)
where:
Base-Base interactions energy: -125.364
where: short stacking energy: -49.930
Base-Backbone interact. energy: -0.512
local terms energy: -60.591561
where:
bonds (distance) C4'-P energy: -10.174
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -10.454
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -8.888
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -154.784228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.784228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.723710 (E_RNA)
where:
Base-Base interactions energy: -102.664
where: short stacking energy: -34.917
Base-Backbone interact. energy: -0.650
local terms energy: -52.409526
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -6.133
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: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -104.618315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.618315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.219043 (E_RNA)
where:
Base-Base interactions energy: -75.788
where: short stacking energy: -18.923
Base-Backbone interact. energy: 2.142
local terms energy: -43.931782
where:
bonds (distance) C4'-P energy: -10.020
bonds (distance) P-C4' energy: -13.172
flat angles C4'-P-C4' energy: -11.532
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: 1.271
Dist. restrs. and SS energy: 12.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -274.254185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.738679 (E_RNA)
where:
Base-Base interactions energy: -184.328
where: short stacking energy: -89.605
Base-Backbone interact. energy: -0.000
local terms energy: -90.410057
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -25.096
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: 2, replica: 5
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -220.824232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.824232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.287998 (E_RNA)
where:
Base-Base interactions energy: -151.601
where: short stacking energy: -68.135
Base-Backbone interact. energy: 3.542
local terms energy: -75.779949
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -17.058
flat angles C4'-P-C4' energy: -11.736
flat angles P-C4'-P energy: -10.755
tors. eta vs tors. theta energy: -20.833
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -225.899822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.899822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.042511 (E_RNA)
where:
Base-Base interactions energy: -149.383
where: short stacking energy: -61.545
Base-Backbone interact. energy: -0.396
local terms energy: -76.498669
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -13.218
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -16.754
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -209.285419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.285419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.426826 (E_RNA)
where:
Base-Base interactions energy: -132.043
where: short stacking energy: -47.313
Base-Backbone interact. energy: 0.106
local terms energy: -82.352958
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -14.037
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.864 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -198.595928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.756200 (E_RNA)
where:
Base-Base interactions energy: -139.451
where: short stacking energy: -58.135
Base-Backbone interact. energy: -0.162
local terms energy: -61.260220
where:
bonds (distance) C4'-P energy: -12.073
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -8.742
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -14.912
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -175.632304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.632304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.487069 (E_RNA)
where:
Base-Base interactions energy: -113.120
where: short stacking energy: -41.694
Base-Backbone interact. energy: 1.150
local terms energy: -65.517533
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -13.693
flat angles C4'-P-C4' energy: -13.734
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -12.497
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -109.158752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.158752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.303049 (E_RNA)
where:
Base-Base interactions energy: -74.215
where: short stacking energy: -24.483
Base-Backbone interact. energy: 0.158
local terms energy: -43.245955
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -6.360
flat angles P-C4'-P energy: -2.569
tors. eta vs tors. theta energy: -5.716
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -125.126032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.126032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.000055 (E_RNA)
where:
Base-Base interactions energy: -63.264
where: short stacking energy: -11.446
Base-Backbone interact. energy: -0.128
local terms energy: -63.608174
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -11.158
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -10.714
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -270.142592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.142592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.151469 (E_RNA)
where:
Base-Base interactions energy: -184.168
where: short stacking energy: -86.624
Base-Backbone interact. energy: -0.001
local terms energy: -85.982840
where:
bonds (distance) C4'-P energy: -12.274
bonds (distance) P-C4' energy: -17.257
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -26.665
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: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -233.128994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.128994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.565195 (E_RNA)
where:
Base-Base interactions energy: -157.310
where: short stacking energy: -69.321
Base-Backbone interact. energy: -0.417
local terms energy: -76.625283
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -13.510
flat angles C4'-P-C4' energy: -15.112
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -19.177
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -211.311676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.311676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.517218 (E_RNA)
where:
Base-Base interactions energy: -138.815
where: short stacking energy: -57.074
Base-Backbone interact. energy: -0.037
local terms energy: -72.665833
where:
bonds (distance) C4'-P energy: -10.270
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -17.470
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -189.935623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.369835 (E_RNA)
where:
Base-Base interactions energy: -123.285
where: short stacking energy: -48.968
Base-Backbone interact. energy: -0.333
local terms energy: -67.407926
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -10.524
flat angles P-C4'-P energy: -9.755
tors. eta vs tors. theta energy: -10.419
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -200.862929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.552424 (E_RNA)
where:
Base-Base interactions energy: -142.842
where: short stacking energy: -63.103
Base-Backbone interact. energy: 4.895
local terms energy: -66.740076
where:
bonds (distance) C4'-P energy: -15.425
bonds (distance) P-C4' energy: -9.503
flat angles C4'-P-C4' energy: -10.620
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -15.776
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -164.181898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.181898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.804995 (E_RNA)
where:
Base-Base interactions energy: -101.310
where: short stacking energy: -41.996
Base-Backbone interact. energy: -0.129
local terms energy: -66.366892
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -9.744
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -127.789386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.789386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.300301 (E_RNA)
where:
Base-Base interactions energy: -92.312
where: short stacking energy: -26.946
Base-Backbone interact. energy: -0.179
local terms energy: -45.809900
where:
bonds (distance) C4'-P energy: -9.610
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -5.327
flat angles P-C4'-P energy: -6.668
tors. eta vs tors. theta energy: -6.145
Dist. restrs. and SS energy: 10.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -155.803863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.803863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.912099 (E_RNA)
where:
Base-Base interactions energy: -96.668
where: short stacking energy: -32.983
Base-Backbone interact. energy: -0.291
local terms energy: -60.952719
where:
bonds (distance) C4'-P energy: -10.615
bonds (distance) P-C4' energy: -13.436
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -10.932
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -266.651799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.723520 (E_RNA)
where:
Base-Base interactions energy: -175.278
where: short stacking energy: -81.798
Base-Backbone interact. energy: -0.002
local terms energy: -91.443261
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -18.402
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -25.074
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -237.811934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.933756 (E_RNA)
where:
Base-Base interactions energy: -151.764
where: short stacking energy: -66.364
Base-Backbone interact. energy: -1.039
local terms energy: -85.612866
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -20.605
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -218.978726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.978726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.010627 (E_RNA)
where:
Base-Base interactions energy: -137.217
where: short stacking energy: -55.046
Base-Backbone interact. energy: -0.354
local terms energy: -81.439524
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -17.873
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -16.159
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: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -210.834180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.834180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.342920 (E_RNA)
where:
Base-Base interactions energy: -141.946
where: short stacking energy: -57.267
Base-Backbone interact. energy: -0.357
local terms energy: -69.536078
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: -15.863
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -208.189348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.326158 (E_RNA)
where:
Base-Base interactions energy: -133.247
where: short stacking energy: -55.651
Base-Backbone interact. energy: -0.207
local terms energy: -75.673486
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -12.876
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -171.049459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.049459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.588003 (E_RNA)
where:
Base-Base interactions energy: -110.091
where: short stacking energy: -47.202
Base-Backbone interact. energy: -0.070
local terms energy: -64.379229
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -6.484
tors. eta vs tors. theta energy: -9.292
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -127.760359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.555868 (E_RNA)
where:
Base-Base interactions energy: -82.276
where: short stacking energy: -30.761
Base-Backbone interact. energy: -0.160
local terms energy: -57.119552
where:
bonds (distance) C4'-P energy: -12.320
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -6.285
tors. eta vs tors. theta energy: -7.300
Dist. restrs. and SS energy: 11.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -102.038868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.038868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.107418 (E_RNA)
where:
Base-Base interactions energy: -59.752
where: short stacking energy: -14.398
Base-Backbone interact. energy: -0.407
local terms energy: -46.947534
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -13.163
flat angles C4'-P-C4' energy: -8.776
flat angles P-C4'-P energy: -8.664
tors. eta vs tors. theta energy: -1.560
Dist. restrs. and SS energy: 5.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -273.377922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.377922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.439234 (E_RNA)
where:
Base-Base interactions energy: -181.837
where: short stacking energy: -87.598
Base-Backbone interact. energy: -0.000
local terms energy: -91.601806
where:
bonds (distance) C4'-P energy: -15.371
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -27.405
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: 5
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -227.282049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.282049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.426232 (E_RNA)
where:
Base-Base interactions energy: -147.513
where: short stacking energy: -64.811
Base-Backbone interact. energy: -0.302
local terms energy: -79.611317
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -14.576
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -20.230
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -239.077021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.037302 (E_RNA)
where:
Base-Base interactions energy: -146.799
where: short stacking energy: -67.664
Base-Backbone interact. energy: -0.419
local terms energy: -94.667492
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -23.960
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -210.673309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.880726 (E_RNA)
where:
Base-Base interactions energy: -142.678
where: short stacking energy: -61.923
Base-Backbone interact. energy: -0.216
local terms energy: -70.405486
where:
bonds (distance) C4'-P energy: -9.294
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 1.207 (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: 6
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -200.759338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.759338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.538048 (E_RNA)
where:
Base-Base interactions energy: -132.345
where: short stacking energy: -46.960
Base-Backbone interact. energy: 0.097
local terms energy: -69.289703
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -13.257
flat angles C4'-P-C4' energy: -15.159
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -12.912
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -175.447397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.447397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.905036 (E_RNA)
where:
Base-Base interactions energy: -114.019
where: short stacking energy: -38.217
Base-Backbone interact. energy: -0.014
local terms energy: -62.525781
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -12.871
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -4.868
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -76.130219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.130219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.797964 (E_RNA)
where:
Base-Base interactions energy: -55.784
where: short stacking energy: -19.736
Base-Backbone interact. energy: -0.183
local terms energy: -35.831581
where:
bonds (distance) C4'-P energy: -8.975
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -9.640
flat angles P-C4'-P energy: -1.992
tors. eta vs tors. theta energy: 1.522
Dist. restrs. and SS energy: 15.668 (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: 4
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -95.142496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.142496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.860184 (E_RNA)
where:
Base-Base interactions energy: -55.536
where: short stacking energy: -26.566
Base-Backbone interact. energy: -1.372
local terms energy: -48.055259
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -10.755
flat angles P-C4'-P energy: -4.045
tors. eta vs tors. theta energy: -1.461
Dist. restrs. and SS energy: 8.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -276.657954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.710549 (E_RNA)
where:
Base-Base interactions energy: -180.182
where: short stacking energy: -88.976
Base-Backbone interact. energy: -0.001
local terms energy: -96.527987
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -20.140
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -27.866
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -228.393078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.685143 (E_RNA)
where:
Base-Base interactions energy: -160.552
where: short stacking energy: -72.769
Base-Backbone interact. energy: 0.892
local terms energy: -69.024407
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -13.227
flat angles C4'-P-C4' energy: -14.135
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -242.793770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.793770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.906172 (E_RNA)
where:
Base-Base interactions energy: -161.316
where: short stacking energy: -65.460
Base-Backbone interact. energy: -0.356
local terms energy: -81.420982
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -22.527
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -202.275866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.741247 (E_RNA)
where:
Base-Base interactions energy: -140.009
where: short stacking energy: -56.283
Base-Backbone interact. energy: -0.452
local terms energy: -65.464290
where:
bonds (distance) C4'-P energy: -7.732
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -14.185
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -13.745
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -183.155267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.155267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.164079 (E_RNA)
where:
Base-Base interactions energy: -116.944
where: short stacking energy: -45.295
Base-Backbone interact. energy: -0.099
local terms energy: -68.522586
where:
bonds (distance) C4'-P energy: -18.098
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -12.769
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -8.704
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -194.481551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.481551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.836831 (E_RNA)
where:
Base-Base interactions energy: -125.773
where: short stacking energy: -45.616
Base-Backbone interact. energy: -0.391
local terms energy: -68.672694
where:
bonds (distance) C4'-P energy: -12.094
bonds (distance) P-C4' energy: -18.811
flat angles C4'-P-C4' energy: -11.450
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -15.168
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: 7, replica: 4
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -122.663384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.402653 (E_RNA)
where:
Base-Base interactions energy: -79.053
where: short stacking energy: -24.381
Base-Backbone interact. energy: -0.303
local terms energy: -52.164448
where:
bonds (distance) C4'-P energy: -11.218
bonds (distance) P-C4' energy: -15.099
flat angles C4'-P-C4' energy: -10.899
flat angles P-C4'-P energy: -5.947
tors. eta vs tors. theta energy: -9.002
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -102.894672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.894672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.975759 (E_RNA)
where:
Base-Base interactions energy: -64.217
where: short stacking energy: -28.702
Base-Backbone interact. energy: -1.333
local terms energy: -50.426051
where:
bonds (distance) C4'-P energy: -12.178
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -13.332
flat angles P-C4'-P energy: -4.515
tors. eta vs tors. theta energy: -1.550
Dist. restrs. and SS energy: 13.081 (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: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -267.359681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.359681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.431709 (E_RNA)
where:
Base-Base interactions energy: -177.008
where: short stacking energy: -83.448
Base-Backbone interact. energy: -0.000
local terms energy: -90.423056
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -13.574
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -26.173
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -244.957133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.957133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.007977 (E_RNA)
where:
Base-Base interactions energy: -161.435
where: short stacking energy: -70.834
Base-Backbone interact. energy: -0.405
local terms energy: -83.167573
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -21.189
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: 5
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -223.592561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.592561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.708591 (E_RNA)
where:
Base-Base interactions energy: -148.594
where: short stacking energy: -61.382
Base-Backbone interact. energy: -0.050
local terms energy: -75.063935
where:
bonds (distance) C4'-P energy: -11.821
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -17.503
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: 2
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -204.875796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.875796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.528216 (E_RNA)
where:
Base-Base interactions energy: -141.385
where: short stacking energy: -58.967
Base-Backbone interact. energy: -0.433
local terms energy: -65.385667
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -12.645
flat angles C4'-P-C4' energy: -12.752
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -14.972
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -178.472732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.177874 (E_RNA)
where:
Base-Base interactions energy: -118.886
where: short stacking energy: -49.270
Base-Backbone interact. energy: 2.004
local terms energy: -64.295522
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -7.564
flat angles P-C4'-P energy: -8.327
tors. eta vs tors. theta energy: -11.049
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -171.313818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.313818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.987296 (E_RNA)
where:
Base-Base interactions energy: -115.820
where: short stacking energy: -44.305
Base-Backbone interact. energy: -0.322
local terms energy: -57.208660
where:
bonds (distance) C4'-P energy: -17.236
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -8.427
flat angles P-C4'-P energy: -4.303
tors. eta vs tors. theta energy: -12.532
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -131.973243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.973243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.390286 (E_RNA)
where:
Base-Base interactions energy: -85.872
where: short stacking energy: -39.218
Base-Backbone interact. energy: -0.003
local terms energy: -57.342290
where:
bonds (distance) C4'-P energy: -13.764
bonds (distance) P-C4' energy: -11.328
flat angles C4'-P-C4' energy: -12.945
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -7.750
Dist. restrs. and SS energy: 9.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -72.326398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.326398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.664706 (E_RNA)
where:
Base-Base interactions energy: -48.270
where: short stacking energy: -25.025
Base-Backbone interact. energy: -0.013
local terms energy: -35.646873
where:
bonds (distance) C4'-P energy: -14.539
bonds (distance) P-C4' energy: -13.258
flat angles C4'-P-C4' energy: -1.551
flat angles P-C4'-P energy: -3.083
tors. eta vs tors. theta energy: -3.216
Dist. restrs. and SS energy: 10.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -239.942912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.942912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.967527 (E_RNA)
where:
Base-Base interactions energy: -162.076
where: short stacking energy: -70.609
Base-Backbone interact. energy: -0.351
local terms energy: -78.493965
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -21.349
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -257.916788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.282932 (E_RNA)
where:
Base-Base interactions energy: -177.720
where: short stacking energy: -89.752
Base-Backbone interact. energy: -0.014
local terms energy: -80.548177
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -8.926
tors. eta vs tors. theta energy: -25.370
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: 2
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -218.115840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.535917 (E_RNA)
where:
Base-Base interactions energy: -144.662
where: short stacking energy: -61.892
Base-Backbone interact. energy: -0.168
local terms energy: -75.432411
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -11.005
Dist. restrs. and SS energy: 0.420 (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: 5
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -209.212197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.212197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.759610 (E_RNA)
where:
Base-Base interactions energy: -134.251
where: short stacking energy: -54.329
Base-Backbone interact. energy: 0.125
local terms energy: -75.633691
where:
bonds (distance) C4'-P energy: -9.798
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -15.635
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -191.712475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.712475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.706025 (E_RNA)
where:
Base-Base interactions energy: -122.290
where: short stacking energy: -48.260
Base-Backbone interact. energy: -0.033
local terms energy: -71.087043
where:
bonds (distance) C4'-P energy: -14.349
bonds (distance) P-C4' energy: -15.832
flat angles C4'-P-C4' energy: -16.632
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -14.912
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -183.269785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.391525 (E_RNA)
where:
Base-Base interactions energy: -119.051
where: short stacking energy: -49.855
Base-Backbone interact. energy: -0.145
local terms energy: -72.719801
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -11.816
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.525 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -124.688229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.688229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.863880 (E_RNA)
where:
Base-Base interactions energy: -73.798
where: short stacking energy: -30.007
Base-Backbone interact. energy: 1.054
local terms energy: -64.979995
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -4.617
Dist. restrs. and SS energy: 10.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -84.800335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.800335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.014972 (E_RNA)
where:
Base-Base interactions energy: -57.573
where: short stacking energy: -11.705
Base-Backbone interact. energy: -0.544
local terms energy: -34.476754
where:
bonds (distance) C4'-P energy: -10.303
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -10.568
flat angles P-C4'-P energy: -4.999
tors. eta vs tors. theta energy: 7.783
Dist. restrs. and SS energy: 7.215 (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: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -246.262160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.262160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.904756 (E_RNA)
where:
Base-Base interactions energy: -159.872
where: short stacking energy: -67.999
Base-Backbone interact. energy: -0.358
local terms energy: -87.384202
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -22.064
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -271.001542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.001542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.475359 (E_RNA)
where:
Base-Base interactions energy: -176.627
where: short stacking energy: -80.992
Base-Backbone interact. energy: -0.001
local terms energy: -94.847761
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -206.777391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.067590 (E_RNA)
where:
Base-Base interactions energy: -126.646
where: short stacking energy: -49.681
Base-Backbone interact. energy: -0.137
local terms energy: -82.179154
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -19.840
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -14.244
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -216.905090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.086481 (E_RNA)
where:
Base-Base interactions energy: -140.015
where: short stacking energy: -56.162
Base-Backbone interact. energy: 0.492
local terms energy: -77.563820
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -18.038
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -14.382
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: 6
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -185.688364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.688364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.343452 (E_RNA)
where:
Base-Base interactions energy: -121.541
where: short stacking energy: -50.505
Base-Backbone interact. energy: -0.032
local terms energy: -66.770029
where:
bonds (distance) C4'-P energy: -11.657
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -11.114
Dist. restrs. and SS energy: 2.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -170.724558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.724558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.679955 (E_RNA)
where:
Base-Base interactions energy: -109.044
where: short stacking energy: -45.259
Base-Backbone interact. energy: -0.047
local terms energy: -66.695273
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -11.534
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -8.486
tors. eta vs tors. theta energy: -12.823
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -149.982061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.982061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.516651 (E_RNA)
where:
Base-Base interactions energy: -93.820
where: short stacking energy: -34.521
Base-Backbone interact. energy: -0.205
local terms energy: -60.055842
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -15.688
flat angles C4'-P-C4' energy: -15.676
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -9.989
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -80.196404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.196404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.079997 (E_RNA)
where:
Base-Base interactions energy: -52.148
where: short stacking energy: -11.666
Base-Backbone interact. energy: 4.372
local terms energy: -40.882100
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -9.355
flat angles P-C4'-P energy: -7.335
tors. eta vs tors. theta energy: 6.151
Dist. restrs. and SS energy: 7.884 (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: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -278.317538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.317538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.369925 (E_RNA)
where:
Base-Base interactions energy: -187.082
where: short stacking energy: -89.869
Base-Backbone interact. energy: -0.000
local terms energy: -91.287977
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -28.202
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: 7
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -243.956345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.956345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.323606 (E_RNA)
where:
Base-Base interactions energy: -160.078
where: short stacking energy: -69.861
Base-Backbone interact. energy: -0.435
local terms energy: -84.210202
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -19.944
Dist. restrs. and SS energy: 0.367 (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: 5
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -219.396910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.520813 (E_RNA)
where:
Base-Base interactions energy: -141.215
where: short stacking energy: -58.400
Base-Backbone interact. energy: 0.336
local terms energy: -79.038865
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -16.555
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -19.200
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -206.115988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.403845 (E_RNA)
where:
Base-Base interactions energy: -134.571
where: short stacking energy: -56.678
Base-Backbone interact. energy: -0.080
local terms energy: -71.989146
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -12.732
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -10.825
tors. eta vs tors. theta energy: -13.160
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -162.966600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.966600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.415673 (E_RNA)
where:
Base-Base interactions energy: -111.500
where: short stacking energy: -43.109
Base-Backbone interact. energy: -0.061
local terms energy: -54.831663
where:
bonds (distance) C4'-P energy: -10.622
bonds (distance) P-C4' energy: -15.461
flat angles C4'-P-C4' energy: -12.078
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -7.311
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -184.574383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.484372 (E_RNA)
where:
Base-Base interactions energy: -119.566
where: short stacking energy: -46.104
Base-Backbone interact. energy: 0.429
local terms energy: -67.347575
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -12.776
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -12.614
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -174.689911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.374907 (E_RNA)
where:
Base-Base interactions energy: -123.670
where: short stacking energy: -45.223
Base-Backbone interact. energy: 0.239
local terms energy: -54.935181
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -9.655
flat angles C4'-P-C4' energy: -8.357
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: -11.415
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -62.735089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.735089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.615202 (E_RNA)
where:
Base-Base interactions energy: -30.182
where: short stacking energy: -6.455
Base-Backbone interact. energy: 0.462
local terms energy: -44.350003
where:
bonds (distance) C4'-P energy: -9.837
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -9.458
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: 5.528
Dist. restrs. and SS energy: 10.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -283.229596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.260609 (E_RNA)
where:
Base-Base interactions energy: -192.535
where: short stacking energy: -93.071
Base-Backbone interact. energy: -0.001
local terms energy: -90.724585
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -10.077
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -28.986
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: 2, replica: 7
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -228.835647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.835647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.116699 (E_RNA)
where:
Base-Base interactions energy: -151.998
where: short stacking energy: -64.537
Base-Backbone interact. energy: -0.409
local terms energy: -76.709556
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -7.954
tors. eta vs tors. theta energy: -17.435
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: 5
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -218.395431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.934378 (E_RNA)
where:
Base-Base interactions energy: -146.475
where: short stacking energy: -64.616
Base-Backbone interact. energy: 0.153
local terms energy: -74.575456
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -10.242
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -17.550
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -193.036979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.036979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.171579 (E_RNA)
where:
Base-Base interactions energy: -137.038
where: short stacking energy: -55.664
Base-Backbone interact. energy: -0.062
local terms energy: -57.210006
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -16.625
flat angles C4'-P-C4' energy: -13.677
flat angles P-C4'-P energy: -4.226
tors. eta vs tors. theta energy: -8.078
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -175.075642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.075642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.942351 (E_RNA)
where:
Base-Base interactions energy: -114.331
where: short stacking energy: -45.722
Base-Backbone interact. energy: -0.149
local terms energy: -66.609102
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -15.794
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -7.833
tors. eta vs tors. theta energy: -10.846
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -197.205105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.205105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.021222 (E_RNA)
where:
Base-Base interactions energy: -137.474
where: short stacking energy: -58.018
Base-Backbone interact. energy: -0.202
local terms energy: -62.312978
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -15.879
flat angles C4'-P-C4' energy: -8.755
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -12.829
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -158.533866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.533866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.022575 (E_RNA)
where:
Base-Base interactions energy: -110.569
where: short stacking energy: -42.782
Base-Backbone interact. energy: -0.552
local terms energy: -50.901451
where:
bonds (distance) C4'-P energy: -8.599
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -9.783
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 3.489 (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: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -65.643711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.643711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.856571 (E_RNA)
where:
Base-Base interactions energy: -44.848
where: short stacking energy: -14.544
Base-Backbone interact. energy: 0.635
local terms energy: -40.652009
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -12.794
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: 4.439
Dist. restrs. and SS energy: 18.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -271.908074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.908074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.032662 (E_RNA)
where:
Base-Base interactions energy: -177.488
where: short stacking energy: -91.468
Base-Backbone interact. energy: -0.002
local terms energy: -94.542872
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -25.549
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: 7
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -219.310359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.310359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.873938 (E_RNA)
where:
Base-Base interactions energy: -142.036
where: short stacking energy: -57.524
Base-Backbone interact. energy: -0.133
local terms energy: -77.705759
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -13.359
flat angles P-C4'-P energy: -10.343
tors. eta vs tors. theta energy: -18.325
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -205.997150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.270733 (E_RNA)
where:
Base-Base interactions energy: -135.112
where: short stacking energy: -49.899
Base-Backbone interact. energy: 1.669
local terms energy: -72.827117
where:
bonds (distance) C4'-P energy: -10.490
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -17.477
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: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -186.812053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.812053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.949198 (E_RNA)
where:
Base-Base interactions energy: -130.173
where: short stacking energy: -49.480
Base-Backbone interact. energy: 0.680
local terms energy: -58.947866
where:
bonds (distance) C4'-P energy: -5.280
bonds (distance) P-C4' energy: -17.260
flat angles C4'-P-C4' energy: -15.505
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -9.225
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -196.455285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.455285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.648401 (E_RNA)
where:
Base-Base interactions energy: -129.863
where: short stacking energy: -53.316
Base-Backbone interact. energy: -0.398
local terms energy: -68.223724
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -4.947
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -14.845
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -158.545363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.545363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.218716 (E_RNA)
where:
Base-Base interactions energy: -102.112
where: short stacking energy: -39.148
Base-Backbone interact. energy: -0.847
local terms energy: -64.721612
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -13.528
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -9.377
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.462 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -149.878490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.878490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.752620 (E_RNA)
where:
Base-Base interactions energy: -101.757
where: short stacking energy: -40.329
Base-Backbone interact. energy: -0.140
local terms energy: -49.855489
where:
bonds (distance) C4'-P energy: -10.089
bonds (distance) P-C4' energy: -13.943
flat angles C4'-P-C4' energy: -14.236
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -3.688
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -80.997432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.997432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.096821 (E_RNA)
where:
Base-Base interactions energy: -65.908
where: short stacking energy: -15.596
Base-Backbone interact. energy: -1.038
local terms energy: -27.432902
where:
bonds (distance) C4'-P energy: -12.136
bonds (distance) P-C4' energy: -5.567
flat angles C4'-P-C4' energy: -13.229
flat angles P-C4'-P energy: -3.527
tors. eta vs tors. theta energy: 7.026
Dist. restrs. and SS energy: 13.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -271.484082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.611933 (E_RNA)
where:
Base-Base interactions energy: -177.097
where: short stacking energy: -86.599
Base-Backbone interact. energy: -0.002
local terms energy: -94.513385
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -25.230
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -217.139489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.139489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.506486 (E_RNA)
where:
Base-Base interactions energy: -136.573
where: short stacking energy: -51.588
Base-Backbone interact. energy: -0.497
local terms energy: -80.436964
where:
bonds (distance) C4'-P energy: -12.832
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -17.545
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -228.463036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.463036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.582108 (E_RNA)
where:
Base-Base interactions energy: -147.292
where: short stacking energy: -63.197
Base-Backbone interact. energy: -0.084
local terms energy: -81.834632
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -20.028
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -205.876969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.876969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.361720 (E_RNA)
where:
Base-Base interactions energy: -132.712
where: short stacking energy: -55.835
Base-Backbone interact. energy: -0.540
local terms energy: -73.109487
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -12.242
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -14.252
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: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -201.464573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.472394 (E_RNA)
where:
Base-Base interactions energy: -139.630
where: short stacking energy: -55.928
Base-Backbone interact. energy: 0.260
local terms energy: -65.265332
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -12.184
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -10.755
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -173.836321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.836321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.558273 (E_RNA)
where:
Base-Base interactions energy: -111.113
where: short stacking energy: -39.656
Base-Backbone interact. energy: 1.424
local terms energy: -67.185508
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -6.993
tors. eta vs tors. theta energy: -12.010
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -138.734370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.455313 (E_RNA)
where:
Base-Base interactions energy: -96.033
where: short stacking energy: -35.902
Base-Backbone interact. energy: -0.407
local terms energy: -46.015176
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -10.757
flat angles C4'-P-C4' energy: -6.319
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -4.717
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -96.368964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.368964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.607535 (E_RNA)
where:
Base-Base interactions energy: -62.834
where: short stacking energy: -11.792
Base-Backbone interact. energy: -0.169
local terms energy: -39.947645
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -8.516
flat angles P-C4'-P energy: -3.375
tors. eta vs tors. theta energy: 0.864
Dist. restrs. and SS energy: 5.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -266.832247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.832247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.403373 (E_RNA)
where:
Base-Base interactions energy: -175.420
where: short stacking energy: -82.562
Base-Backbone interact. energy: 1.980
local terms energy: -93.962900
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -20.198
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -24.851
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: 2, replica: 5
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -200.464400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.464400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.916758 (E_RNA)
where:
Base-Base interactions energy: -131.364
where: short stacking energy: -44.335
Base-Backbone interact. energy: -0.749
local terms energy: -68.803920
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -17.406
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -8.475
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: 3, replica: 4
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -219.986404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.087752 (E_RNA)
where:
Base-Base interactions energy: -152.728
where: short stacking energy: -59.084
Base-Backbone interact. energy: -0.457
local terms energy: -66.903348
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -14.893
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -13.320
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: 4, replica: 7
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -210.197036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.349626 (E_RNA)
where:
Base-Base interactions energy: -144.003
where: short stacking energy: -55.299
Base-Backbone interact. energy: -0.121
local terms energy: -67.385366
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -18.114
flat angles C4'-P-C4' energy: -16.456
flat angles P-C4'-P energy: -9.866
tors. eta vs tors. theta energy: -10.688
Dist. restrs. and SS energy: 0.153 (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: 496
Temperature: 1.157143
Total energy: -170.966928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.966928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.908262 (E_RNA)
where:
Base-Base interactions energy: -111.790
where: short stacking energy: -43.814
Base-Backbone interact. energy: -0.410
local terms energy: -61.758354
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -7.762
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -178.751282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.751282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.072719 (E_RNA)
where:
Base-Base interactions energy: -114.640
where: short stacking energy: -48.199
Base-Backbone interact. energy: -0.165
local terms energy: -68.401189
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -9.822
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -10.076
Dist. restrs. and SS energy: 4.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -120.641522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.641522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.945016 (E_RNA)
where:
Base-Base interactions energy: -72.203
where: short stacking energy: -26.760
Base-Backbone interact. energy: -0.174
local terms energy: -55.261338
where:
bonds (distance) C4'-P energy: -11.238
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -10.078
flat angles P-C4'-P energy: -8.897
tors. eta vs tors. theta energy: -7.415
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -176.852300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.789972 (E_RNA)
where:
Base-Base interactions energy: -124.354
where: short stacking energy: -51.668
Base-Backbone interact. energy: 4.455
local terms energy: -63.891223
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -18.677
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -13.781
Dist. restrs. and SS energy: 6.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -268.602516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.676277 (E_RNA)
where:
Base-Base interactions energy: -178.306
where: short stacking energy: -88.513
Base-Backbone interact. energy: -0.064
local terms energy: -90.306711
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -27.193
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: 2, replica: 4
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -224.784432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.784432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.467016 (E_RNA)
where:
Base-Base interactions energy: -143.970
where: short stacking energy: -60.848
Base-Backbone interact. energy: 0.170
local terms energy: -82.020042
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: -18.526
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -197.940391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.940391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.255967 (E_RNA)
where:
Base-Base interactions energy: -128.594
where: short stacking energy: -47.961
Base-Backbone interact. energy: -0.346
local terms energy: -69.316501
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -16.248
flat angles P-C4'-P energy: -9.314
tors. eta vs tors. theta energy: -12.633
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: 7
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -210.177021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.177021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.493583 (E_RNA)
where:
Base-Base interactions energy: -141.733
where: short stacking energy: -58.198
Base-Backbone interact. energy: -0.066
local terms energy: -69.669741
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -16.077
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -14.413
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -185.053194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.001384 (E_RNA)
where:
Base-Base interactions energy: -124.991
where: short stacking energy: -44.456
Base-Backbone interact. energy: -0.120
local terms energy: -61.829706
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -11.705
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -7.967
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -179.331774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.014958 (E_RNA)
where:
Base-Base interactions energy: -123.059
where: short stacking energy: -47.524
Base-Backbone interact. energy: -0.090
local terms energy: -56.908549
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -8.363
tors. eta vs tors. theta energy: -11.269
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -112.164986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.164986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.305714 (E_RNA)
where:
Base-Base interactions energy: -68.921
where: short stacking energy: -33.086
Base-Backbone interact. energy: -0.302
local terms energy: -52.989561
where:
bonds (distance) C4'-P energy: -11.466
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -10.630
flat angles P-C4'-P energy: -7.050
tors. eta vs tors. theta energy: -4.500
Dist. restrs. and SS energy: 7.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -127.333674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.333674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.647333 (E_RNA)
where:
Base-Base interactions energy: -86.665
where: short stacking energy: -29.469
Base-Backbone interact. energy: 2.453
local terms energy: -51.434507
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -12.498
flat angles C4'-P-C4' energy: -8.951
flat angles P-C4'-P energy: -10.988
tors. eta vs tors. theta energy: -3.320
Dist. restrs. and SS energy: 8.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -272.029940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.029940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.763777 (E_RNA)
where:
Base-Base interactions energy: -185.997
where: short stacking energy: -86.642
Base-Backbone interact. energy: -0.005
local terms energy: -86.762472
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -16.747
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -24.606
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -230.027017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.027017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.683128 (E_RNA)
where:
Base-Base interactions energy: -153.553
where: short stacking energy: -68.590
Base-Backbone interact. energy: -0.357
local terms energy: -76.772277
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -15.335
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -18.088
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: 3, replica: 7
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -223.483306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.623736 (E_RNA)
where:
Base-Base interactions energy: -145.521
where: short stacking energy: -59.528
Base-Backbone interact. energy: -0.150
local terms energy: -78.253050
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -13.904
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -196.723828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.643503 (E_RNA)
where:
Base-Base interactions energy: -128.009
where: short stacking energy: -48.851
Base-Backbone interact. energy: -0.462
local terms energy: -70.172011
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -11.220
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -12.280
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -202.963564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.963564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.747190 (E_RNA)
where:
Base-Base interactions energy: -135.941
where: short stacking energy: -51.622
Base-Backbone interact. energy: -0.184
local terms energy: -68.392406
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -15.475
flat angles C4'-P-C4' energy: -11.850
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -13.651
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -186.798448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.026182 (E_RNA)
where:
Base-Base interactions energy: -109.118
where: short stacking energy: -36.174
Base-Backbone interact. energy: -0.211
local terms energy: -78.697169
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -9.992
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -151.275733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.878966 (E_RNA)
where:
Base-Base interactions energy: -104.547
where: short stacking energy: -40.150
Base-Backbone interact. energy: -0.280
local terms energy: -54.052439
where:
bonds (distance) C4'-P energy: -9.508
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -11.544
flat angles P-C4'-P energy: -10.275
tors. eta vs tors. theta energy: -8.748
Dist. restrs. and SS energy: 7.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -127.599412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.998795 (E_RNA)
where:
Base-Base interactions energy: -87.301
where: short stacking energy: -29.486
Base-Backbone interact. energy: 0.249
local terms energy: -51.333881
where:
bonds (distance) C4'-P energy: -14.154
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -12.501
flat angles P-C4'-P energy: -2.092
tors. eta vs tors. theta energy: -7.454
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.387 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -273.958947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.958947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.055930 (E_RNA)
where:
Base-Base interactions energy: -182.072
where: short stacking energy: -88.662
Base-Backbone interact. energy: -0.001
local terms energy: -91.982986
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -26.537
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: 7
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -226.840497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.840497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.047071 (E_RNA)
where:
Base-Base interactions energy: -146.645
where: short stacking energy: -61.340
Base-Backbone interact. energy: -0.101
local terms energy: -80.771988
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: -16.246
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -221.808191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.808191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.079077 (E_RNA)
where:
Base-Base interactions energy: -146.989
where: short stacking energy: -61.406
Base-Backbone interact. energy: -0.383
local terms energy: -74.707424
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -16.916
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -17.451
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: 2
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -197.057314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.308449 (E_RNA)
where:
Base-Base interactions energy: -134.600
where: short stacking energy: -52.694
Base-Backbone interact. energy: 2.063
local terms energy: -65.771374
where:
bonds (distance) C4'-P energy: -14.950
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -15.599
flat angles P-C4'-P energy: -6.348
tors. eta vs tors. theta energy: -9.887
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -202.677114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.632721 (E_RNA)
where:
Base-Base interactions energy: -135.352
where: short stacking energy: -51.791
Base-Backbone interact. energy: -0.470
local terms energy: -68.982037
where:
bonds (distance) C4'-P energy: -13.676
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -14.191
flat angles P-C4'-P energy: -8.260
tors. eta vs tors. theta energy: -16.956
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -168.637830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.165115 (E_RNA)
where:
Base-Base interactions energy: -109.799
where: short stacking energy: -41.483
Base-Backbone interact. energy: 0.325
local terms energy: -60.690708
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -13.989
flat angles C4'-P-C4' energy: -11.690
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -6.932
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -150.774361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.774361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.651797 (E_RNA)
where:
Base-Base interactions energy: -97.435
where: short stacking energy: -36.370
Base-Backbone interact. energy: -0.142
local terms energy: -60.074547
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -13.593
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -132.059324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.059324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.203014 (E_RNA)
where:
Base-Base interactions energy: -78.633
where: short stacking energy: -34.192
Base-Backbone interact. energy: -0.408
local terms energy: -63.338543
where:
bonds (distance) C4'-P energy: -11.809
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -8.836
tors. eta vs tors. theta energy: -9.051
Dist. restrs. and SS energy: 9.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -267.577262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.577262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.612419 (E_RNA)
where:
Base-Base interactions energy: -179.081
where: short stacking energy: -86.704
Base-Backbone interact. energy: 0.050
local terms energy: -88.581214
where:
bonds (distance) C4'-P energy: -14.543
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -14.409
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -28.917
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: 7
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -231.069546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.069546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.208099 (E_RNA)
where:
Base-Base interactions energy: -154.616
where: short stacking energy: -68.966
Base-Backbone interact. energy: -0.115
local terms energy: -76.519700
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -15.332
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -210.152728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.152728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.207309 (E_RNA)
where:
Base-Base interactions energy: -140.081
where: short stacking energy: -51.927
Base-Backbone interact. energy: -0.795
local terms energy: -69.331785
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -13.036
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -12.409
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: 4, replica: 4
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -208.357740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.357740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.007162 (E_RNA)
where:
Base-Base interactions energy: -136.439
where: short stacking energy: -55.800
Base-Backbone interact. energy: -0.461
local terms energy: -72.306038
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -12.603
flat angles P-C4'-P energy: -10.295
tors. eta vs tors. theta energy: -13.799
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -177.197513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.197513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.743122 (E_RNA)
where:
Base-Base interactions energy: -118.584
where: short stacking energy: -49.318
Base-Backbone interact. energy: -0.171
local terms energy: -62.732817
where:
bonds (distance) C4'-P energy: -8.969
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -14.803
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -195.606409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.606409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.642828 (E_RNA)
where:
Base-Base interactions energy: -131.781
where: short stacking energy: -51.468
Base-Backbone interact. energy: -0.339
local terms energy: -63.522527
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -11.622
flat angles C4'-P-C4' energy: -10.129
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -14.587
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: 7, replica: 6
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -161.156621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.451597 (E_RNA)
where:
Base-Base interactions energy: -104.724
where: short stacking energy: -26.213
Base-Backbone interact. energy: -0.832
local terms energy: -55.970863
where:
bonds (distance) C4'-P energy: -12.710
bonds (distance) P-C4' energy: -18.834
flat angles C4'-P-C4' energy: -13.199
flat angles P-C4'-P energy: -3.380
tors. eta vs tors. theta energy: -7.847
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -104.382212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.382212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.301854 (E_RNA)
where:
Base-Base interactions energy: -62.810
where: short stacking energy: -28.604
Base-Backbone interact. energy: -0.114
local terms energy: -52.483156
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -15.585
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -1.688
Dist. restrs. and SS energy: 10.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -278.437048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.437048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.520407 (E_RNA)
where:
Base-Base interactions energy: -180.955
where: short stacking energy: -85.721
Base-Backbone interact. energy: -0.001
local terms energy: -97.564235
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -25.963
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: 7
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -225.182958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.192115 (E_RNA)
where:
Base-Base interactions energy: -145.402
where: short stacking energy: -59.294
Base-Backbone interact. energy: 1.245
local terms energy: -81.389439
where:
bonds (distance) C4'-P energy: -14.767
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -14.641
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -211.837131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.129388 (E_RNA)
where:
Base-Base interactions energy: -140.833
where: short stacking energy: -56.857
Base-Backbone interact. energy: -0.152
local terms energy: -71.470790
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -10.937
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -210.545763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.545763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.070620 (E_RNA)
where:
Base-Base interactions energy: -134.695
where: short stacking energy: -52.379
Base-Backbone interact. energy: -0.230
local terms energy: -76.145210
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -9.884
tors. eta vs tors. theta energy: -13.046
Dist. restrs. and SS energy: 0.525 (S_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: 501
Temperature: 1.157143
Total energy: -180.934012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.921819 (E_RNA)
where:
Base-Base interactions energy: -112.913
where: short stacking energy: -48.092
Base-Backbone interact. energy: -0.317
local terms energy: -70.132944
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -15.440
flat angles C4'-P-C4' energy: -14.459
flat angles P-C4'-P energy: -6.844
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -198.271516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.271516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.460460 (E_RNA)
where:
Base-Base interactions energy: -132.292
where: short stacking energy: -55.736
Base-Backbone interact. energy: -0.410
local terms energy: -65.757987
where:
bonds (distance) C4'-P energy: -13.992
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -6.099
tors. eta vs tors. theta energy: -16.238
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -167.907014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.538803 (E_RNA)
where:
Base-Base interactions energy: -106.473
where: short stacking energy: -39.592
Base-Backbone interact. energy: -0.786
local terms energy: -61.324602
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -9.942
flat angles P-C4'-P energy: -7.602
tors. eta vs tors. theta energy: -9.890
Dist. restrs. and SS energy: 0.632 (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: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -99.418763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.418763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.749662 (E_RNA)
where:
Base-Base interactions energy: -68.580
where: short stacking energy: -15.624
Base-Backbone interact. energy: 0.147
local terms energy: -37.828081
where:
bonds (distance) C4'-P energy: -9.212
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -12.210
flat angles P-C4'-P energy: -0.624
tors. eta vs tors. theta energy: 3.324
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1204481
moves confirmed later: 1241392
all moves confirmed: 2445873
percent of confirmed moves: 3.057341
current total energy: -243.783607
recalc. total energy: -243.783607
replica 7 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1623794
moves confirmed later: 1804237
all moves confirmed: 3428031
percent of confirmed moves: 4.285039
current total energy: -175.246956
recalc. total energy: -175.246956
replica 4 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1630683
moves confirmed later: 1811808
all moves confirmed: 3442491
percent of confirmed moves: 4.303114
current total energy: -178.753302
recalc. total energy: -178.753302
replica 2 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1710615
moves confirmed later: 1930923
all moves confirmed: 3641538
percent of confirmed moves: 4.551922
current total energy: -182.249728
recalc. total energy: -182.249728
replica 5 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1537120
moves confirmed later: 1706273
all moves confirmed: 3243393
percent of confirmed moves: 4.054241
current total energy: -174.720112
recalc. total energy: -174.720112
replica 1 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1828530
moves confirmed later: 2019178
all moves confirmed: 3847708
percent of confirmed moves: 4.809635
current total energy: -122.409687
recalc. total energy: -122.409687
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1780425
moves confirmed later: 1968323
all moves confirmed: 3748748
percent of confirmed moves: 4.685935
current total energy: -123.408651
recalc. total energy: -123.408651
replica 8 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1747010
moves confirmed later: 1933692
all moves confirmed: 3680702
percent of confirmed moves: 4.600878
current total energy: -66.046149
recalc. total energy: -66.046149
out arg RESULTS//1/Two-chained_RNA-a4d33759_01
Time of doing 800000 iterations: 239.502 seconds